Showing metabocard for CL(a-15:0/18:0/21:0/i-22:0) (HMDB0234375) (2024)

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Showing metabocard for CL(a-15:0/18:0/21:0/i-22:0) (HMDB0234375) (1)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML

Record Information
Version5.0
StatusPredicted
Creation Date2017-10-16 20:09:13 UTC
Update Date2022-11-30 19:51:08 UTC
HMDB IDHMDB0234375
Secondary Accession NumbersNone
Metabolite Identification
Common NameCL(a-15:0/18:0/21:0/i-22:0)
DescriptionCL(a-15:0/18:0/21:0/i-22:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(a-15:0/18:0/21:0/i-22:0) contains one chain of 12-methyltetradecanoic acid at the C1 position, one chain of octadecanoic acid at the C2 position, one chain of heneicosanoic acid at the C3 position, one chain of 20-methylheneicosanoic acid at the C4 position. Cardiolipins are known to be present in all mammalian cells especially cells with a high number of mitochondria. De novo synthesis of Cardiolipins begins with condensing phosphatidic acid (PA) with cytidine-5’-triphosphate (CTP) to form cytidine-diphosphate-1,2-diacyl-sn-glycerol (CDP- DG). Glycerol-3-phosphate is subsequently added to this newly formed CDP-DG molecule to form phosphatidylglycerol phosphate (PGP), which is immediately dephosphorylated to form PG. The final step is the process of condensing the PG molecule with another CDP-DG molecule to form a new cardiolipin, which is catalyzed by cardiolipin synthase. All new cardiolipins will immediately undergo a series remodeling resulting in the common cardiolipin compositions. (PMID:16442164 ). Cardiolipin synthase shows no selectivity for fatty acyl chains used in the de novo synthesis of cardiolipin (PMID:16442164 ). Tafazzin is an important enzyme in the remodeling of cardiolipins, and opposite to cardiolipin synthase, it shows strong acyl specificity. This suggest that the specificity in cardiolipin composition is achieved through the remodeling steps. Mutation in the tafazzin gene disrupts the remodeling of cardiolipin and is the cause of Barth syndrome (BTHS), a X-linked human disease (PMID: 16973164 ). BTHS patients seems to lack acyl specificity and as a result, there are many potential cardiolipin species that can exists (PMID: 16226238 ). Common fatty acyl chains determined through methods such as gas chromatography and high-performance liquid chromatography are used to generate various cardiolipins and a representative molecule is chosen from each variation.
Structure

Showing metabocard for CL(a-15:0/18:0/21:0/i-22:0) (HMDB0234375) (2)

MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0234375 (CL(a-15:0/18:0/21:0/i-22:0))

1'-[1-12-methyltetradecanoyl,2-octadecanoyl-sn-glycero-3-phospho],3'-[1-heneicosanoyl,2-20-methylheneicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(a-15:0/18:0/21:0/i-22:0) Mrv1652310161722092D 107106 0 0 1 0 999 V2000 28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1458 -10.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -8.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6347 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9205 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2064 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4923 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4923 -5.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7782 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1782 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1782 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4641 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7500 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0358 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3217 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6076 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8935 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1794 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4653 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7512 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0371 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3229 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6088 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8947 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1806 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4665 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7524 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0383 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4877 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7735 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0594 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3453 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6312 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9171 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2030 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0606 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2890 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5749 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8608 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1467 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0044 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2903 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5761 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1479 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4338 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7197 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0056 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8632 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 -10.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 9 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 1 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 12 28 1 0 0 0 0 13 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 5 1 0 0 0 0 15 11 1 0 0 0 0 19 18 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 1 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 22 63 1 0 0 0 0 23 85 1 0 0 0 0 25 4 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 21 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 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Download

3D MOL for HMDB0234375 (CL(a-15:0/18:0/21:0/i-22:0))

HMDB0234375 RDKit 3DCL(a-15:0/18:0/21:0/i-22:0)270269 0 0 0 0 0 0 0 0999 V2000 -5.4712 -7.0537 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -6.0637 -1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9763 -5.3160 -1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -4.3364 -2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4478 -3.6019 -2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5960 -2.6221 -3.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9662 -1.9530 -3.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1743 -0.9970 -4.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2838 0.1516 -5.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2889 1.3125 -4.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0378 1.1367 -2.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0472 2.5123 -2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8630 2.5057 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9061 1.6899 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8322 1.8834 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5962 1.5933 2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0937 0.1649 2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8274 0.1832 3.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2054 -1.1540 3.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 -1.0546 4.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -2.3784 4.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 -3.4323 4.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -2.4708 4.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 -3.6785 5.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 -3.4270 5.4496 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0060 -4.6443 5.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -5.2561 4.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -6.5605 3.7101 P 0 0 0 0 0 5 0 0 0 0 0 0 2.1139 -6.3944 4.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -7.9671 4.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 -6.7320 2.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -7.2298 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -7.4358 0.0212 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6453 -8.0013 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 -6.1970 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -5.4502 -0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -4.1013 -1.7935 P 0 0 0 0 0 5 0 0 0 0 0 0 2.0225 -3.6509 -2.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 -4.3817 -3.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 -2.8489 -0.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -2.9975 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 -2.1520 1.5622 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5709 -2.6359 2.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -2.2992 1.9151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 -2.5711 2.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 -3.1546 3.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -2.1469 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 -2.7753 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5493 -2.2968 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 -0.8209 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8817 -0.5377 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3436 0.8760 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2346 1.8613 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7888 3.2951 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5849 4.1837 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 5.6487 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6835 5.9338 -1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9495 7.4116 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 5.5356 -3.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 6.2706 -3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -0.7707 1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 0.0941 1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 -0.5031 2.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 1.5185 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.3969 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 3.8190 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 4.8988 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 5.0894 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 6.3319 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 6.7387 -2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 6.0125 -3.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 6.6827 -4.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 6.6487 -4.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 5.2748 -5.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 5.3379 -5.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 4.0210 -5.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 3.9828 -5.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4118 2.6370 -6.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9258 2.5632 -6.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3725 1.1850 -6.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -2.7158 6.6467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -1.4937 6.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.9665 5.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 -0.5786 7.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 0.3446 7.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 1.4171 8.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 2.2337 7.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 2.9685 6.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 2.4304 5.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 1.4480 4.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 1.0907 3.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 2.1916 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 1.5985 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 2.4443 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 2.8516 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 1.6854 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 2.2337 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 1.2554 -3.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 0.2345 -3.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 0.7452 -2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 -0.4861 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 -0.2716 -1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3633 -1.6319 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 0.6097 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3795 -8.0959 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3070 -7.0539 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -6.8694 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 -6.6433 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7816 -5.3948 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1006 -4.8561 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 -6.0749 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1708 -4.9647 -3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2759 -3.6519 -3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2593 -4.3466 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4678 -3.0810 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6286 -3.1764 -4.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8193 -1.8348 -3.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6987 -2.8148 -3.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0588 -1.5211 -2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2265 -0.5654 -4.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3326 -1.5726 -5.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4942 0.5606 -6.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1991 -0.2661 -5.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6408 2.1597 -4.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3260 1.8160 -4.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8950 0.5564 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0992 0.6391 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3643 3.2089 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0816 2.9152 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9079 3.5326 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8785 2.0109 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9284 1.9622 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8045 0.6081 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1856 2.9507 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6866 1.2949 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7906 1.8117 3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7550 2.3000 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8556 -0.4588 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9346 -0.2269 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1443 0.5203 4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1220 0.9572 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 -1.6173 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9060 -1.8447 3.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 -0.6998 5.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -0.2935 3.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -4.1802 4.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 -4.3499 5.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5318 -2.6641 4.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -4.2687 5.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -5.2996 6.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 -8.4373 4.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -6.5817 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -8.2353 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -8.1729 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -8.8907 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -6.5497 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 -5.5342 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -4.6715 -3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -2.9945 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 -4.0961 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -2.4102 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -2.0338 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -3.7055 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -2.4191 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3263 -1.0385 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7165 -2.4186 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3721 -3.8695 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 -2.4979 -0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 -2.8736 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9450 -0.2062 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2453 -0.5760 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7456 -1.1948 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4768 -0.7828 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8684 1.1425 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0665 0.9632 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6986 1.6160 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4865 1.8057 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2564 3.5064 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4869 3.3828 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8464 3.7866 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0957 4.1154 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9561 6.1995 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5695 5.9216 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6400 5.4076 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4963 7.8970 -2.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0643 7.5549 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6915 7.9417 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6190 4.4524 -3.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4816 5.7831 -4.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 6.2732 -4.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7726 5.6719 -2.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5845 7.3087 -2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 1.7874 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 1.8622 2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6424 2.2998 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 2.1169 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 4.0548 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 3.8361 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 5.8866 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 4.9012 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 4.2317 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5487 5.1257 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8447 7.1873 -0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 6.4297 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 6.8521 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 7.8123 -2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 6.0953 -3.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 4.9260 -3.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 6.4300 -5.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 7.7948 -4.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 7.0875 -4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 7.3197 -5.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 4.5043 -4.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0106 5.0834 -6.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 5.6156 -4.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 6.1497 -5.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1273 3.9661 -6.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 3.1411 -5.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 4.1507 -4.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3438 4.7600 -6.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0612 1.8101 -5.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 2.4581 -7.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2899 2.6435 -5.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3509 3.3329 -6.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7881 1.2613 -7.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1073 0.7384 -6.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4812 0.5263 -6.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 -1.2134 8.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -0.0436 8.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.3235 7.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 0.7736 6.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 2.1213 8.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8834 0.9343 9.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8685 1.6135 8.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 3.0093 8.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 3.8251 6.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 3.6650 6.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 1.9922 5.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 3.3189 4.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 1.6832 4.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 0.4652 5.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 0.1999 2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 0.6748 3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 2.9060 2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5935 2.7175 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 1.3326 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 0.6027 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0226 1.9254 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 3.3672 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5311 3.4936 -1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 3.4800 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 1.1784 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 1.0507 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 2.9429 -3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 2.8800 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 0.6982 -4.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 1.8376 -4.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 -0.4236 -3.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 -0.4836 -2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 1.1620 -3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 1.5159 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -1.1266 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 -1.1118 -3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 0.1771 -2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4289 -1.6509 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 -1.8118 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -2.4021 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 0.1450 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 1.6221 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0303 0.6253 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 42 61 1 0 61 62 1 0 62 63 2 0 62 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 25 81 1 0 81 82 1 0 82 83 2 0 82 84 1 0 84 85 1 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0 59188 1 0 59189 1 0 60190 1 0 60191 1 0 60192 1 0 64193 1 0 64194 1 0 65195 1 0 65196 1 0 66197 1 0 66198 1 0 67199 1 0 67200 1 0 68201 1 0 68202 1 0 69203 1 0 69204 1 0 70205 1 0 70206 1 0 71207 1 0 71208 1 0 72209 1 0 72210 1 0 73211 1 0 73212 1 0 74213 1 0 74214 1 0 75215 1 0 75216 1 0 76217 1 0 76218 1 0 77219 1 0 77220 1 0 78221 1 0 78222 1 0 79223 1 0 79224 1 0 80225 1 0 80226 1 0 80227 1 0 84228 1 0 84229 1 0 85230 1 0 85231 1 0 86232 1 0 86233 1 0 87234 1 0 87235 1 0 88236 1 0 88237 1 0 89238 1 0 89239 1 0 90240 1 0 90241 1 0 91242 1 0 91243 1 0 92244 1 0 92245 1 0 93246 1 0 93247 1 0 94248 1 0 94249 1 0 95250 1 0 95251 1 0 96252 1 0 96253 1 0 97254 1 0 97255 1 0 98256 1 0 98257 1 0 99258 1 0 99259 1 0100260 1 0100261 1 0101262 1 0101263 1 0102264 1 0103265 1 0103266 1 0103267 1 0104268 1 0104269 1 0104270 1 0M END

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3D SDF for HMDB0234375 (CL(a-15:0/18:0/21:0/i-22:0))

1'-[1-12-methyltetradecanoyl,2-octadecanoyl-sn-glycero-3-phospho],3'-[1-heneicosanoyl,2-20-methylheneicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(a-15:0/18:0/21:0/i-22:0) Mrv1652310161722092D 107106 0 0 1 0 999 V2000 28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1458 -10.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -8.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6347 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9205 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2064 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4923 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4923 -5.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7782 -5.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1782 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1782 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4641 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7500 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0358 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3217 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6076 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8935 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1794 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4653 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7512 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0371 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3229 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6088 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8947 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1806 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4665 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7524 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0383 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4877 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7735 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0594 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3453 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6312 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9171 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2030 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7748 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0606 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2890 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5749 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8608 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1467 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0044 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2903 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5761 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8620 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1479 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4338 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7197 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0056 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2915 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5774 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8632 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 -10.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 9 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 1 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 12 28 1 0 0 0 0 13 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 5 1 0 0 0 0 15 11 1 0 0 0 0 19 18 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 1 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 22 63 1 0 0 0 0 23 85 1 0 0 0 0 25 4 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 21 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 85 86 2 0 0 0 0 85 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0100101 1 0 0 0 0101102 1 0 0 0 0102103 1 0 0 0 0103104 1 0 0 0 0104105 1 0 0 0 0105106 1 0 0 0 0105107 1 0 0 0 0M END> <DATABASE_ID>HMDB0234375> <DATABASE_NAME>hmdb> <SMILES>[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC> <INCHI_IDENTIFIER>InChI=1S/C85H166O17P2/c1-7-10-12-14-16-18-20-22-24-25-26-31-34-38-42-49-55-61-67-82(87)95-73-80(101-84(89)70-64-58-52-44-40-36-32-28-27-30-33-37-41-47-53-59-65-77(4)5)75-99-103(91,92)97-71-79(86)72-98-104(93,94)100-76-81(74-96-83(88)68-62-56-50-46-45-48-54-60-66-78(6)9-3)102-85(90)69-63-57-51-43-39-35-29-23-21-19-17-15-13-11-8-2/h77-81,86H,7-76H2,1-6H3,(H,91,92)(H,93,94)/t78?,79-,80-,81-/m1/s1> <INCHI_KEY>UAYDBRJKMVQKGM-ARABHCRWSA-N> <FORMULA>C85H166O17P2> <MOLECULAR_WEIGHT>1522.194> <EXACT_MASS>1521.160027881> <JCHEM_ACCEPTOR_COUNT>9> <JCHEM_ATOM_COUNT>270> <JCHEM_AVERAGE_POLARIZABILITY>188.62821541650578> <JCHEM_BIOAVAILABILITY>0> <JCHEM_DONOR_COUNT>3> <JCHEM_FORMAL_CHARGE>0> <JCHEM_GHOSE_FILTER>0> <JCHEM_IUPAC>[(2R)-3-({[(2R)-3-(henicosanoyloxy)-2-[(20-methylhenicosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphinic acid> <ALOGPS_LOGP>8.92> <JCHEM_LOGP>28.732841903999997> <ALOGPS_LOGS>-7.48> <JCHEM_MDDR_LIKE_RULE>0> <JCHEM_NUMBER_OF_RINGS>0> <JCHEM_PHYSIOLOGICAL_CHARGE>-2> <JCHEM_PKA>2.191804358217231> <JCHEM_PKA_STRONGEST_ACIDIC>1.589737614322373> <JCHEM_PKA_STRONGEST_BASIC>-3.4105029523385797> <JCHEM_POLAR_SURFACE_AREA>236.94999999999996> <JCHEM_REFRACTIVITY>425.20889999999997> <JCHEM_ROTATABLE_BOND_COUNT>88> <JCHEM_RULE_OF_FIVE>0> <ALOGPS_SOLUBILITY>5.04e-05 g/l> <JCHEM_TRADITIONAL_IUPAC>(2R)-3-{[(2R)-3-(henicosanoyloxy)-2-[(20-methylhenicosanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy)phosphinic acid> <JCHEM_VEBER_RULE>0$$$$

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3D-SDF for HMDB0234375 (CL(a-15:0/18:0/21:0/i-22:0))

HMDB0234375 RDKit 3DCL(a-15:0/18:0/21:0/i-22:0)270269 0 0 0 0 0 0 0 0999 V2000 -5.4712 -7.0537 -0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6559 -6.0637 -1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9763 -5.3160 -1.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 -4.3364 -2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4478 -3.6019 -2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5960 -2.6221 -3.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9662 -1.9530 -3.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1743 -0.9970 -4.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2838 0.1516 -5.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2889 1.3125 -4.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0378 1.1367 -2.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0472 2.5123 -2.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8630 2.5057 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9061 1.6899 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8322 1.8834 1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5962 1.5933 2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0937 0.1649 2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8274 0.1832 3.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2054 -1.1540 3.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 -1.0546 4.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2985 -2.3784 4.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8951 -3.4323 4.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -2.4708 4.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3095 -3.6785 5.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 -3.4270 5.4496 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0060 -4.6443 5.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -5.2561 4.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -6.5605 3.7101 P 0 0 0 0 0 5 0 0 0 0 0 0 2.1139 -6.3944 4.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 -7.9671 4.3041 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 -6.7320 2.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -7.2298 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -7.4358 0.0212 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6453 -8.0013 -0.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 -6.1970 -0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -5.4502 -0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -4.1013 -1.7935 P 0 0 0 0 0 5 0 0 0 0 0 0 2.0225 -3.6509 -2.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 -4.3817 -3.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 -2.8489 -0.7692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 -2.9975 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 -2.1520 1.5622 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5709 -2.6359 2.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7748 -2.2992 1.9151 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 -2.5711 2.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 -3.1546 3.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -2.1469 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 -2.7753 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5493 -2.2968 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8375 -0.8209 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8817 -0.5377 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3436 0.8760 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2346 1.8613 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7888 3.2951 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5849 4.1837 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9014 5.6487 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6835 5.9338 -1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9495 7.4116 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 5.5356 -3.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5656 6.2706 -3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -0.7707 1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 0.0941 1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5134 -0.5031 2.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 1.5185 1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 2.3969 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 3.8190 1.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 4.8988 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7953 5.0894 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 6.3319 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1997 6.7387 -2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4404 6.0125 -3.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 6.6827 -4.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 6.6487 -4.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 5.2748 -5.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 5.3379 -5.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4085 4.0210 -5.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 3.9828 -5.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4118 2.6370 -6.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9258 2.5632 -6.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3725 1.1850 -6.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -2.7158 6.6467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -1.4937 6.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 -0.9665 5.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 -0.5786 7.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 0.3446 7.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 1.4171 8.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9045 2.2337 7.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 2.9685 6.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5457 2.4304 5.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 1.4480 4.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 1.0907 3.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 2.1916 2.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 1.5985 1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2966 2.4443 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1406 2.8516 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4638 1.6854 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 2.2337 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 1.2554 -3.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 0.2345 -3.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5171 0.7452 -2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3094 -0.4861 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 -0.2716 -1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3633 -1.6319 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9511 0.6097 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3795 -8.0959 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3070 -7.0539 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -6.8694 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 -6.6433 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7816 -5.3948 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1006 -4.8561 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 -6.0749 -1.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1708 -4.9647 -3.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2759 -3.6519 -3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2593 -4.3466 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4678 -3.0810 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6286 -3.1764 -4.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8193 -1.8348 -3.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6987 -2.8148 -3.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0588 -1.5211 -2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2265 -0.5654 -4.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3326 -1.5726 -5.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4942 0.5606 -6.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1991 -0.2661 -5.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6408 2.1597 -4.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3260 1.8160 -4.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8950 0.5564 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0992 0.6391 -2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3643 3.2089 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0816 2.9152 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9079 3.5326 -0.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8785 2.0109 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9284 1.9622 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8045 0.6081 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1856 2.9507 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6866 1.2949 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7906 1.8117 3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7550 2.3000 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8556 -0.4588 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9346 -0.2269 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1443 0.5203 4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1220 0.9572 2.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9710 -1.6173 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9060 -1.8447 3.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1958 -0.6998 5.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -0.2935 3.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -4.1802 4.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 -4.3499 5.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5318 -2.6641 4.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 -4.2687 5.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -5.2996 6.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 -8.4373 4.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -6.5817 1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -8.2353 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -8.1729 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -8.8907 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4617 -6.5497 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1723 -5.5342 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -4.6715 -3.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 -2.9945 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 -4.0961 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -2.4102 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -2.0338 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -3.7055 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PDB for HMDB0234375 (CL(a-15:0/18:0/21:0/i-22:0))

HEADER PROTEIN 16-OCT-17 NONETITLE NULL COMPND MOLECULE: 1'-[1-12-methyltetradecanoyl,2-octadecanoyl-sn-glySOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-OCT-17 0 HETATM 1 C UNK 0 54.096 -16.519 0.000 0.00 0.00 C+0HETATM 2 C UNK 0 53.010 -14.755 0.000 0.00 0.00 C+0HETATM 3 C UNK 0 53.995 -12.932 0.000 0.00 0.00 C+0HETATM 4 O UNK 0 53.112 -18.342 0.000 0.00 0.00 O+0HETATM 5 O UNK 0 52.909 -11.168 0.000 0.00 0.00 O+0HETATM 6 O UNK 0 54.554 -14.223 0.000 0.00 0.00 O+0HETATM 7 H UNK 0 51.453 -14.080 0.000 0.00 0.00 H+0HETATM 8 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0HETATM 9 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0HETATM 10 C UNK 0 46.177 -8.809 0.000 0.00 0.00 C+0HETATM 11 O UNK 0 51.559 -9.845 0.000 0.00 0.00 O+0HETATM 12 O UNK 0 44.382 -9.845 0.000 0.00 0.00 O+0HETATM 13 O UNK 0 46.466 -11.369 0.000 0.00 0.00 O+0HETATM 14 H UNK 0 49.428 -11.448 0.000 0.00 0.00 H+0HETATM 15 P UNK 0 53.848 -9.088 0.000 0.00 0.00 P+0HETATM 16 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0HETATM 17 O UNK 0 53.848 -6.668 0.000 0.00 0.00 O+0HETATM 18 C UNK 0 46.557 -17.306 0.000 0.00 0.00 C+0HETATM 19 C UNK 0 44.762 -18.342 0.000 0.00 0.00 C+0HETATM 20 C UNK 0 42.968 -17.306 0.000 0.00 0.00 C+0HETATM 21 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0HETATM 22 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0HETATM 23 O UNK 0 43.206 -19.918 0.000 0.00 0.00 O+0HETATM 24 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0HETATM 25 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0HETATM 26 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0HETATM 27 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0HETATM 28 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0HETATM 29 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0HETATM 30 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0HETATM 31 C UNK 0 40.382 -9.075 0.000 0.00 0.00 C+0HETATM 32 C UNK 0 39.049 -9.846 0.000 0.00 0.00 C+0HETATM 33 C UNK 0 37.716 -9.075 0.000 0.00 0.00 C+0HETATM 34 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0HETATM 35 C UNK 0 35.050 -9.075 0.000 0.00 0.00 C+0HETATM 36 C UNK 0 33.717 -9.846 0.000 0.00 0.00 C+0HETATM 37 C UNK 0 32.384 -9.075 0.000 0.00 0.00 C+0HETATM 38 C UNK 0 31.051 -9.846 0.000 0.00 0.00 C+0HETATM 39 C UNK 0 29.718 -9.075 0.000 0.00 0.00 C+0HETATM 40 C UNK 0 28.385 -9.846 0.000 0.00 0.00 C+0HETATM 41 C UNK 0 27.052 -9.075 0.000 0.00 0.00 C+0HETATM 42 C UNK 0 27.052 -10.615 0.000 0.00 0.00 C+0HETATM 43 C UNK 0 25.719 -9.844 0.000 0.00 0.00 C+0HETATM 44 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0HETATM 45 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0HETATM 46 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0HETATM 47 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0HETATM 48 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0HETATM 49 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0HETATM 50 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0HETATM 51 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0HETATM 52 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0HETATM 53 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0HETATM 54 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0HETATM 55 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0HETATM 56 C UNK 0 30.469 -11.367 0.000 0.00 0.00 C+0HETATM 57 C UNK 0 29.136 -12.139 0.000 0.00 0.00 C+0HETATM 58 C UNK 0 27.803 -11.367 0.000 0.00 0.00 C+0HETATM 59 C UNK 0 26.470 -12.139 0.000 0.00 0.00 C+0HETATM 60 C UNK 0 25.137 -11.367 0.000 0.00 0.00 C+0HETATM 61 C UNK 0 23.804 -12.139 0.000 0.00 0.00 C+0HETATM 62 C UNK 0 22.471 -11.367 0.000 0.00 0.00 C+0HETATM 63 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0HETATM 64 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0HETATM 65 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0HETATM 66 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0HETATM 67 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0HETATM 68 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0HETATM 69 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0HETATM 70 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0HETATM 71 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0HETATM 72 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0HETATM 73 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0HETATM 74 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0HETATM 75 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0HETATM 76 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0HETATM 77 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0HETATM 78 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0HETATM 79 C UNK 0 19.845 -18.343 0.000 0.00 0.00 C+0HETATM 80 C UNK 0 18.512 -17.572 0.000 0.00 0.00 C+0HETATM 81 C UNK 0 17.179 -18.343 0.000 0.00 0.00 C+0HETATM 82 C UNK 0 15.846 -17.572 0.000 0.00 0.00 C+0HETATM 83 C UNK 0 14.513 -18.343 0.000 0.00 0.00 C+0HETATM 84 C UNK 0 13.180 -17.572 0.000 0.00 0.00 C+0HETATM 85 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0HETATM 86 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0HETATM 87 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0HETATM 88 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0HETATM 89 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0HETATM 90 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0HETATM 91 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0HETATM 92 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0HETATM 93 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0HETATM 94 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0HETATM 95 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0HETATM 96 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0HETATM 97 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0HETATM 98 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0HETATM 99 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0HETATM 100 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0HETATM 101 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0HETATM 102 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0HETATM 103 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0HETATM 104 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0HETATM 105 C UNK 0 16.545 -19.917 0.000 0.00 0.00 C+0HETATM 106 C UNK 0 15.212 -20.688 0.000 0.00 0.00 C+0HETATM 107 C UNK 0 15.212 -19.148 0.000 0.00 0.00 C+0CONECT 1 2 4 CONECT 2 1 6 7 3 CONECT 3 2 5 CONECT 4 1 25 CONECT 5 3 15 CONECT 6 2 CONECT 7 2 CONECT 8 9 11 CONECT 9 8 13 14 10 CONECT 10 9 12 CONECT 11 8 15 CONECT 12 10 28 CONECT 13 9 44 CONECT 14 9 CONECT 15 16 17 5 11 CONECT 16 15 CONECT 17 15 CONECT 18 19 21 CONECT 19 18 23 24 20 CONECT 20 19 22 CONECT 21 18 25 CONECT 22 20 63 CONECT 23 19 85 CONECT 24 19 CONECT 25 4 26 27 21 CONECT 26 25 CONECT 27 25 CONECT 28 12 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 CONECT 44 13 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 CONECT 63 22 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 CONECT 85 23 86 87 CONECT 86 85 CONECT 87 85 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 107 CONECT 106 105 CONECT 107 105 MASTER 0 0 0 0 0 0 0 0 107 0 212 0END

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3D PDB for HMDB0234375 (CL(a-15:0/18:0/21:0/i-22:0))

COMPND HMDB0234375HETATM 1 C1 UNL 1 -5.471 -7.054 -0.753 1.00 0.00 C HETATM 2 C2 UNL 1 -5.656 -6.064 -1.868 1.00 0.00 C HETATM 3 C3 UNL 1 -6.976 -5.316 -1.776 1.00 0.00 C HETATM 4 C4 UNL 1 -7.121 -4.336 -2.910 1.00 0.00 C HETATM 5 C5 UNL 1 -8.448 -3.602 -2.805 1.00 0.00 C HETATM 6 C6 UNL 1 -8.596 -2.622 -3.943 1.00 0.00 C HETATM 7 C7 UNL 1 -9.966 -1.953 -3.818 1.00 0.00 C HETATM 8 C8 UNL 1 -10.174 -0.997 -4.936 1.00 0.00 C HETATM 9 C9 UNL 1 -9.284 0.152 -5.099 1.00 0.00 C HETATM 10 C10 UNL 1 -9.289 1.313 -4.216 1.00 0.00 C HETATM 11 C11 UNL 1 -9.038 1.137 -2.768 1.00 0.00 C HETATM 12 C12 UNL 1 -9.047 2.512 -2.100 1.00 0.00 C HETATM 13 C13 UNL 1 -8.863 2.506 -0.638 1.00 0.00 C HETATM 14 C14 UNL 1 -9.906 1.690 0.103 1.00 0.00 C HETATM 15 C15 UNL 1 -9.832 1.883 1.580 1.00 0.00 C HETATM 16 C16 UNL 1 -8.596 1.593 2.300 1.00 0.00 C HETATM 17 C17 UNL 1 -8.094 0.165 2.299 1.00 0.00 C HETATM 18 C18 UNL 1 -6.827 0.183 3.123 1.00 0.00 C HETATM 19 C19 UNL 1 -6.205 -1.154 3.286 1.00 0.00 C HETATM 20 C20 UNL 1 -4.925 -1.055 4.098 1.00 0.00 C HETATM 21 C21 UNL 1 -4.298 -2.378 4.290 1.00 0.00 C HETATM 22 O1 UNL 1 -4.895 -3.432 4.006 1.00 0.00 O HETATM 23 O2 UNL 1 -3.002 -2.471 4.799 1.00 0.00 O HETATM 24 C22 UNL 1 -2.310 -3.678 5.023 1.00 0.00 C HETATM 25 C23 UNL 1 -0.893 -3.427 5.450 1.00 0.00 C HETATM 26 C24 UNL 1 0.006 -4.644 5.297 1.00 0.00 C HETATM 27 O3 UNL 1 -0.248 -5.256 4.070 1.00 0.00 O HETATM 28 P1 UNL 1 0.713 -6.560 3.710 1.00 0.00 P HETATM 29 O4 UNL 1 2.114 -6.394 4.295 1.00 0.00 O HETATM 30 O5 UNL 1 -0.007 -7.967 4.304 1.00 0.00 O HETATM 31 O6 UNL 1 0.874 -6.732 2.004 1.00 0.00 O HETATM 32 C25 UNL 1 -0.314 -7.230 1.490 1.00 0.00 C HETATM 33 C26 UNL 1 -0.357 -7.436 0.021 1.00 0.00 C HETATM 34 O7 UNL 1 -1.645 -8.001 -0.267 1.00 0.00 O HETATM 35 C27 UNL 1 -0.312 -6.197 -0.824 1.00 0.00 C HETATM 36 O8 UNL 1 0.829 -5.450 -0.764 1.00 0.00 O HETATM 37 P2 UNL 1 0.673 -4.101 -1.793 1.00 0.00 P HETATM 38 O9 UNL 1 2.023 -3.651 -2.280 1.00 0.00 O HETATM 39 O10 UNL 1 -0.320 -4.382 -3.094 1.00 0.00 O HETATM 40 O11 UNL 1 0.067 -2.849 -0.769 1.00 0.00 O HETATM 41 C28 UNL 1 0.765 -2.998 0.393 1.00 0.00 C HETATM 42 C29 UNL 1 0.468 -2.152 1.562 1.00 0.00 C HETATM 43 C30 UNL 1 1.571 -2.636 2.586 1.00 0.00 C HETATM 44 O12 UNL 1 2.775 -2.299 1.915 1.00 0.00 O HETATM 45 C31 UNL 1 4.043 -2.571 2.373 1.00 0.00 C HETATM 46 O13 UNL 1 4.151 -3.155 3.470 1.00 0.00 O HETATM 47 C32 UNL 1 5.173 -2.147 1.506 1.00 0.00 C HETATM 48 C33 UNL 1 6.490 -2.775 1.870 1.00 0.00 C HETATM 49 C34 UNL 1 7.549 -2.297 0.914 1.00 0.00 C HETATM 50 C35 UNL 1 7.837 -0.821 0.972 1.00 0.00 C HETATM 51 C36 UNL 1 8.882 -0.538 -0.090 1.00 0.00 C HETATM 52 C37 UNL 1 9.344 0.876 -0.140 1.00 0.00 C HETATM 53 C38 UNL 1 8.235 1.861 -0.335 1.00 0.00 C HETATM 54 C39 UNL 1 8.789 3.295 -0.443 1.00 0.00 C HETATM 55 C40 UNL 1 7.585 4.184 -0.543 1.00 0.00 C HETATM 56 C41 UNL 1 7.901 5.649 -0.704 1.00 0.00 C HETATM 57 C42 UNL 1 8.684 5.934 -1.963 1.00 0.00 C HETATM 58 C43 UNL 1 8.949 7.412 -2.045 1.00 0.00 C HETATM 59 C44 UNL 1 7.875 5.536 -3.192 1.00 0.00 C HETATM 60 C45 UNL 1 6.566 6.271 -3.275 1.00 0.00 C HETATM 61 O14 UNL 1 0.618 -0.771 1.495 1.00 0.00 O HETATM 62 C46 UNL 1 -0.457 0.094 1.869 1.00 0.00 C HETATM 63 O15 UNL 1 -1.513 -0.503 2.175 1.00 0.00 O HETATM 64 C47 UNL 1 -0.368 1.518 1.920 1.00 0.00 C HETATM 65 C48 UNL 1 -0.584 2.397 0.715 1.00 0.00 C HETATM 66 C49 UNL 1 -0.365 3.819 1.090 1.00 0.00 C HETATM 67 C50 UNL 1 -0.470 4.899 0.135 1.00 0.00 C HETATM 68 C51 UNL 1 -1.795 5.089 -0.516 1.00 0.00 C HETATM 69 C52 UNL 1 -1.924 6.332 -1.282 1.00 0.00 C HETATM 70 C53 UNL 1 -1.200 6.739 -2.459 1.00 0.00 C HETATM 71 C54 UNL 1 -1.440 6.012 -3.775 1.00 0.00 C HETATM 72 C55 UNL 1 -0.713 6.683 -4.889 1.00 0.00 C HETATM 73 C56 UNL 1 0.756 6.649 -4.956 1.00 0.00 C HETATM 74 C57 UNL 1 1.310 5.275 -5.285 1.00 0.00 C HETATM 75 C58 UNL 1 2.820 5.338 -5.317 1.00 0.00 C HETATM 76 C59 UNL 1 3.409 4.021 -5.774 1.00 0.00 C HETATM 77 C60 UNL 1 4.911 3.983 -5.777 1.00 0.00 C HETATM 78 C61 UNL 1 5.412 2.637 -6.269 1.00 0.00 C HETATM 79 C62 UNL 1 6.926 2.563 -6.275 1.00 0.00 C HETATM 80 C63 UNL 1 7.373 1.185 -6.784 1.00 0.00 C HETATM 81 O16 UNL 1 -0.706 -2.716 6.647 1.00 0.00 O HETATM 82 C64 UNL 1 -0.159 -1.494 6.709 1.00 0.00 C HETATM 83 O17 UNL 1 0.195 -0.967 5.588 1.00 0.00 O HETATM 84 C65 UNL 1 0.137 -0.579 7.874 1.00 0.00 C HETATM 85 C66 UNL 1 1.269 0.345 7.366 1.00 0.00 C HETATM 86 C67 UNL 1 1.724 1.417 8.238 1.00 0.00 C HETATM 87 C68 UNL 1 2.904 2.234 7.892 1.00 0.00 C HETATM 88 C69 UNL 1 3.154 2.968 6.677 1.00 0.00 C HETATM 89 C70 UNL 1 3.546 2.430 5.378 1.00 0.00 C HETATM 90 C71 UNL 1 2.777 1.448 4.603 1.00 0.00 C HETATM 91 C72 UNL 1 3.397 1.091 3.256 1.00 0.00 C HETATM 92 C73 UNL 1 3.500 2.192 2.272 1.00 0.00 C HETATM 93 C74 UNL 1 4.168 1.599 1.035 1.00 0.00 C HETATM 94 C75 UNL 1 4.297 2.444 -0.131 1.00 0.00 C HETATM 95 C76 UNL 1 3.141 2.852 -0.959 1.00 0.00 C HETATM 96 C77 UNL 1 2.464 1.685 -1.669 1.00 0.00 C HETATM 97 C78 UNL 1 1.446 2.234 -2.644 1.00 0.00 C HETATM 98 C79 UNL 1 0.796 1.255 -3.513 1.00 0.00 C HETATM 99 C80 UNL 1 -0.145 0.234 -3.073 1.00 0.00 C HETATM 100 C81 UNL 1 -1.517 0.745 -2.604 1.00 0.00 C HETATM 101 C82 UNL 1 -2.309 -0.486 -2.249 1.00 0.00 C HETATM 102 C83 UNL 1 -3.721 -0.272 -1.851 1.00 0.00 C HETATM 103 C84 UNL 1 -4.363 -1.632 -1.521 1.00 0.00 C HETATM 104 C85 UNL 1 -3.951 0.610 -0.660 1.00 0.00 C HETATM 105 H1 UNL 1 -5.380 -8.096 -1.145 1.00 0.00 H HETATM 106 H2 UNL 1 -6.307 -7.054 -0.025 1.00 0.00 H HETATM 107 H3 UNL 1 -4.498 -6.869 -0.218 1.00 0.00 H HETATM 108 H4 UNL 1 -5.621 -6.643 -2.830 1.00 0.00 H HETATM 109 H5 UNL 1 -4.782 -5.395 -1.892 1.00 0.00 H HETATM 110 H6 UNL 1 -7.101 -4.856 -0.778 1.00 0.00 H HETATM 111 H7 UNL 1 -7.789 -6.075 -1.877 1.00 0.00 H HETATM 112 H8 UNL 1 -7.171 -4.965 -3.852 1.00 0.00 H HETATM 113 H9 UNL 1 -6.276 -3.652 -3.024 1.00 0.00 H HETATM 114 H10 UNL 1 -9.259 -4.347 -2.854 1.00 0.00 H HETATM 115 H11 UNL 1 -8.468 -3.081 -1.820 1.00 0.00 H HETATM 116 H12 UNL 1 -8.629 -3.176 -4.908 1.00 0.00 H HETATM 117 H13 UNL 1 -7.819 -1.835 -3.948 1.00 0.00 H HETATM 118 H14 UNL 1 -10.699 -2.815 -3.879 1.00 0.00 H HETATM 119 H15 UNL 1 -10.059 -1.521 -2.857 1.00 0.00 H HETATM 120 H16 UNL 1 -11.226 -0.565 -4.766 1.00 0.00 H HETATM 121 H17 UNL 1 -10.333 -1.573 -5.894 1.00 0.00 H HETATM 122 H18 UNL 1 -9.494 0.561 -6.163 1.00 0.00 H HETATM 123 H19 UNL 1 -8.199 -0.266 -5.195 1.00 0.00 H HETATM 124 H20 UNL 1 -8.641 2.160 -4.634 1.00 0.00 H HETATM 125 H21 UNL 1 -10.326 1.816 -4.297 1.00 0.00 H HETATM 126 H22 UNL 1 -9.895 0.556 -2.315 1.00 0.00 H HETATM 127 H23 UNL 1 -8.099 0.639 -2.558 1.00 0.00 H HETATM 128 H24 UNL 1 -8.364 3.209 -2.636 1.00 0.00 H HETATM 129 H25 UNL 1 -10.082 2.915 -2.311 1.00 0.00 H HETATM 130 H26 UNL 1 -8.908 3.533 -0.256 1.00 0.00 H HETATM 131 H27 UNL 1 -7.879 2.011 -0.369 1.00 0.00 H HETATM 132 H28 UNL 1 -10.928 1.962 -0.229 1.00 0.00 H HETATM 133 H29 UNL 1 -9.805 0.608 -0.107 1.00 0.00 H HETATM 134 H30 UNL 1 -10.186 2.951 1.766 1.00 0.00 H HETATM 135 H31 UNL 1 -10.687 1.295 2.062 1.00 0.00 H HETATM 136 H32 UNL 1 -8.791 1.812 3.401 1.00 0.00 H HETATM 137 H33 UNL 1 -7.755 2.300 2.064 1.00 0.00 H HETATM 138 H34 UNL 1 -8.856 -0.459 2.790 1.00 0.00 H HETATM 139 H35 UNL 1 -7.935 -0.227 1.288 1.00 0.00 H HETATM 140 H36 UNL 1 -7.144 0.520 4.157 1.00 0.00 H HETATM 141 H37 UNL 1 -6.122 0.957 2.767 1.00 0.00 H HETATM 142 H38 UNL 1 -5.971 -1.617 2.302 1.00 0.00 H HETATM 143 H39 UNL 1 -6.906 -1.845 3.787 1.00 0.00 H HETATM 144 H40 UNL 1 -5.196 -0.700 5.139 1.00 0.00 H HETATM 145 H41 UNL 1 -4.249 -0.294 3.670 1.00 0.00 H HETATM 146 H42 UNL 1 -2.243 -4.180 4.010 1.00 0.00 H HETATM 147 H43 UNL 1 -2.845 -4.350 5.719 1.00 0.00 H HETATM 148 H44 UNL 1 -0.532 -2.664 4.641 1.00 0.00 H HETATM 149 H45 UNL 1 1.050 -4.269 5.247 1.00 0.00 H HETATM 150 H46 UNL 1 -0.171 -5.300 6.162 1.00 0.00 H HETATM 151 H47 UNL 1 0.597 -8.437 4.964 1.00 0.00 H HETATM 152 H48 UNL 1 -1.180 -6.582 1.762 1.00 0.00 H HETATM 153 H49 UNL 1 -0.457 -8.235 1.973 1.00 0.00 H HETATM 154 H50 UNL 1 0.364 -8.173 -0.365 1.00 0.00 H HETATM 155 H51 UNL 1 -1.623 -8.891 0.178 1.00 0.00 H HETATM 156 H52 UNL 1 -0.462 -6.550 -1.892 1.00 0.00 H HETATM 157 H53 UNL 1 -1.172 -5.534 -0.554 1.00 0.00 H HETATM 158 H54 UNL 1 0.148 -4.672 -3.910 1.00 0.00 H HETATM 159 H55 UNL 1 1.854 -2.994 0.108 1.00 0.00 H HETATM 160 H56 UNL 1 0.646 -4.096 0.726 1.00 0.00 H HETATM 161 H57 UNL 1 -0.538 -2.410 1.963 1.00 0.00 H HETATM 162 H58 UNL 1 1.402 -2.034 3.474 1.00 0.00 H HETATM 163 H59 UNL 1 1.478 -3.706 2.655 1.00 0.00 H HETATM 164 H60 UNL 1 4.918 -2.419 0.441 1.00 0.00 H HETATM 165 H61 UNL 1 5.326 -1.038 1.574 1.00 0.00 H HETATM 166 H62 UNL 1 6.716 -2.419 2.922 1.00 0.00 H HETATM 167 H63 UNL 1 6.372 -3.870 1.857 1.00 0.00 H HETATM 168 H64 UNL 1 7.234 -2.498 -0.149 1.00 0.00 H HETATM 169 H65 UNL 1 8.468 -2.874 1.145 1.00 0.00 H HETATM 170 H66 UNL 1 6.945 -0.206 0.833 1.00 0.00 H HETATM 171 H67 UNL 1 8.245 -0.576 1.970 1.00 0.00 H HETATM 172 H68 UNL 1 9.746 -1.195 0.155 1.00 0.00 H HETATM 173 H69 UNL 1 8.477 -0.783 -1.100 1.00 0.00 H HETATM 174 H70 UNL 1 9.868 1.142 0.821 1.00 0.00 H HETATM 175 H71 UNL 1 10.066 0.963 -0.984 1.00 0.00 H HETATM 176 H72 UNL 1 7.699 1.616 -1.275 1.00 0.00 H HETATM 177 H73 UNL 1 7.487 1.806 0.474 1.00 0.00 H HETATM 178 H74 UNL 1 9.256 3.506 0.552 1.00 0.00 H HETATM 179 H75 UNL 1 9.487 3.383 -1.276 1.00 0.00 H HETATM 180 H76 UNL 1 6.846 3.787 -1.232 1.00 0.00 H HETATM 181 H77 UNL 1 7.096 4.115 0.487 1.00 0.00 H HETATM 182 H78 UNL 1 6.956 6.200 -0.643 1.00 0.00 H HETATM 183 H79 UNL 1 8.569 5.922 0.142 1.00 0.00 H HETATM 184 H80 UNL 1 9.640 5.408 -1.924 1.00 0.00 H HETATM 185 H81 UNL 1 8.496 7.897 -2.941 1.00 0.00 H HETATM 186 H82 UNL 1 10.064 7.555 -2.182 1.00 0.00 H HETATM 187 H83 UNL 1 8.692 7.942 -1.109 1.00 0.00 H HETATM 188 H84 UNL 1 7.619 4.452 -3.183 1.00 0.00 H HETATM 189 H85 UNL 1 8.482 5.783 -4.088 1.00 0.00 H HETATM 190 H86 UNL 1 6.268 6.273 -4.367 1.00 0.00 H HETATM 191 H87 UNL 1 5.773 5.672 -2.762 1.00 0.00 H HETATM 192 H88 UNL 1 6.584 7.309 -2.968 1.00 0.00 H HETATM 193 H89 UNL 1 0.600 1.787 2.420 1.00 0.00 H HETATM 194 H90 UNL 1 -1.210 1.862 2.633 1.00 0.00 H HETATM 195 H91 UNL 1 -1.642 2.300 0.395 1.00 0.00 H HETATM 196 H92 UNL 1 0.066 2.117 -0.101 1.00 0.00 H HETATM 197 H93 UNL 1 -1.018 4.055 2.027 1.00 0.00 H HETATM 198 H94 UNL 1 0.667 3.836 1.591 1.00 0.00 H HETATM 199 H95 UNL 1 -0.266 5.887 0.686 1.00 0.00 H HETATM 200 H96 UNL 1 0.364 4.901 -0.628 1.00 0.00 H HETATM 201 H97 UNL 1 -2.105 4.232 -1.148 1.00 0.00 H HETATM 202 H98 UNL 1 -2.549 5.126 0.325 1.00 0.00 H HETATM 203 H99 UNL 1 -1.845 7.187 -0.500 1.00 0.00 H HETATM 204 HA0 UNL 1 -3.071 6.430 -1.503 1.00 0.00 H HETATM 205 HA1 UNL 1 -0.095 6.852 -2.279 1.00 0.00 H HETATM 206 HA2 UNL 1 -1.507 7.812 -2.699 1.00 0.00 H HETATM 207 HA3 UNL 1 -2.524 6.095 -3.979 1.00 0.00 H HETATM 208 HA4 UNL 1 -1.227 4.926 -3.701 1.00 0.00 H HETATM 209 HA5 UNL 1 -1.134 6.430 -5.889 1.00 0.00 H HETATM 210 HA6 UNL 1 -0.989 7.795 -4.782 1.00 0.00 H HETATM 211 HA7 UNL 1 1.236 7.088 -4.043 1.00 0.00 H HETATM 212 HA8 UNL 1 1.089 7.320 -5.778 1.00 0.00 H HETATM 213 HA9 UNL 1 0.951 4.504 -4.614 1.00 0.00 H HETATM 214 HB0 UNL 1 1.011 5.083 -6.357 1.00 0.00 H HETATM 215 HB1 UNL 1 3.230 5.616 -4.300 1.00 0.00 H HETATM 216 HB2 UNL 1 3.181 6.150 -5.980 1.00 0.00 H HETATM 217 HB3 UNL 1 3.127 3.966 -6.888 1.00 0.00 H HETATM 218 HB4 UNL 1 2.942 3.141 -5.331 1.00 0.00 H HETATM 219 HB5 UNL 1 5.259 4.151 -4.724 1.00 0.00 H HETATM 220 HB6 UNL 1 5.344 4.760 -6.429 1.00 0.00 H HETATM 221 HB7 UNL 1 5.061 1.810 -5.620 1.00 0.00 H HETATM 222 HB8 UNL 1 4.992 2.458 -7.281 1.00 0.00 H HETATM 223 HB9 UNL 1 7.290 2.644 -5.236 1.00 0.00 H HETATM 224 HC0 UNL 1 7.351 3.333 -6.949 1.00 0.00 H HETATM 225 HC1 UNL 1 7.788 1.261 -7.810 1.00 0.00 H HETATM 226 HC2 UNL 1 8.107 0.738 -6.093 1.00 0.00 H HETATM 227 HC3 UNL 1 6.481 0.526 -6.776 1.00 0.00 H HETATM 228 HC4 UNL 1 0.553 -1.213 8.669 1.00 0.00 H HETATM 229 HC5 UNL 1 -0.731 -0.044 8.224 1.00 0.00 H HETATM 230 HC6 UNL 1 2.090 -0.324 7.084 1.00 0.00 H HETATM 231 HC7 UNL 1 0.821 0.774 6.399 1.00 0.00 H HETATM 232 HC8 UNL 1 0.840 2.121 8.512 1.00 0.00 H HETATM 233 HC9 UNL 1 1.883 0.934 9.278 1.00 0.00 H HETATM 234 HD0 UNL 1 3.868 1.614 8.161 1.00 0.00 H HETATM 235 HD1 UNL 1 2.996 3.009 8.765 1.00 0.00 H HETATM 236 HD2 UNL 1 3.924 3.825 6.912 1.00 0.00 H HETATM 237 HD3 UNL 1 2.233 3.665 6.500 1.00 0.00 H HETATM 238 HD4 UNL 1 4.633 1.992 5.491 1.00 0.00 H HETATM 239 HD5 UNL 1 3.799 3.319 4.676 1.00 0.00 H HETATM 240 HD6 UNL 1 1.714 1.683 4.470 1.00 0.00 H HETATM 241 HD7 UNL 1 2.807 0.465 5.185 1.00 0.00 H HETATM 242 HD8 UNL 1 2.838 0.200 2.851 1.00 0.00 H HETATM 243 HD9 UNL 1 4.420 0.675 3.531 1.00 0.00 H HETATM 244 HE0 UNL 1 4.286 2.906 2.701 1.00 0.00 H HETATM 245 HE1 UNL 1 2.593 2.717 2.096 1.00 0.00 H HETATM 246 HE2 UNL 1 5.205 1.333 1.400 1.00 0.00 H HETATM 247 HE3 UNL 1 3.718 0.603 0.793 1.00 0.00 H HETATM 248 HE4 UNL 1 5.023 1.925 -0.846 1.00 0.00 H HETATM 249 HE5 UNL 1 4.915 3.367 0.159 1.00 0.00 H HETATM 250 HE6 UNL 1 3.531 3.494 -1.784 1.00 0.00 H HETATM 251 HE7 UNL 1 2.391 3.480 -0.431 1.00 0.00 H HETATM 252 HE8 UNL 1 3.234 1.178 -2.266 1.00 0.00 H HETATM 253 HE9 UNL 1 1.976 1.051 -0.953 1.00 0.00 H HETATM 254 HF0 UNL 1 2.032 2.943 -3.285 1.00 0.00 H HETATM 255 HF1 UNL 1 0.676 2.880 -2.174 1.00 0.00 H HETATM 256 HF2 UNL 1 1.603 0.698 -4.135 1.00 0.00 H HETATM 257 HF3 UNL 1 0.295 1.838 -4.367 1.00 0.00 H HETATM 258 HF4 UNL 1 -0.397 -0.424 -3.952 1.00 0.00 H HETATM 259 HF5 UNL 1 0.252 -0.484 -2.313 1.00 0.00 H HETATM 260 HF6 UNL 1 -2.008 1.162 -3.529 1.00 0.00 H HETATM 261 HF7 UNL 1 -1.463 1.516 -1.851 1.00 0.00 H HETATM 262 HF8 UNL 1 -1.757 -1.127 -1.516 1.00 0.00 H HETATM 263 HF9 UNL 1 -2.334 -1.112 -3.190 1.00 0.00 H HETATM 264 HG0 UNL 1 -4.265 0.177 -2.713 1.00 0.00 H HETATM 265 HG1 UNL 1 -5.429 -1.651 -1.769 1.00 0.00 H HETATM 266 HG2 UNL 1 -4.298 -1.812 -0.412 1.00 0.00 H HETATM 267 HG3 UNL 1 -3.756 -2.402 -2.004 1.00 0.00 H HETATM 268 HG4 UNL 1 -3.438 0.145 0.213 1.00 0.00 H HETATM 269 HG5 UNL 1 -3.543 1.622 -0.785 1.00 0.00 H HETATM 270 HG6 UNL 1 -5.030 0.625 -0.375 1.00 0.00 H CONECT 1 2 105 106 107CONECT 2 3 108 109CONECT 3 4 110 111CONECT 4 5 112 113CONECT 5 6 114 115CONECT 6 7 116 117CONECT 7 8 118 119CONECT 8 9 120 121CONECT 9 10 122 123CONECT 10 11 124 125CONECT 11 12 126 127CONECT 12 13 128 129CONECT 13 14 130 131CONECT 14 15 132 133CONECT 15 16 134 135CONECT 16 17 136 137CONECT 17 18 138 139CONECT 18 19 140 141CONECT 19 20 142 143CONECT 20 21 144 145CONECT 21 22 22 23CONECT 23 24CONECT 24 25 146 147CONECT 25 26 81 148CONECT 26 27 149 150CONECT 27 28CONECT 28 29 29 30 31CONECT 30 151CONECT 31 32CONECT 32 33 152 153CONECT 33 34 35 154CONECT 34 155CONECT 35 36 156 157CONECT 36 37CONECT 37 38 38 39 40CONECT 39 158CONECT 40 41CONECT 41 42 159 160CONECT 42 43 61 161CONECT 43 44 162 163CONECT 44 45CONECT 45 46 46 47CONECT 47 48 164 165CONECT 48 49 166 167CONECT 49 50 168 169CONECT 50 51 170 171CONECT 51 52 172 173CONECT 52 53 174 175CONECT 53 54 176 177CONECT 54 55 178 179CONECT 55 56 180 181CONECT 56 57 182 183CONECT 57 58 59 184CONECT 58 185 186 187CONECT 59 60 188 189CONECT 60 190 191 192CONECT 61 62CONECT 62 63 63 64CONECT 64 65 193 194CONECT 65 66 195 196CONECT 66 67 197 198CONECT 67 68 199 200CONECT 68 69 201 202CONECT 69 70 203 204CONECT 70 71 205 206CONECT 71 72 207 208CONECT 72 73 209 210CONECT 73 74 211 212CONECT 74 75 213 214CONECT 75 76 215 216CONECT 76 77 217 218CONECT 77 78 219 220CONECT 78 79 221 222CONECT 79 80 223 224CONECT 80 225 226 227CONECT 81 82CONECT 82 83 83 84CONECT 84 85 228 229CONECT 85 86 230 231CONECT 86 87 232 233CONECT 87 88 234 235CONECT 88 89 236 237CONECT 89 90 238 239CONECT 90 91 240 241CONECT 91 92 242 243CONECT 92 93 244 245CONECT 93 94 246 247CONECT 94 95 248 249CONECT 95 96 250 251CONECT 96 97 252 253CONECT 97 98 254 255CONECT 98 99 256 257CONECT 99 100 258 259CONECT 100 101 260 261CONECT 101 102 262 263CONECT 102 103 104 264CONECT 103 265 266 267CONECT 104 268 269 270END

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SMILES for HMDB0234375 (CL(a-15:0/18:0/21:0/i-22:0))

[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC

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INCHI for HMDB0234375 (CL(a-15:0/18:0/21:0/i-22:0))

InChI=1S/C85H166O17P2/c1-7-10-12-14-16-18-20-22-24-25-26-31-34-38-42-49-55-61-67-82(87)95-73-80(101-84(89)70-64-58-52-44-40-36-32-28-27-30-33-37-41-47-53-59-65-77(4)5)75-99-103(91,92)97-71-79(86)72-98-104(93,94)100-76-81(74-96-83(88)68-62-56-50-46-45-48-54-60-66-78(6)9-3)102-85(90)69-63-57-51-43-39-35-29-23-21-19-17-15-13-11-8-2/h77-81,86H,7-76H2,1-6H3,(H,91,92)(H,93,94)/t78?,79-,80-,81-/m1/s1

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Structure for HMDB0234375 (CL(a-15:0/18:0/21:0/i-22:0))

Showing metabocard for CL(a-15:0/18:0/21:0/i-22:0) (HMDB0234375) (3)

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3D Structure for HMDB0234375 (CL(a-15:0/18:0/21:0/i-22:0))

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Synonyms
ValueSource
[(2R)-3-({[(2R)-3-(henicosanoyloxy)-2-[(20-methylhenicosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphinateHMDB
Chemical FormulaC85H166O17P2
Average Molecular Weight1522.194
Monoisotopic Molecular Weight1521.160027881
IUPAC Name[(2R)-3-({[(2R)-3-(henicosanoyloxy)-2-[(20-methylhenicosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphinic acid
Traditional Name(2R)-3-{[(2R)-3-(henicosanoyloxy)-2-[(20-methylhenicosanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES

[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C85H166O17P2/c1-7-10-12-14-16-18-20-22-24-25-26-31-34-38-42-49-55-61-67-82(87)95-73-80(101-84(89)70-64-58-52-44-40-36-32-28-27-30-33-37-41-47-53-59-65-77(4)5)75-99-103(91,92)97-71-79(86)72-98-104(93,94)100-76-81(74-96-83(88)68-62-56-50-46-45-48-54-60-66-78(6)9-3)102-85(90)69-63-57-51-43-39-35-29-23-21-19-17-15-13-11-8-2/h77-81,86H,7-76H2,1-6H3,(H,91,92)(H,93,94)/t78?,79-,80-,81-/m1/s1

InChI KeyUAYDBRJKMVQKGM-ARABHCRWSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Disposition

Biological location

Process

Naturally occurring process

Role

Biological role

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP8.92ALOGPS
logP28.73ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area236.95 ŲChemAxon
Rotatable Bond Count88ChemAxon
Refractivity425.21 m³·mol⁻¹ChemAxon
Polarizability188.63 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+372.93930932474
DeepCCS[M-H]-370.54330932474
DeepCCS[M-2H]-403.56330932474
DeepCCS[M+Na]+378.82430932474
Not Available
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(a-15:0/18:0/21:0/i-22:0) 10V, Negative-QTOFsplash10-0a4i-0033000900-36e60144648513e31d052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(a-15:0/18:0/21:0/i-22:0) 20V, Negative-QTOFsplash10-0a6r-0034401900-12a26a101e04afdd94f32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - CL(a-15:0/18:0/21:0/i-22:0) 40V, Negative-QTOFsplash10-004i-0069600000-33b9b2cba91c8a0cc5002021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Not Available
NameSMPDB/PathBankKEGG
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
External Links
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Schlame M, Ren M, Xu Y, Greenberg ML, Haller I: Molecular symmetry in mitochondrial cardiolipins. Chem Phys Lipids. 2005 Dec;138(1-2):38-49. Epub 2005 Sep 7. [PubMed:16226238 ]
  2. Schlame M, Ren M: Barth syndrome, a human disorder of cardiolipin metabolism. FEBS Lett. 2006 Oct 9;580(23):5450-5. Epub 2006 Jul 17. [PubMed:16973164 ]
  3. Hauff KD, Hatch GM: Cardiolipin metabolism and Barth Syndrome. Prog Lipid Res. 2006 Mar;45(2):91-101. Epub 2006 Jan 18. [PubMed:16442164 ]
Showing metabocard for CL(a-15:0/18:0/21:0/i-22:0) (HMDB0234375) (2024)

References

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