Showing metabocard for CL(a-15:0/18:0/22:0/i-24:0) (HMDB0234402) (2024)

Record InformationVersion5.0StatusPredictedCreation Date2017-10-16 20:26:07 UTCUpdate Date2022-11-30 19:51:09 UTCHMDB IDHMDB0234402Secondary Accession NumbersNoneMetabolite IdentificationCommon NameCL(a-15:0/18:0/22:0/i-24:0)DescriptionCL(a-15:0/18:0/22:0/i-24:0) 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-15:0/18:0/22:0/i-24:0) contains one chain of 12-methyltetradecanoic acid at the C1 position, one chain of octadecanoic acid at the C2 position, one chain of docosanoic acid at the C3 position, one chain of 22-methyltricosanoic 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

MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

1'-[1-12-methyltetradecanoyl,2-octadecanoyl-sn-glycero-3-phospho],3'-[1-docosanoyl,2-22-methyltricosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(a-15:0/18:0/22:0/i-24:0) Mrv1652310161722262D 110109 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 6.3465 -9.8268 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 7.4350 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -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 86 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 84 85 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 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3D MOL for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

HMDB0234402 RDKit 3DCL(a-15:0/18:0/22:0/i-24:0)279278 0 0 0 0 0 0 0 0999 V2000 -9.9043 -1.3307 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1320 -1.3627 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0533 -0.0173 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7356 0.6711 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6091 -0.1576 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8797 -0.3659 -2.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9962 0.8952 -3.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 1.6703 -3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 2.9214 -4.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7839 3.8424 -4.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 4.7133 -3.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 4.3535 -2.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 4.0651 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 3.6143 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3869 3.3559 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 2.8171 2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 3.7807 2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 3.1226 3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 4.0428 3.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 3.2125 4.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 4.0431 4.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 3.2417 5.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 3.0003 6.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 2.7536 4.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 1.9812 4.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 1.7635 2.9874 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9448 0.9691 2.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -0.3499 3.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -1.4182 2.7082 P 0 0 0 0 0 5 0 0 0 0 0 0 7.3873 -2.1417 3.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1817 -0.5707 2.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 -2.6717 1.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4160 -3.1834 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 -4.3224 0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5820 -5.4212 0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 -4.0406 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 -5.2041 -1.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 -5.0983 -3.4577 P 0 0 0 0 0 5 0 0 0 0 0 0 6.3900 -4.1437 -4.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 -6.6449 -4.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -4.6263 -3.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -4.1607 -4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -3.6699 -3.6265 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2589 -4.8530 -3.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -4.7972 -2.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 -4.4021 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -4.0674 -0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -4.3769 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -5.7760 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -5.7072 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 -4.9082 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7904 -5.2396 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 -6.4677 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9869 -7.8098 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -8.1415 -2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -9.5430 -2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -9.7971 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 -11.2689 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 -11.6495 -2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -11.5556 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 -10.7391 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -2.7940 -2.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -1.4147 -2.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -1.0213 -4.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 -0.6210 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 0.8178 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 0.9982 -3.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 2.4993 -3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 2.8905 -5.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 4.3133 -5.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 5.3221 -4.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 5.4289 -5.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 6.5221 -4.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 6.6448 -4.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 7.0042 -6.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 7.1234 -6.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 7.5191 -7.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 7.6054 -7.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 8.0226 -8.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 9.3832 -9.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 9.7370 -10.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 3.1285 2.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 3.3768 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 2.3531 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 4.6776 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 4.7757 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 4.7369 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 3.5921 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 3.5651 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 2.4382 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 1.0771 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 0.1516 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 -1.2519 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 -1.3979 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -0.8504 3.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 -1.5244 4.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 -1.0379 5.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 -1.2343 6.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 -2.6682 6.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 -2.8153 6.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 -1.9858 6.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1305 -2.3028 6.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1139 -2.0490 8.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8294 -0.6219 8.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 -0.3715 10.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 -0.7326 10.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 -1.0712 11.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5306 -2.3253 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9074 -1.1739 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2657 -0.5025 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1540 -1.8003 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3960 -2.1013 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8568 0.6011 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3274 -0.1401 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8063 1.6836 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4470 0.8166 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6428 0.3302 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6200 -1.1263 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7871 -1.0043 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0397 -1.0058 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1799 0.7114 -4.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7582 1.5825 -3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8736 1.0183 -4.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4671 1.8234 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 2.6405 -5.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7315 3.4819 -3.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9287 3.2733 -5.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 4.5254 -5.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8887 5.6136 -3.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 5.3056 -4.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 5.1900 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 3.4984 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3144 3.5075 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 5.1219 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 4.4723 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9203 2.7603 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 2.5761 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 4.2791 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1271 2.5643 3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 1.8755 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8329 4.6875 3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 4.0848 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 2.1459 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 2.9467 4.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8321 4.6066 3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 4.7782 4.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 2.3132 4.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 2.8459 5.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 4.7350 5.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3875 4.7012 4.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0511 2.6590 4.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 1.0844 5.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 1.2206 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 1.3578 3.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 1.0410 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0415 -0.7101 2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9541 -2.3774 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1914 -3.4855 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1592 -4.7288 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 -5.9445 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 -3.6665 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9203 -3.2577 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -7.3777 -3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -4.9062 -5.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 -3.2761 -4.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 -3.0406 -4.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9818 -5.6644 -2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 -5.3469 -4.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8643 -3.9626 0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8453 -3.7553 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 -6.3436 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 -6.2889 -1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 -5.2427 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 -6.7317 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 -3.7809 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -4.9204 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 -5.1180 -1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5227 -4.3740 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 -6.3943 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3122 -6.4428 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8788 -8.5267 -1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 -8.1210 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2287 -7.4622 -2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 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3.0106 -3.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 2.7233 -2.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 2.2571 -5.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 2.7106 -5.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 4.6464 -6.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5443 4.3676 -4.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 6.3212 -4.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5697 5.2131 -3.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 5.7749 -6.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 4.4676 -5.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 7.4901 -4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 6.2181 -3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7209 5.6065 -4.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 7.3197 -4.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 7.8860 -6.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 6.0688 -6.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 7.8373 -5.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 6.1066 -6.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 6.7833 -8.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 8.5175 -8.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9773 6.6239 -7.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 8.3004 -6.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 7.2605 -9.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 8.0999 -8.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 10.1212 -8.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 9.3861 -9.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 8.9959 -11.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6554 9.9409 -10.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 10.6985 -11.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 4.9561 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 5.4863 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7604 5.7722 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 4.0292 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 4.8052 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 5.7370 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 2.6658 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 3.6605 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 4.5241 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 3.3222 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3113 2.6791 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 2.3191 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 1.0334 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 0.7642 -0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 0.1780 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 0.5618 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -1.8342 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 -1.6385 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -2.4950 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -0.9740 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 -1.0160 3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 0.2374 3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -2.6323 4.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -1.2586 3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -1.5214 6.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 0.0660 5.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 -0.5694 5.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 -0.9314 7.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -3.1495 5.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 -3.2430 6.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1096 -3.8774 6.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7083 -2.5139 7.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 -0.8885 6.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9408 -2.1393 5.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8865 -1.5735 6.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4836 -3.3328 6.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4257 -2.7421 8.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1699 -2.2433 8.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7959 -0.4076 8.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5029 0.0897 8.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 0.7185 10.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9494 -0.6325 9.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5486 -0.0295 11.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2446 -1.7718 11.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -0.8737 10.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -2.1535 11.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7886 -0.6044 12.0749 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 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 38 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 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 58 59 1 0 58 60 1 0 60 61 1 0 43 62 1 0 62 63 1 0 63 64 2 0 63 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 80 81 1 0 26 82 1 0 82 83 1 0 83 84 2 0 83 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0100101 1 0101102 1 0102103 1 0103104 1 0104105 1 0105106 1 0105107 1 0 1108 1 0 1109 1 0 1110 1 0 2111 1 0 2112 1 0 3113 1 0 3114 1 0 4115 1 0 4116 1 0 5117 1 0 5118 1 0 6119 1 0 6120 1 0 7121 1 0 7122 1 0 8123 1 0 8124 1 0 9125 1 0 9126 1 0 10127 1 0 10128 1 0 11129 1 0 11130 1 0 12131 1 0 12132 1 0 13133 1 0 13134 1 0 14135 1 0 14136 1 0 15137 1 0 15138 1 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0 88239 1 0 88240 1 0 89241 1 0 89242 1 0 90243 1 0 90244 1 0 91245 1 0 91246 1 0 92247 1 0 92248 1 0 93249 1 0 93250 1 0 94251 1 0 94252 1 0 95253 1 0 95254 1 0 96255 1 0 96256 1 0 97257 1 0 97258 1 0 98259 1 0 98260 1 0 99261 1 0 99262 1 0100263 1 0100264 1 0101265 1 0101266 1 0102267 1 0102268 1 0103269 1 0103270 1 0104271 1 0104272 1 0105273 1 0106274 1 0106275 1 0106276 1 0107277 1 0107278 1 0107279 1 0M END

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3D SDF for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

1'-[1-12-methyltetradecanoyl,2-octadecanoyl-sn-glycero-3-phospho],3'-[1-docosanoyl,2-22-methyltricosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(a-15:0/18:0/22:0/i-24:0) Mrv1652310161722262D 110109 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 6.3465 -9.8268 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 7.4350 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7209 -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 86 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 84 85 1 0 0 0 0 86 87 2 0 0 0 0 86 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 0106107 1 0 0 0 0107108 1 0 0 0 0108109 1 0 0 0 0108110 1 0 0 0 0M END> <DATABASE_ID>HMDB0234402> <DATABASE_NAME>hmdb> <SMILES>[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC> <INCHI_IDENTIFIER>InChI=1S/C88H172O17P2/c1-7-10-12-14-16-18-20-22-24-25-26-30-34-37-41-45-52-58-64-70-85(90)98-76-83(104-87(92)73-67-61-55-47-43-39-35-31-28-27-29-33-36-40-44-50-56-62-68-80(4)5)78-102-106(94,95)100-74-82(89)75-101-107(96,97)103-79-84(77-99-86(91)71-65-59-53-49-48-51-57-63-69-81(6)9-3)105-88(93)72-66-60-54-46-42-38-32-23-21-19-17-15-13-11-8-2/h80-84,89H,7-79H2,1-6H3,(H,94,95)(H,96,97)/t81?,82-,83-,84-/m1/s1> <INCHI_KEY>GWKMARCKWIHUPN-PJRVDYBUSA-N> <FORMULA>C88H172O17P2> <MOLECULAR_WEIGHT>1564.275> <EXACT_MASS>1563.206978074> <JCHEM_ACCEPTOR_COUNT>9> <JCHEM_ATOM_COUNT>279> <JCHEM_AVERAGE_POLARIZABILITY>195.22839693848326> <JCHEM_BIOAVAILABILITY>0> <JCHEM_DONOR_COUNT>3> <JCHEM_FORMAL_CHARGE>0> <JCHEM_GHOSE_FILTER>0> <JCHEM_IUPAC>[(2R)-3-({[(2R)-3-(docosanoyloxy)-2-[(22-methyltricosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphinic acid> <ALOGPS_LOGP>8.95> <JCHEM_LOGP>30.066547899000003> <ALOGPS_LOGS>-7.33> <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>439.01189999999997> <JCHEM_ROTATABLE_BOND_COUNT>91> <JCHEM_RULE_OF_FIVE>0> <ALOGPS_SOLUBILITY>7.29e-05 g/l> <JCHEM_TRADITIONAL_IUPAC>(2R)-3-{[(2R)-3-(docosanoyloxy)-2-[(22-methyltricosanoyl)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 HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

HMDB0234402 RDKit 3DCL(a-15:0/18:0/22:0/i-24:0)279278 0 0 0 0 0 0 0 0999 V2000 -9.9043 -1.3307 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1320 -1.3627 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0533 -0.0173 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7356 0.6711 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6091 -0.1576 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8797 -0.3659 -2.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9962 0.8952 -3.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 1.6703 -3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 2.9214 -4.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7839 3.8424 -4.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 4.7133 -3.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 4.3535 -2.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 4.0651 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5565 3.6143 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3869 3.3559 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 2.8171 2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 3.7807 2.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 3.1226 3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 4.0428 3.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1003 3.2125 4.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1128 4.0431 4.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 3.2417 5.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 3.0003 6.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 2.7536 4.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2592 1.9812 4.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 1.7635 2.9874 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9448 0.9691 2.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -0.3499 3.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 -1.4182 2.7082 P 0 0 0 0 0 5 0 0 0 0 0 0 7.3873 -2.1417 3.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1817 -0.5707 2.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 -2.6717 1.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4160 -3.1834 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 -4.3224 0.0775 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5820 -5.4212 0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3964 -4.0406 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4881 -5.2041 -1.9823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 -5.0983 -3.4577 P 0 0 0 0 0 5 0 0 0 0 0 0 6.3900 -4.1437 -4.4065 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7466 -6.6449 -4.1649 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1152 -4.6263 -3.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -4.1607 -4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 -3.6699 -3.6265 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2589 -4.8530 -3.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -4.7972 -2.4656 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 -4.4021 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2282 -4.0674 -0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1153 -4.3769 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 -5.7760 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -5.7072 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 -4.9082 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7904 -5.2396 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5764 -6.4677 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9869 -7.8098 -1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 -8.1415 -2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -9.5430 -2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -9.7971 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 -11.2689 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 -11.6495 -2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -11.5556 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 -10.7391 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -2.7940 -2.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -1.4147 -2.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -1.0213 -4.0431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3752 -0.6210 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 0.8178 -2.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 0.9982 -3.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 2.4993 -3.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 2.8905 -5.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6136 4.3133 -5.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 5.3221 -4.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 5.4289 -5.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 6.5221 -4.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 6.6448 -4.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 7.0042 -6.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 7.1234 -6.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 7.5191 -7.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5484 7.6054 -7.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 8.0226 -8.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 9.3832 -9.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 9.7370 -10.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 3.1285 2.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1964 3.3768 1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 2.3531 0.8303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 4.6776 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 4.7757 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 4.7369 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 3.5921 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 3.5651 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6943 2.4382 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 1.0771 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 0.1516 1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 -1.2519 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 -1.3979 1.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 -0.8504 3.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 -1.5244 4.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 -1.0379 5.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9815 -1.2343 6.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 -2.6682 6.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 -2.8153 6.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8367 -1.9858 6.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1305 -2.3028 6.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1139 -2.0490 8.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8294 -0.6219 8.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8692 -0.3715 10.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2687 -0.7326 10.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 -1.0712 11.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5306 -2.3253 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9074 -1.1739 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2657 -0.5025 1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1540 -1.8003 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3960 -2.1013 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8568 0.6011 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3274 -0.1401 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8063 1.6836 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4470 0.8166 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6428 0.3302 -1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6200 -1.1263 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7871 -1.0043 -3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0397 -1.0058 -3.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1799 0.7114 -4.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7582 1.5825 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PDB for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

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 11.847 -18.343 0.000 0.00 0.00 C+0HETATM 86 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0HETATM 87 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0HETATM 88 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0HETATM 89 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0HETATM 90 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0HETATM 91 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0HETATM 92 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0HETATM 93 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0HETATM 94 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0HETATM 95 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0HETATM 96 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0HETATM 97 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0HETATM 98 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0HETATM 99 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0HETATM 100 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0HETATM 101 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0HETATM 102 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0HETATM 103 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0HETATM 104 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0HETATM 105 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0HETATM 106 C UNK 0 16.545 -19.917 0.000 0.00 0.00 C+0HETATM 107 C UNK 0 15.212 -20.688 0.000 0.00 0.00 C+0HETATM 108 C UNK 0 13.879 -19.917 0.000 0.00 0.00 C+0HETATM 109 C UNK 0 12.546 -20.688 0.000 0.00 0.00 C+0HETATM 110 C UNK 0 12.546 -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 86 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 85 CONECT 85 84 CONECT 86 23 87 88 CONECT 87 86 CONECT 88 86 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 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 MASTER 0 0 0 0 0 0 0 0 110 0 218 0END

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3D PDB for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

COMPND HMDB0234402HETATM 1 C1 UNL 1 -9.904 -1.331 1.113 1.00 0.00 C HETATM 2 C2 UNL 1 -10.132 -1.363 -0.366 1.00 0.00 C HETATM 3 C3 UNL 1 -10.053 -0.017 -1.037 1.00 0.00 C HETATM 4 C4 UNL 1 -8.736 0.671 -0.893 1.00 0.00 C HETATM 5 C5 UNL 1 -7.609 -0.158 -1.516 1.00 0.00 C HETATM 6 C6 UNL 1 -7.880 -0.366 -2.967 1.00 0.00 C HETATM 7 C7 UNL 1 -7.996 0.895 -3.744 1.00 0.00 C HETATM 8 C8 UNL 1 -6.665 1.670 -3.684 1.00 0.00 C HETATM 9 C9 UNL 1 -6.876 2.921 -4.484 1.00 0.00 C HETATM 10 C10 UNL 1 -5.784 3.842 -4.659 1.00 0.00 C HETATM 11 C11 UNL 1 -5.145 4.713 -3.691 1.00 0.00 C HETATM 12 C12 UNL 1 -4.572 4.353 -2.412 1.00 0.00 C HETATM 13 C13 UNL 1 -5.437 4.065 -1.234 1.00 0.00 C HETATM 14 C14 UNL 1 -4.556 3.614 -0.056 1.00 0.00 C HETATM 15 C15 UNL 1 -5.387 3.356 1.170 1.00 0.00 C HETATM 16 C16 UNL 1 -4.474 2.817 2.288 1.00 0.00 C HETATM 17 C17 UNL 1 -3.382 3.781 2.669 1.00 0.00 C HETATM 18 C18 UNL 1 -2.377 3.123 3.603 1.00 0.00 C HETATM 19 C19 UNL 1 -1.210 4.043 3.925 1.00 0.00 C HETATM 20 C20 UNL 1 -0.100 3.212 4.595 1.00 0.00 C HETATM 21 C21 UNL 1 1.113 4.043 4.854 1.00 0.00 C HETATM 22 C22 UNL 1 2.297 3.242 5.323 1.00 0.00 C HETATM 23 O1 UNL 1 2.598 3.000 6.469 1.00 0.00 O HETATM 24 O2 UNL 1 3.088 2.754 4.302 1.00 0.00 O HETATM 25 C23 UNL 1 4.259 1.981 4.401 1.00 0.00 C HETATM 26 C24 UNL 1 4.695 1.763 2.987 1.00 0.00 C HETATM 27 C25 UNL 1 5.945 0.969 2.755 1.00 0.00 C HETATM 28 O3 UNL 1 5.670 -0.350 3.073 1.00 0.00 O HETATM 29 P1 UNL 1 6.915 -1.418 2.708 1.00 0.00 P HETATM 30 O4 UNL 1 7.387 -2.142 3.960 1.00 0.00 O HETATM 31 O5 UNL 1 8.182 -0.571 2.017 1.00 0.00 O HETATM 32 O6 UNL 1 6.342 -2.672 1.679 1.00 0.00 O HETATM 33 C26 UNL 1 7.416 -3.183 0.984 1.00 0.00 C HETATM 34 C27 UNL 1 7.146 -4.322 0.078 1.00 0.00 C HETATM 35 O7 UNL 1 6.582 -5.421 0.751 1.00 0.00 O HETATM 36 C28 UNL 1 6.396 -4.041 -1.196 1.00 0.00 C HETATM 37 O8 UNL 1 6.488 -5.204 -1.982 1.00 0.00 O HETATM 38 P2 UNL 1 5.683 -5.098 -3.458 1.00 0.00 P HETATM 39 O9 UNL 1 6.390 -4.144 -4.406 1.00 0.00 O HETATM 40 O10 UNL 1 5.747 -6.645 -4.165 1.00 0.00 O HETATM 41 O11 UNL 1 4.115 -4.626 -3.202 1.00 0.00 O HETATM 42 C29 UNL 1 3.407 -4.161 -4.277 1.00 0.00 C HETATM 43 C30 UNL 1 1.992 -3.670 -3.626 1.00 0.00 C HETATM 44 C31 UNL 1 1.259 -4.853 -3.266 1.00 0.00 C HETATM 45 O12 UNL 1 0.128 -4.797 -2.466 1.00 0.00 O HETATM 46 C32 UNL 1 0.145 -4.402 -1.152 1.00 0.00 C HETATM 47 O13 UNL 1 1.228 -4.067 -0.632 1.00 0.00 O HETATM 48 C33 UNL 1 -1.115 -4.377 -0.351 1.00 0.00 C HETATM 49 C34 UNL 1 -1.711 -5.776 -0.174 1.00 0.00 C HETATM 50 C35 UNL 1 -2.958 -5.707 0.651 1.00 0.00 C HETATM 51 C36 UNL 1 -4.071 -4.908 0.136 1.00 0.00 C HETATM 52 C37 UNL 1 -4.790 -5.240 -1.097 1.00 0.00 C HETATM 53 C38 UNL 1 -5.576 -6.468 -1.207 1.00 0.00 C HETATM 54 C39 UNL 1 -4.987 -7.810 -1.175 1.00 0.00 C HETATM 55 C40 UNL 1 -4.050 -8.142 -2.315 1.00 0.00 C HETATM 56 C41 UNL 1 -3.538 -9.543 -2.160 1.00 0.00 C HETATM 57 C42 UNL 1 -2.732 -9.797 -0.924 1.00 0.00 C HETATM 58 C43 UNL 1 -2.321 -11.269 -0.880 1.00 0.00 C HETATM 59 C44 UNL 1 -1.498 -11.649 -2.105 1.00 0.00 C HETATM 60 C45 UNL 1 -1.468 -11.556 0.338 1.00 0.00 C HETATM 61 C46 UNL 1 -0.204 -10.739 0.350 1.00 0.00 C HETATM 62 O14 UNL 1 2.556 -2.794 -2.684 1.00 0.00 O HETATM 63 C47 UNL 1 2.683 -1.415 -2.955 1.00 0.00 C HETATM 64 O15 UNL 1 2.201 -1.021 -4.043 1.00 0.00 O HETATM 65 C48 UNL 1 3.375 -0.621 -1.950 1.00 0.00 C HETATM 66 C49 UNL 1 3.625 0.818 -2.281 1.00 0.00 C HETATM 67 C50 UNL 1 4.315 0.998 -3.619 1.00 0.00 C HETATM 68 C51 UNL 1 4.638 2.499 -3.705 1.00 0.00 C HETATM 69 C52 UNL 1 5.153 2.890 -5.041 1.00 0.00 C HETATM 70 C53 UNL 1 5.614 4.313 -5.021 1.00 0.00 C HETATM 71 C54 UNL 1 4.693 5.322 -4.490 1.00 0.00 C HETATM 72 C55 UNL 1 3.362 5.429 -5.149 1.00 0.00 C HETATM 73 C56 UNL 1 2.569 6.522 -4.435 1.00 0.00 C HETATM 74 C57 UNL 1 1.199 6.645 -4.928 1.00 0.00 C HETATM 75 C58 UNL 1 0.983 7.004 -6.382 1.00 0.00 C HETATM 76 C59 UNL 1 -0.538 7.123 -6.500 1.00 0.00 C HETATM 77 C60 UNL 1 -1.032 7.519 -7.845 1.00 0.00 C HETATM 78 C61 UNL 1 -2.548 7.605 -7.727 1.00 0.00 C HETATM 79 C62 UNL 1 -3.241 8.023 -8.979 1.00 0.00 C HETATM 80 C63 UNL 1 -2.814 9.383 -9.478 1.00 0.00 C HETATM 81 C64 UNL 1 -3.587 9.737 -10.714 1.00 0.00 C HETATM 82 O16 UNL 1 4.878 3.129 2.484 1.00 0.00 O HETATM 83 C65 UNL 1 4.196 3.377 1.238 1.00 0.00 C HETATM 84 O17 UNL 1 3.618 2.353 0.830 1.00 0.00 O HETATM 85 C66 UNL 1 4.212 4.678 0.573 1.00 0.00 C HETATM 86 C67 UNL 1 3.440 4.776 -0.680 1.00 0.00 C HETATM 87 C68 UNL 1 1.958 4.737 -0.685 1.00 0.00 C HETATM 88 C69 UNL 1 1.346 3.592 -0.005 1.00 0.00 C HETATM 89 C70 UNL 1 -0.197 3.565 -0.158 1.00 0.00 C HETATM 90 C71 UNL 1 -0.694 2.438 0.699 1.00 0.00 C HETATM 91 C72 UNL 1 -0.075 1.077 0.405 1.00 0.00 C HETATM 92 C73 UNL 1 -0.786 0.152 1.393 1.00 0.00 C HETATM 93 C74 UNL 1 -0.298 -1.252 1.408 1.00 0.00 C HETATM 94 C75 UNL 1 1.146 -1.398 1.859 1.00 0.00 C HETATM 95 C76 UNL 1 1.348 -0.850 3.264 1.00 0.00 C HETATM 96 C77 UNL 1 0.454 -1.524 4.256 1.00 0.00 C HETATM 97 C78 UNL 1 0.619 -1.038 5.646 1.00 0.00 C HETATM 98 C79 UNL 1 1.982 -1.234 6.243 1.00 0.00 C HETATM 99 C80 UNL 1 2.403 -2.668 6.252 1.00 0.00 C HETATM 100 C81 UNL 1 3.742 -2.815 6.899 1.00 0.00 C HETATM 101 C82 UNL 1 4.837 -1.986 6.273 1.00 0.00 C HETATM 102 C83 UNL 1 6.131 -2.303 6.980 1.00 0.00 C HETATM 103 C84 UNL 1 6.114 -2.049 8.448 1.00 0.00 C HETATM 104 C85 UNL 1 5.829 -0.622 8.784 1.00 0.00 C HETATM 105 C86 UNL 1 5.869 -0.371 10.278 1.00 0.00 C HETATM 106 C87 UNL 1 7.269 -0.733 10.783 1.00 0.00 C HETATM 107 C88 UNL 1 4.808 -1.071 11.051 1.00 0.00 C HETATM 108 H1 UNL 1 -9.531 -2.325 1.437 1.00 0.00 H HETATM 109 H2 UNL 1 -10.907 -1.174 1.599 1.00 0.00 H HETATM 110 H3 UNL 1 -9.266 -0.502 1.450 1.00 0.00 H HETATM 111 H4 UNL 1 -11.154 -1.800 -0.567 1.00 0.00 H HETATM 112 H5 UNL 1 -9.396 -2.101 -0.806 1.00 0.00 H HETATM 113 H6 UNL 1 -10.857 0.601 -0.560 1.00 0.00 H HETATM 114 H7 UNL 1 -10.327 -0.140 -2.105 1.00 0.00 H HETATM 115 H8 UNL 1 -8.806 1.684 -1.334 1.00 0.00 H HETATM 116 H9 UNL 1 -8.447 0.817 0.169 1.00 0.00 H HETATM 117 H10 UNL 1 -6.643 0.330 -1.335 1.00 0.00 H HETATM 118 H11 UNL 1 -7.620 -1.126 -0.938 1.00 0.00 H HETATM 119 H12 UNL 1 -8.787 -1.004 -3.103 1.00 0.00 H HETATM 120 H13 UNL 1 -7.040 -1.006 -3.382 1.00 0.00 H HETATM 121 H14 UNL 1 -8.180 0.711 -4.833 1.00 0.00 H HETATM 122 H15 UNL 1 -8.758 1.582 -3.343 1.00 0.00 H HETATM 123 H16 UNL 1 -5.874 1.018 -4.181 1.00 0.00 H HETATM 124 H17 UNL 1 -6.467 1.823 -2.643 1.00 0.00 H HETATM 125 H18 UNL 1 -7.386 2.641 -5.477 1.00 0.00 H HETATM 126 H19 UNL 1 -7.731 3.482 -3.952 1.00 0.00 H HETATM 127 H20 UNL 1 -4.929 3.273 -5.270 1.00 0.00 H HETATM 128 H21 UNL 1 -6.111 4.525 -5.576 1.00 0.00 H HETATM 129 H22 UNL 1 -5.889 5.614 -3.543 1.00 0.00 H HETATM 130 H23 UNL 1 -4.346 5.306 -4.326 1.00 0.00 H HETATM 131 H24 UNL 1 -3.847 5.190 -2.113 1.00 0.00 H HETATM 132 H25 UNL 1 -3.834 3.498 -2.582 1.00 0.00 H HETATM 133 H26 UNL 1 -6.314 3.508 -1.395 1.00 0.00 H HETATM 134 H27 UNL 1 -5.819 5.122 -0.914 1.00 0.00 H HETATM 135 H28 UNL 1 -3.841 4.472 0.077 1.00 0.00 H HETATM 136 H29 UNL 1 -3.920 2.760 -0.361 1.00 0.00 H HETATM 137 H30 UNL 1 -6.137 2.576 0.913 1.00 0.00 H HETATM 138 H31 UNL 1 -5.896 4.279 1.445 1.00 0.00 H HETATM 139 H32 UNL 1 -5.127 2.564 3.160 1.00 0.00 H HETATM 140 H33 UNL 1 -4.054 1.876 1.931 1.00 0.00 H HETATM 141 H34 UNL 1 -3.833 4.687 3.168 1.00 0.00 H HETATM 142 H35 UNL 1 -2.839 4.085 1.765 1.00 0.00 H HETATM 143 H36 UNL 1 -2.066 2.146 3.245 1.00 0.00 H HETATM 144 H37 UNL 1 -2.948 2.947 4.567 1.00 0.00 H HETATM 145 H38 UNL 1 -0.832 4.607 3.062 1.00 0.00 H HETATM 146 H39 UNL 1 -1.606 4.778 4.654 1.00 0.00 H HETATM 147 H40 UNL 1 0.158 2.313 4.019 1.00 0.00 H HETATM 148 H41 UNL 1 -0.554 2.846 5.548 1.00 0.00 H HETATM 149 H42 UNL 1 0.861 4.735 5.699 1.00 0.00 H HETATM 150 H43 UNL 1 1.387 4.701 4.014 1.00 0.00 H HETATM 151 H44 UNL 1 5.051 2.659 4.863 1.00 0.00 H HETATM 152 H45 UNL 1 4.172 1.084 5.010 1.00 0.00 H HETATM 153 H46 UNL 1 3.919 1.221 2.426 1.00 0.00 H HETATM 154 H47 UNL 1 6.829 1.358 3.304 1.00 0.00 H HETATM 155 H48 UNL 1 6.180 1.041 1.696 1.00 0.00 H HETATM 156 H49 UNL 1 9.042 -0.710 2.513 1.00 0.00 H HETATM 157 H50 UNL 1 7.954 -2.377 0.403 1.00 0.00 H HETATM 158 H51 UNL 1 8.191 -3.486 1.751 1.00 0.00 H HETATM 159 H52 UNL 1 8.159 -4.729 -0.264 1.00 0.00 H HETATM 160 H53 UNL 1 6.109 -5.945 0.031 1.00 0.00 H HETATM 161 H54 UNL 1 5.380 -3.667 -1.076 1.00 0.00 H HETATM 162 H55 UNL 1 6.920 -3.258 -1.823 1.00 0.00 H HETATM 163 H56 UNL 1 5.667 -7.378 -3.517 1.00 0.00 H HETATM 164 H57 UNL 1 3.124 -4.906 -5.007 1.00 0.00 H HETATM 165 H58 UNL 1 3.831 -3.276 -4.756 1.00 0.00 H HETATM 166 H59 UNL 1 1.617 -3.041 -4.479 1.00 0.00 H HETATM 167 H60 UNL 1 1.982 -5.664 -2.898 1.00 0.00 H HETATM 168 H61 UNL 1 0.948 -5.347 -4.284 1.00 0.00 H HETATM 169 H62 UNL 1 -0.864 -3.963 0.647 1.00 0.00 H HETATM 170 H63 UNL 1 -1.845 -3.755 -0.863 1.00 0.00 H HETATM 171 H64 UNL 1 -0.947 -6.344 0.404 1.00 0.00 H HETATM 172 H65 UNL 1 -1.810 -6.289 -1.140 1.00 0.00 H HETATM 173 H66 UNL 1 -2.667 -5.243 1.651 1.00 0.00 H HETATM 174 H67 UNL 1 -3.240 -6.732 0.921 1.00 0.00 H HETATM 175 H68 UNL 1 -3.807 -3.781 0.165 1.00 0.00 H HETATM 176 H69 UNL 1 -4.868 -4.920 0.967 1.00 0.00 H HETATM 177 H70 UNL 1 -4.045 -5.118 -1.949 1.00 0.00 H HETATM 178 H71 UNL 1 -5.523 -4.374 -1.282 1.00 0.00 H HETATM 179 H72 UNL 1 -6.347 -6.394 -2.066 1.00 0.00 H HETATM 180 H73 UNL 1 -6.312 -6.443 -0.314 1.00 0.00 H HETATM 181 H74 UNL 1 -5.879 -8.527 -1.378 1.00 0.00 H HETATM 182 H75 UNL 1 -4.652 -8.121 -0.195 1.00 0.00 H HETATM 183 H76 UNL 1 -3.229 -7.462 -2.481 1.00 0.00 H HETATM 184 H77 UNL 1 -4.661 -8.133 -3.260 1.00 0.00 H HETATM 185 H78 UNL 1 -4.385 -10.241 -2.279 1.00 0.00 H HETATM 186 H79 UNL 1 -2.867 -9.743 -3.045 1.00 0.00 H HETATM 187 H80 UNL 1 -3.351 -9.628 -0.031 1.00 0.00 H HETATM 188 H81 UNL 1 -1.784 -9.223 -0.903 1.00 0.00 H HETATM 189 H82 UNL 1 -3.230 -11.865 -0.803 1.00 0.00 H HETATM 190 H83 UNL 1 -0.932 -12.566 -1.889 1.00 0.00 H HETATM 191 H84 UNL 1 -2.271 -11.910 -2.886 1.00 0.00 H HETATM 192 H85 UNL 1 -0.883 -10.804 -2.461 1.00 0.00 H HETATM 193 H86 UNL 1 -2.050 -11.445 1.256 1.00 0.00 H HETATM 194 H87 UNL 1 -1.165 -12.628 0.265 1.00 0.00 H HETATM 195 H88 UNL 1 0.693 -11.348 0.647 1.00 0.00 H HETATM 196 H89 UNL 1 0.033 -10.298 -0.648 1.00 0.00 H HETATM 197 H90 UNL 1 -0.314 -9.900 1.057 1.00 0.00 H HETATM 198 H91 UNL 1 2.694 -0.604 -1.043 1.00 0.00 H HETATM 199 H92 UNL 1 4.300 -1.114 -1.575 1.00 0.00 H HETATM 200 H93 UNL 1 4.335 1.211 -1.530 1.00 0.00 H HETATM 201 H94 UNL 1 2.732 1.443 -2.275 1.00 0.00 H HETATM 202 H95 UNL 1 3.640 0.742 -4.463 1.00 0.00 H HETATM 203 H96 UNL 1 5.295 0.484 -3.672 1.00 0.00 H HETATM 204 H97 UNL 1 3.671 3.011 -3.535 1.00 0.00 H HETATM 205 H98 UNL 1 5.379 2.723 -2.930 1.00 0.00 H HETATM 206 H99 UNL 1 6.060 2.257 -5.296 1.00 0.00 H HETATM 207 HA0 UNL 1 4.423 2.711 -5.863 1.00 0.00 H HETATM 208 HA1 UNL 1 5.961 4.646 -6.040 1.00 0.00 H HETATM 209 HA2 UNL 1 6.544 4.368 -4.343 1.00 0.00 H HETATM 210 HA3 UNL 1 5.244 6.321 -4.531 1.00 0.00 H HETATM 211 HA4 UNL 1 4.570 5.213 -3.353 1.00 0.00 H HETATM 212 HA5 UNL 1 3.475 5.775 -6.210 1.00 0.00 H HETATM 213 HA6 UNL 1 2.864 4.468 -5.182 1.00 0.00 H HETATM 214 HA7 UNL 1 3.148 7.490 -4.500 1.00 0.00 H HETATM 215 HA8 UNL 1 2.530 6.218 -3.362 1.00 0.00 H HETATM 216 HA9 UNL 1 0.721 5.607 -4.835 1.00 0.00 H HETATM 217 HB0 UNL 1 0.565 7.320 -4.270 1.00 0.00 H HETATM 218 HB1 UNL 1 1.521 7.886 -6.707 1.00 0.00 H HETATM 219 HB2 UNL 1 1.245 6.069 -6.962 1.00 0.00 H HETATM 220 HB3 UNL 1 -0.899 7.837 -5.728 1.00 0.00 H HETATM 221 HB4 UNL 1 -0.939 6.107 -6.236 1.00 0.00 H HETATM 222 HB5 UNL 1 -0.826 6.783 -8.622 1.00 0.00 H HETATM 223 HB6 UNL 1 -0.637 8.517 -8.079 1.00 0.00 H HETATM 224 HB7 UNL 1 -2.977 6.624 -7.426 1.00 0.00 H HETATM 225 HB8 UNL 1 -2.753 8.300 -6.875 1.00 0.00 H HETATM 226 HB9 UNL 1 -3.162 7.261 -9.780 1.00 0.00 H HETATM 227 HC0 UNL 1 -4.337 8.100 -8.728 1.00 0.00 H HETATM 228 HC1 UNL 1 -3.018 10.121 -8.675 1.00 0.00 H HETATM 229 HC2 UNL 1 -1.733 9.386 -9.777 1.00 0.00 H HETATM 230 HC3 UNL 1 -3.526 8.996 -11.525 1.00 0.00 H HETATM 231 HC4 UNL 1 -4.655 9.941 -10.485 1.00 0.00 H HETATM 232 HC5 UNL 1 -3.214 10.698 -11.157 1.00 0.00 H HETATM 233 HC6 UNL 1 5.273 4.956 0.351 1.00 0.00 H HETATM 234 HC7 UNL 1 3.861 5.486 1.253 1.00 0.00 H HETATM 235 HC8 UNL 1 3.760 5.772 -1.162 1.00 0.00 H HETATM 236 HC9 UNL 1 3.801 4.029 -1.449 1.00 0.00 H HETATM 237 HD0 UNL 1 1.600 4.805 -1.763 1.00 0.00 H HETATM 238 HD1 UNL 1 1.573 5.737 -0.281 1.00 0.00 H HETATM 239 HD2 UNL 1 1.637 2.666 -0.532 1.00 0.00 H HETATM 240 HD3 UNL 1 1.491 3.660 1.063 1.00 0.00 H HETATM 241 HD4 UNL 1 -0.653 4.524 0.073 1.00 0.00 H HETATM 242 HD5 UNL 1 -0.415 3.322 -1.220 1.00 0.00 H HETATM 243 HD6 UNL 1 -0.311 2.679 1.726 1.00 0.00 H HETATM 244 HD7 UNL 1 -1.769 2.319 0.619 1.00 0.00 H HETATM 245 HD8 UNL 1 0.992 1.033 0.628 1.00 0.00 H HETATM 246 HD9 UNL 1 -0.397 0.764 -0.584 1.00 0.00 H HETATM 247 HE0 UNL 1 -1.870 0.178 1.181 1.00 0.00 H HETATM 248 HE1 UNL 1 -0.569 0.562 2.420 1.00 0.00 H HETATM 249 HE2 UNL 1 -0.950 -1.834 2.107 1.00 0.00 H HETATM 250 HE3 UNL 1 -0.416 -1.639 0.359 1.00 0.00 H HETATM 251 HE4 UNL 1 1.332 -2.495 1.911 1.00 0.00 H HETATM 252 HE5 UNL 1 1.858 -0.974 1.142 1.00 0.00 H HETATM 253 HE6 UNL 1 2.422 -1.016 3.578 1.00 0.00 H HETATM 254 HE7 UNL 1 1.189 0.237 3.298 1.00 0.00 H HETATM 255 HE8 UNL 1 0.475 -2.632 4.163 1.00 0.00 H HETATM 256 HE9 UNL 1 -0.611 -1.259 3.961 1.00 0.00 H HETATM 257 HF0 UNL 1 -0.133 -1.521 6.315 1.00 0.00 H HETATM 258 HF1 UNL 1 0.444 0.066 5.637 1.00 0.00 H HETATM 259 HF2 UNL 1 2.732 -0.569 5.820 1.00 0.00 H HETATM 260 HF3 UNL 1 1.907 -0.931 7.333 1.00 0.00 H HETATM 261 HF4 UNL 1 2.435 -3.150 5.255 1.00 0.00 H HETATM 262 HF5 UNL 1 1.679 -3.243 6.889 1.00 0.00 H HETATM 263 HF6 UNL 1 4.110 -3.877 6.862 1.00 0.00 H HETATM 264 HF7 UNL 1 3.708 -2.514 7.975 1.00 0.00 H HETATM 265 HF8 UNL 1 4.647 -0.889 6.401 1.00 0.00 H HETATM 266 HF9 UNL 1 4.941 -2.139 5.184 1.00 0.00 H HETATM 267 HG0 UNL 1 6.886 -1.574 6.549 1.00 0.00 H HETATM 268 HG1 UNL 1 6.484 -3.333 6.718 1.00 0.00 H HETATM 269 HG2 UNL 1 5.426 -2.742 8.994 1.00 0.00 H HETATM 270 HG3 UNL 1 7.170 -2.243 8.815 1.00 0.00 H HETATM 271 HG4 UNL 1 4.796 -0.408 8.446 1.00 0.00 H HETATM 272 HG5 UNL 1 6.503 0.090 8.300 1.00 0.00 H HETATM 273 HG6 UNL 1 5.777 0.718 10.458 1.00 0.00 H HETATM 274 HG7 UNL 1 7.949 -0.632 9.920 1.00 0.00 H HETATM 275 HG8 UNL 1 7.549 -0.030 11.613 1.00 0.00 H HETATM 276 HG9 UNL 1 7.245 -1.772 11.099 1.00 0.00 H HETATM 277 HH0 UNL 1 3.839 -0.874 10.598 1.00 0.00 H HETATM 278 HH1 UNL 1 5.017 -2.154 11.203 1.00 0.00 H HETATM 279 HH2 UNL 1 4.789 -0.604 12.075 1.00 0.00 H CONECT 1 2 108 109 110CONECT 2 3 111 112CONECT 3 4 113 114CONECT 4 5 115 116CONECT 5 6 117 118CONECT 6 7 119 120CONECT 7 8 121 122CONECT 8 9 123 124CONECT 9 10 125 126CONECT 10 11 127 128CONECT 11 12 129 130CONECT 12 13 131 132CONECT 13 14 133 134CONECT 14 15 135 136CONECT 15 16 137 138CONECT 16 17 139 140CONECT 17 18 141 142CONECT 18 19 143 144CONECT 19 20 145 146CONECT 20 21 147 148CONECT 21 22 149 150CONECT 22 23 23 24CONECT 24 25CONECT 25 26 151 152CONECT 26 27 82 153CONECT 27 28 154 155CONECT 28 29CONECT 29 30 30 31 32CONECT 31 156CONECT 32 33CONECT 33 34 157 158CONECT 34 35 36 159CONECT 35 160CONECT 36 37 161 162CONECT 37 38CONECT 38 39 39 40 41CONECT 40 163CONECT 41 42CONECT 42 43 164 165CONECT 43 44 62 166CONECT 44 45 167 168CONECT 45 46CONECT 46 47 47 48CONECT 48 49 169 170CONECT 49 50 171 172CONECT 50 51 173 174CONECT 51 52 175 176CONECT 52 53 177 178CONECT 53 54 179 180CONECT 54 55 181 182CONECT 55 56 183 184CONECT 56 57 185 186CONECT 57 58 187 188CONECT 58 59 60 189CONECT 59 190 191 192CONECT 60 61 193 194CONECT 61 195 196 197CONECT 62 63CONECT 63 64 64 65CONECT 65 66 198 199CONECT 66 67 200 201CONECT 67 68 202 203CONECT 68 69 204 205CONECT 69 70 206 207CONECT 70 71 208 209CONECT 71 72 210 211CONECT 72 73 212 213CONECT 73 74 214 215CONECT 74 75 216 217CONECT 75 76 218 219CONECT 76 77 220 221CONECT 77 78 222 223CONECT 78 79 224 225CONECT 79 80 226 227CONECT 80 81 228 229CONECT 81 230 231 232CONECT 82 83CONECT 83 84 84 85CONECT 85 86 233 234CONECT 86 87 235 236CONECT 87 88 237 238CONECT 88 89 239 240CONECT 89 90 241 242CONECT 90 91 243 244CONECT 91 92 245 246CONECT 92 93 247 248CONECT 93 94 249 250CONECT 94 95 251 252CONECT 95 96 253 254CONECT 96 97 255 256CONECT 97 98 257 258CONECT 98 99 259 260CONECT 99 100 261 262CONECT 100 101 263 264CONECT 101 102 265 266CONECT 102 103 267 268CONECT 103 104 269 270CONECT 104 105 271 272CONECT 105 106 107 273CONECT 106 274 275 276CONECT 107 277 278 279END

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SMILES for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

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

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INCHI for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

InChI=1S/C88H172O17P2/c1-7-10-12-14-16-18-20-22-24-25-26-30-34-37-41-45-52-58-64-70-85(90)98-76-83(104-87(92)73-67-61-55-47-43-39-35-31-28-27-29-33-36-40-44-50-56-62-68-80(4)5)78-102-106(94,95)100-74-82(89)75-101-107(96,97)103-79-84(77-99-86(91)71-65-59-53-49-48-51-57-63-69-81(6)9-3)105-88(93)72-66-60-54-46-42-38-32-23-21-19-17-15-13-11-8-2/h80-84,89H,7-79H2,1-6H3,(H,94,95)(H,96,97)/t81?,82-,83-,84-/m1/s1

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Structure for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

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3D Structure for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

View in JSmolView Stereo Labels

Synonyms

Value	Source
[(2R)-3-({[(2R)-3-(docosanoyloxy)-2-[(22-methyltricosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphinate	HMDB

Chemical FormulaC₈₈H₁₇₂O₁₇P₂Average Molecular Weight1564.275Monoisotopic Molecular Weight1563.206978074IUPAC Name[(2R)-3-({[(2R)-3-(docosanoyloxy)-2-[(22-methyltricosanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphinic acidTraditional Name(2R)-3-{[(2R)-3-(docosanoyloxy)-2-[(22-methyltricosanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-3-[(12-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy)phosphinic acidCAS Registry NumberNot AvailableSMILES

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

InChI Identifier

InChI=1S/C88H172O17P2/c1-7-10-12-14-16-18-20-22-24-25-26-30-34-37-41-45-52-58-64-70-85(90)98-76-83(104-87(92)73-67-61-55-47-43-39-35-31-28-27-29-33-36-40-44-50-56-62-68-80(4)5)78-102-106(94,95)100-74-82(89)75-101-107(96,97)103-79-84(77-99-86(91)71-65-59-53-49-48-51-57-63-69-81(6)9-3)105-88(93)72-66-60-54-46-42-38-32-23-21-19-17-15-13-11-8-2/h80-84,89H,7-79H2,1-6H3,(H,94,95)(H,96,97)/t81?,82-,83-,84-/m1/s1

InChI KeyGWKMARCKWIHUPN-PJRVDYBUSA-NChemical TaxonomyDescription Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains.KingdomOrganic compounds Super ClassLipids and lipid-like molecules ClassGlycerophospholipids Sub ClassGlycerophosphoglycerophosphoglycerols Direct Parent Cardiolipins Alternative Parents

Substituents

Cardiolipin
Tetracarboxylic acid or derivatives
Dialkyl phosphate
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular FrameworkAliphatic acyclic compoundsExternal DescriptorsNot AvailableOntologyPhysiological effect

Health effect

Diabetic heart disease&nbsp(PMID: 17487985)
Aging&nbsp(PMID: 1629722)
Non-alcoholic fatty liver disease&nbsp(PMID: 17900521)
Barth syndrome&nbsp(PMID: 17082194)
Tangier disease&nbsp(PMID: 11111099)

Disposition

Biological location

Inner mitochondrial membrane&nbsp(PMID: 31315173)

Process

Naturally occurring process

Apoptosis&nbsp(PMID: 19368971)

Apoptosis&nbsp(PMID: 19368971)

Proton trap for oxidative phosphorylation&nbsp(PMID: 12297275)

Role

Biological role

Stabilizing cytochrome oxidase&nbsp(PMID: 10413476)
Proton trap for oxidative phosphorylation&nbsp(PMID: 12297275)
Stabilizing mitochondrial structure&nbsp(PMID: 10413476;)

Apoptosis&nbsp(PMID: 19368971)

Cholesterol translocation&nbsp(PMID: 11111099)

Physical PropertiesStateNot AvailableExperimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic PropertiesNot AvailablePredicted Molecular Properties

Property	Value	Source
logP	8.95	ALOGPS
logP	30.07	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	236.95 Å²	ChemAxon
Rotatable Bond Count	91	ChemAxon
Refractivity	439.01 m³·mol⁻¹	ChemAxon
Polarizability	195.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	385.596	30932474
DeepCCS	[M-H]-	383.414	30932474
DeepCCS	[M-2H]-	416.65	30932474
DeepCCS	[M+Na]+	391.509	30932474

Not Available

Showing metabocard for CL(a-15:0/18:0/22:0/i-24:0) (HMDB0234402) (2024)

MOL for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

3D MOL for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

3D SDF for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

3D-SDF for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

PDB for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

3D PDB for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

SMILES for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

INCHI for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

Structure for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

3D Structure for HMDB0234402 (CL(a-15:0/18:0/22:0/i-24:0))

References