Showing metabocard for CL(i-15:0/18:0/20:0/a-21:0) (HMDB0236651) (2024)

Record InformationVersion5.0StatusPredictedCreation Date2017-10-17 04:30:52 UTCUpdate Date2022-11-30 19:52:09 UTCHMDB IDHMDB0236651Secondary Accession NumbersNoneMetabolite IdentificationCommon NameCL(i-15:0/18:0/20:0/a-21:0)DescriptionCL(i-15:0/18:0/20:0/a-21:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(i-15:0/18:0/20:0/a-21:0) contains one chain of 13-methyltetradecanoic acid at the C1 position, one chain of octadecanoic acid at the C2 position, one chain of eicosanoic acid at the C3 position, one chain of 18-methyleicosanoic 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(i-15:0/18:0/20:0/a-21:0) (HMDB0236651) (1)

MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0236651 (CL(i-15:0/18:0/20:0/a-21:0))

1'-[1-13-methyltetradecanoyl,2-octadecanoyl-sn-glycero-3-phospho],3'-[1-eicosanoyl,2-18-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-15:0/18:0/20:0/a-21:0) Mrv1652310171706302D 105104 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 13.7782 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7782 -4.4497 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 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 9.5774 -10.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8632 -10.6710 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 84 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 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0 0 0 0104105 1 0 0 0 0M END

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3D MOL for HMDB0236651 (CL(i-15:0/18:0/20:0/a-21:0))

HMDB0236651 RDKit 3DCL(i-15:0/18:0/20:0/a-21:0)264263 0 0 0 0 0 0 0 0999 V2000 -2.9877 -1.7386 4.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 -1.8164 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -0.5482 5.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -0.1063 3.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 1.1422 3.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 1.7494 2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 2.9852 2.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 3.8513 1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 4.4784 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 5.5162 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 6.1278 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 5.1197 -2.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 5.9017 -3.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 4.9249 -4.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 5.5650 -5.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 4.8418 -7.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 4.7568 -7.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 4.0610 -6.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 2.5943 -6.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 1.9409 -6.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.4185 -7.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 1.7620 -4.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 1.0634 -4.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 0.8446 -3.5037 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0555 0.0395 -2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 0.7023 -2.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -0.1055 -1.2893 P 0 0 0 0 0 5 0 0 0 0 0 0 4.6293 0.6215 -1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -1.6950 -1.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -0.2365 0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -1.3025 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 -1.4870 2.4011 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7598 -2.6900 2.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 -0.4205 3.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 -0.8275 4.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 0.1529 5.8663 P 0 0 0 0 0 5 0 0 0 0 0 0 5.3485 0.0643 6.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 -0.5622 7.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 1.7492 5.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 2.3956 6.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 3.9237 6.7546 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1807 4.4483 5.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 3.7251 4.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 4.2264 4.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 5.2948 4.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 3.6968 3.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4847 2.5509 3.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4147 2.1028 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2678 0.9472 2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5471 -0.3082 3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2048 -1.2653 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6311 -0.8919 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -0.2686 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9324 0.1127 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 -1.0333 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 -2.0860 -2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -3.2422 -3.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -2.7648 -4.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.9037 -2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 3.7985 6.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 4.1286 7.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 4.5804 8.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 4.1112 7.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 3.7072 6.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 4.5058 5.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 3.7902 4.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 4.4071 2.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1373 3.5699 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 2.1896 1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7823 1.3214 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 0.0297 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 -1.0897 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9712 -1.5855 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6772 -2.7758 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7030 -3.3184 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3774 -4.5035 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3293 -5.2328 2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4937 -4.4856 2.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2453 -3.3104 3.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 0.1072 -3.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 0.6168 -3.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 1.7663 -3.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5328 -0.1445 -3.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 0.4332 -3.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9155 -0.5390 -3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2249 -0.2073 -3.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4376 -0.9158 -3.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4941 -2.3854 -3.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7545 -3.0305 -4.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8291 -4.5306 -4.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1060 -5.2124 -3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 -4.9080 -3.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 -5.6421 -2.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 -5.2900 -2.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 -5.9945 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 -5.7687 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 -6.5248 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -6.3568 2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 -7.0969 2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 -6.5378 2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -6.9320 4.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -7.6298 5.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 -0.8479 4.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -1.7162 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 -2.6798 4.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -2.6946 4.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 -2.1131 6.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -0.7300 5.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 0.2435 5.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 -0.9542 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 0.1399 3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 0.8972 4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 1.9418 4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 0.9883 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 2.0829 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 3.6190 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 2.7382 3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 3.3229 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 4.7440 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 3.7646 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 5.0678 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 5.0020 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 6.2803 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 6.5283 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 7.0208 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 4.6671 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 4.3297 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 6.8050 -3.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 6.1419 -3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 4.0862 -4.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 4.4403 -4.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 6.6153 -5.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 5.7785 -5.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 3.8147 -7.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 5.3576 -7.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 5.8368 -7.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 4.2952 -8.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 4.5388 -5.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 4.2557 -7.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 2.1228 -7.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5085 2.3203 -5.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.6696 -5.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 0.0922 -5.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 1.8053 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.1091 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 -0.9728 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -2.1151 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 -2.2304 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 -1.2948 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -1.7068 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -3.3952 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 -0.4423 3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 0.5411 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -0.8517 7.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 2.4203 7.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 1.9988 7.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 4.2907 7.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 5.5210 5.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 4.4423 6.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2637 4.4581 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 3.3459 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0876 2.9207 4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7962 1.7493 3.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 1.7473 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0661 2.9005 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7529 1.2689 3.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1269 0.8016 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1193 -0.9156 4.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5769 -0.0901 3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 -1.9724 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 -2.0707 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 -0.2353 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1891 -1.7920 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 0.6011 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4113 -1.0338 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7806 0.5418 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 0.9765 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -1.4496 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8349 -0.6161 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0227 -1.6661 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8311 -2.4697 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3883 -3.9757 -3.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2749 -3.4113 -5.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 -1.7293 -4.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 -2.7903 -4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3703 -4.9257 -2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 -3.2592 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 -3.9636 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9857 5.1974 7.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 3.5942 8.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6346 3.7901 6.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 2.5961 6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 4.8235 4.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 5.4687 5.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7063 3.7298 4.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 2.7241 4.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 5.3835 3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 4.6046 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 4.0753 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0994 3.5761 2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 2.1877 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 1.6714 2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5537 1.2513 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2147 1.8046 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3887 0.2826 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 -0.2480 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4132 -0.9306 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2371 -1.9677 0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4907 -2.0067 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7395 -0.8485 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2213 -2.3539 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 -3.5755 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3898 -2.4597 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1710 -3.5537 2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5777 -5.2239 0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8872 -4.2119 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7264 -6.1443 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7912 -5.6612 2.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1682 -5.2081 3.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1101 -4.1641 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2530 -3.3549 3.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0295 -3.3333 4.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4968 -2.3864 2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -1.2125 -3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 -0.2077 -4.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 0.5576 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 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3D SDF for HMDB0236651 (CL(i-15:0/18:0/20:0/a-21:0))

1'-[1-13-methyltetradecanoyl,2-octadecanoyl-sn-glycero-3-phospho],3'-[1-eicosanoyl,2-18-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-15:0/18:0/20:0/a-21:0) Mrv1652310171706302D 105104 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 13.7782 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7782 -4.4497 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 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 9.5774 -10.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8632 -10.6710 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 84 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 41 42 1 0 0 0 0 41 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 84 85 2 0 0 0 0 84 86 1 0 0 0 0 86 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 0102104 1 0 0 0 0104105 1 0 0 0 0M END> <DATABASE_ID>HMDB0236651> <DATABASE_NAME>hmdb> <SMILES>[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC> <INCHI_IDENTIFIER>InChI=1S/C83H162O17P2/c1-7-10-12-14-16-18-20-22-24-25-27-31-35-41-47-53-59-65-80(85)93-71-78(99-83(88)68-62-56-50-43-37-33-29-28-30-34-40-46-52-58-64-76(6)9-3)73-97-101(89,90)95-69-77(84)70-96-102(91,92)98-74-79(72-94-81(86)66-60-54-48-44-38-39-45-51-57-63-75(4)5)100-82(87)67-61-55-49-42-36-32-26-23-21-19-17-15-13-11-8-2/h75-79,84H,7-74H2,1-6H3,(H,89,90)(H,91,92)/t76?,77-,78-,79-/m1/s1> <INCHI_KEY>IMKUVRIIURLKAX-OBZYMXQKSA-N> <FORMULA>C83H162O17P2> <MOLECULAR_WEIGHT>1494.14> <EXACT_MASS>1493.128727752> <JCHEM_ACCEPTOR_COUNT>9> <JCHEM_ATOM_COUNT>264> <JCHEM_AVERAGE_POLARIZABILITY>184.52256724975499> <JCHEM_BIOAVAILABILITY>0> <JCHEM_DONOR_COUNT>3> <JCHEM_FORMAL_CHARGE>0> <JCHEM_GHOSE_FILTER>0> <JCHEM_IUPAC>[(2R)-2-hydroxy-3-({hydroxy[(2R)-3-(icosanoyloxy)-2-[(18-methylicosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(13-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphinic acid> <ALOGPS_LOGP>8.90> <JCHEM_LOGP>27.843704574000004> <ALOGPS_LOGS>-7.44> <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>416.0069> <JCHEM_ROTATABLE_BOND_COUNT>86> <JCHEM_RULE_OF_FIVE>0> <ALOGPS_SOLUBILITY>5.42e-05 g/l> <JCHEM_TRADITIONAL_IUPAC>(2R)-2-hydroxy-3-{[hydroxy((2R)-3-(icosanoyloxy)-2-[(18-methylicosanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-3-[(13-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy)phosphinic acid> <JCHEM_VEBER_RULE>0$$$$

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See Also
Showing metabocard for CL(i-12:0/18:0/18:2(9Z,11Z)/a-21:0) (HMDB0210713)Humberto Zaragoza Background Report, Location & Phone NumberShowing metabocard for CL(a-15:0/18:0/22:0/i-24:0) (HMDB0234402)Showing metabocard for CL(a-15:0/18:0/21:0/i-22:0) (HMDB0234375)

3D-SDF for HMDB0236651 (CL(i-15:0/18:0/20:0/a-21:0))

HMDB0236651 RDKit 3DCL(i-15:0/18:0/20:0/a-21:0)264263 0 0 0 0 0 0 0 0999 V2000 -2.9877 -1.7386 4.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 -1.8164 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -0.5482 5.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 -0.1063 3.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 1.1422 3.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 1.7494 2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 2.9852 2.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 3.8513 1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 4.4784 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 5.5162 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 6.1278 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 5.1197 -2.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 5.9017 -3.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 4.9249 -4.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9776 5.5650 -5.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 4.8418 -7.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 4.7568 -7.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 4.0610 -6.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 2.5943 -6.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4634 1.9409 -6.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.4185 -7.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 1.7620 -4.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 1.0634 -4.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 0.8446 -3.5037 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0555 0.0395 -2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 0.7023 -2.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -0.1055 -1.2893 P 0 0 0 0 0 5 0 0 0 0 0 0 4.6293 0.6215 -1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 -1.6950 -1.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -0.2365 0.3197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 -1.3025 0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1072 -1.4870 2.4011 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7598 -2.6900 2.8325 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 -0.4205 3.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 -0.8275 4.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 0.1529 5.8663 P 0 0 0 0 0 5 0 0 0 0 0 0 5.3485 0.0643 6.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 -0.5622 7.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 1.7492 5.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 2.3956 6.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1115 3.9237 6.7546 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1807 4.4483 5.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 3.7251 4.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 4.2264 4.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 5.2948 4.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 3.6968 3.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4847 2.5509 3.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4147 2.1028 2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2678 0.9472 2.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5471 -0.3082 3.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2048 -1.2653 2.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6311 -0.8919 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5981 -0.2686 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9324 0.1127 -1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2858 -1.0333 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2793 -2.0860 -2.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -3.2422 -3.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -2.7648 -4.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 -3.9037 -2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7678 3.7985 6.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 4.1286 7.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 4.5804 8.4563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 4.1112 7.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5797 3.7072 6.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 4.5058 5.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7396 3.7902 4.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 4.4071 2.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1373 3.5699 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6616 2.1896 1.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7823 1.3214 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 0.0297 0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 -1.0897 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9712 -1.5855 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6772 -2.7758 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7030 -3.3184 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3774 -4.5035 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3293 -5.2328 2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4937 -4.4856 2.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2453 -3.3104 3.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0675 0.1072 -3.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 0.6168 -3.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 1.7663 -3.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5328 -0.1445 -3.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 0.4332 -3.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9155 -0.5390 -3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2249 -0.2073 -3.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4376 -0.9158 -3.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4941 -2.3854 -3.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7545 -3.0305 -4.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8291 -4.5306 -4.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1060 -5.2124 -3.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 -4.9080 -3.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 -5.6421 -2.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 -5.2900 -2.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 -5.9945 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 -5.7687 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9944 -6.5248 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 -6.3568 2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2763 -7.0969 2.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0971 -6.5378 2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -6.9320 4.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 -7.6298 5.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 -0.8479 4.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -1.7162 3.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 -2.6798 4.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -2.6946 4.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 -2.1131 6.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -0.7300 5.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 0.2435 5.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 -0.9542 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 0.1399 3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 0.8972 4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 1.9418 4.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 0.9883 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2549 2.0829 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 3.6190 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 2.7382 3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 3.3229 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 4.7440 2.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 3.7646 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 5.0678 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 5.0020 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6455 6.2803 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 6.5283 -0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4593 7.0208 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 4.6671 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 4.3297 -2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 6.8050 -3.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 6.1419 -3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 4.0862 -4.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3522 4.4403 -4.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 6.6153 -5.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 5.7785 -5.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 3.8147 -7.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6681 5.3576 -7.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 5.8368 -7.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 4.2952 -8.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 4.5388 -5.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 4.2557 -7.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0601 2.1228 -7.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5085 2.3203 -5.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.6696 -5.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 0.0922 -5.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 1.8053 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.1091 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 -0.9728 -2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -2.1151 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1454 -2.2304 0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 -1.2948 0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 -1.7068 2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -3.3952 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7607 -0.4423 3.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2197 0.5411 3.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 -0.8517 7.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 2.4203 7.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 1.9988 7.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 4.2907 7.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 5.5210 5.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 4.4423 6.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2637 4.4581 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 3.3459 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0876 2.9207 4.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7962 1.7493 3.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7749 1.7473 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0661 2.9005 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7529 1.2689 3.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1269 0.8016 2.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1193 -0.9156 4.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5769 -0.0901 3.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 -1.9724 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 -2.0707 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 -0.2353 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1891 -1.7920 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1210 0.6011 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4113 -1.0338 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7806 0.5418 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 0.9765 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4322 -1.4496 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8349 -0.6161 -3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0227 -1.6661 -3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8311 -2.4697 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3883 -3.9757 -3.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2749 -3.4113 -5.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2913 -1.7293 -4.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8351 -2.7903 -4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 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PDB for HMDB0236651 (CL(i-15:0/18:0/20:0/a-21:0))

HEADER PROTEIN 17-OCT-17 NONETITLE NULL COMPND MOLECULE: 1'-[1-13-methyltetradecanoyl,2-octadecanoyl-sn-glySOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-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 25.719 -9.846 0.000 0.00 0.00 C+0HETATM 43 C UNK 0 25.719 -8.306 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 41.872 -20.688 0.000 0.00 0.00 C+0HETATM 85 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0HETATM 86 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0HETATM 87 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0HETATM 88 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0HETATM 89 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0HETATM 90 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0HETATM 91 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0HETATM 92 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0HETATM 93 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0HETATM 94 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0HETATM 95 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0HETATM 96 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0HETATM 97 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0HETATM 98 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0HETATM 99 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0HETATM 100 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0HETATM 101 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0HETATM 102 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0HETATM 103 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0HETATM 104 C UNK 0 17.878 -19.148 0.000 0.00 0.00 C+0HETATM 105 C UNK 0 16.545 -19.919 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 84 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 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 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 CONECT 84 23 85 86 CONECT 85 84 CONECT 86 84 87 CONECT 87 86 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 102 101 103 104 CONECT 103 102 CONECT 104 102 105 CONECT 105 104 MASTER 0 0 0 0 0 0 0 0 105 0 208 0END

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3D PDB for HMDB0236651 (CL(i-15:0/18:0/20:0/a-21:0))

COMPND HMDB0236651HETATM 1 C1 UNL 1 -2.988 -1.739 4.593 1.00 0.00 C HETATM 2 C2 UNL 1 -1.620 -1.816 5.214 1.00 0.00 C HETATM 3 C3 UNL 1 -0.848 -0.548 5.108 1.00 0.00 C HETATM 4 C4 UNL 1 -0.570 -0.106 3.659 1.00 0.00 C HETATM 5 C5 UNL 1 0.217 1.142 3.744 1.00 0.00 C HETATM 6 C6 UNL 1 0.670 1.749 2.406 1.00 0.00 C HETATM 7 C7 UNL 1 1.402 2.985 2.838 1.00 0.00 C HETATM 8 C8 UNL 1 2.113 3.851 1.937 1.00 0.00 C HETATM 9 C9 UNL 1 1.427 4.478 0.761 1.00 0.00 C HETATM 10 C10 UNL 1 2.396 5.516 0.161 1.00 0.00 C HETATM 11 C11 UNL 1 1.854 6.128 -1.070 1.00 0.00 C HETATM 12 C12 UNL 1 1.785 5.120 -2.201 1.00 0.00 C HETATM 13 C13 UNL 1 1.262 5.902 -3.413 1.00 0.00 C HETATM 14 C14 UNL 1 1.409 4.925 -4.588 1.00 0.00 C HETATM 15 C15 UNL 1 0.978 5.565 -5.845 1.00 0.00 C HETATM 16 C16 UNL 1 1.261 4.842 -7.119 1.00 0.00 C HETATM 17 C17 UNL 1 2.671 4.757 -7.521 1.00 0.00 C HETATM 18 C18 UNL 1 3.676 4.061 -6.742 1.00 0.00 C HETATM 19 C19 UNL 1 3.645 2.594 -6.625 1.00 0.00 C HETATM 20 C20 UNL 1 2.463 1.941 -6.195 1.00 0.00 C HETATM 21 O1 UNL 1 1.732 1.418 -7.150 1.00 0.00 O HETATM 22 O2 UNL 1 1.948 1.762 -4.890 1.00 0.00 O HETATM 23 C21 UNL 1 0.755 1.063 -4.859 1.00 0.00 C HETATM 24 C22 UNL 1 0.163 0.845 -3.504 1.00 0.00 C HETATM 25 C23 UNL 1 1.056 0.039 -2.578 1.00 0.00 C HETATM 26 O3 UNL 1 2.208 0.702 -2.265 1.00 0.00 O HETATM 27 P1 UNL 1 3.301 -0.106 -1.289 1.00 0.00 P HETATM 28 O4 UNL 1 4.629 0.622 -1.445 1.00 0.00 O HETATM 29 O5 UNL 1 3.443 -1.695 -1.905 1.00 0.00 O HETATM 30 O6 UNL 1 2.889 -0.236 0.320 1.00 0.00 O HETATM 31 C24 UNL 1 3.456 -1.302 0.960 1.00 0.00 C HETATM 32 C25 UNL 1 3.107 -1.487 2.401 1.00 0.00 C HETATM 33 O7 UNL 1 3.760 -2.690 2.832 1.00 0.00 O HETATM 34 C26 UNL 1 3.654 -0.421 3.338 1.00 0.00 C HETATM 35 O8 UNL 1 3.288 -0.828 4.626 1.00 0.00 O HETATM 36 P2 UNL 1 3.817 0.153 5.866 1.00 0.00 P HETATM 37 O9 UNL 1 5.348 0.064 6.019 1.00 0.00 O HETATM 38 O10 UNL 1 3.231 -0.562 7.317 1.00 0.00 O HETATM 39 O11 UNL 1 3.327 1.749 5.773 1.00 0.00 O HETATM 40 C27 UNL 1 3.538 2.396 6.961 1.00 0.00 C HETATM 41 C28 UNL 1 3.112 3.924 6.755 1.00 0.00 C HETATM 42 C29 UNL 1 4.181 4.448 5.989 1.00 0.00 C HETATM 43 O12 UNL 1 4.655 3.725 4.826 1.00 0.00 O HETATM 44 C30 UNL 1 5.821 4.226 4.232 1.00 0.00 C HETATM 45 O13 UNL 1 6.278 5.295 4.799 1.00 0.00 O HETATM 46 C31 UNL 1 6.568 3.697 3.092 1.00 0.00 C HETATM 47 C32 UNL 1 7.485 2.551 3.570 1.00 0.00 C HETATM 48 C33 UNL 1 8.415 2.103 2.440 1.00 0.00 C HETATM 49 C34 UNL 1 9.268 0.947 2.961 1.00 0.00 C HETATM 50 C35 UNL 1 8.547 -0.308 3.192 1.00 0.00 C HETATM 51 C36 UNL 1 8.205 -1.265 2.143 1.00 0.00 C HETATM 52 C37 UNL 1 7.631 -0.892 0.844 1.00 0.00 C HETATM 53 C38 UNL 1 8.598 -0.269 -0.123 1.00 0.00 C HETATM 54 C39 UNL 1 7.932 0.113 -1.422 1.00 0.00 C HETATM 55 C40 UNL 1 7.286 -1.033 -2.138 1.00 0.00 C HETATM 56 C41 UNL 1 8.279 -2.086 -2.506 1.00 0.00 C HETATM 57 C42 UNL 1 7.607 -3.242 -3.244 1.00 0.00 C HETATM 58 C43 UNL 1 6.953 -2.765 -4.502 1.00 0.00 C HETATM 59 C44 UNL 1 6.582 -3.904 -2.345 1.00 0.00 C HETATM 60 O14 UNL 1 1.768 3.799 6.451 1.00 0.00 O HETATM 61 C45 UNL 1 0.766 4.129 7.347 1.00 0.00 C HETATM 62 O15 UNL 1 1.341 4.580 8.456 1.00 0.00 O HETATM 63 C46 UNL 1 -0.652 4.111 7.405 1.00 0.00 C HETATM 64 C47 UNL 1 -1.580 3.707 6.377 1.00 0.00 C HETATM 65 C48 UNL 1 -1.706 4.506 5.101 1.00 0.00 C HETATM 66 C49 UNL 1 -2.740 3.790 4.254 1.00 0.00 C HETATM 67 C50 UNL 1 -3.071 4.407 2.952 1.00 0.00 C HETATM 68 C51 UNL 1 -4.137 3.570 2.221 1.00 0.00 C HETATM 69 C52 UNL 1 -3.662 2.190 1.881 1.00 0.00 C HETATM 70 C53 UNL 1 -4.782 1.321 1.255 1.00 0.00 C HETATM 71 C54 UNL 1 -4.113 0.030 0.935 1.00 0.00 C HETATM 72 C55 UNL 1 -4.929 -1.090 0.432 1.00 0.00 C HETATM 73 C56 UNL 1 -5.971 -1.585 1.412 1.00 0.00 C HETATM 74 C57 UNL 1 -6.677 -2.776 0.742 1.00 0.00 C HETATM 75 C58 UNL 1 -7.703 -3.318 1.784 1.00 0.00 C HETATM 76 C59 UNL 1 -8.377 -4.503 1.162 1.00 0.00 C HETATM 77 C60 UNL 1 -9.329 -5.233 2.036 1.00 0.00 C HETATM 78 C61 UNL 1 -10.494 -4.486 2.531 1.00 0.00 C HETATM 79 C62 UNL 1 -10.245 -3.310 3.426 1.00 0.00 C HETATM 80 O16 UNL 1 -1.068 0.107 -3.759 1.00 0.00 O HETATM 81 C63 UNL 1 -2.315 0.617 -3.520 1.00 0.00 C HETATM 82 O17 UNL 1 -2.413 1.766 -3.024 1.00 0.00 O HETATM 83 C64 UNL 1 -3.533 -0.145 -3.834 1.00 0.00 C HETATM 84 C65 UNL 1 -4.810 0.433 -3.299 1.00 0.00 C HETATM 85 C66 UNL 1 -5.916 -0.539 -3.823 1.00 0.00 C HETATM 86 C67 UNL 1 -7.225 -0.207 -3.218 1.00 0.00 C HETATM 87 C68 UNL 1 -8.438 -0.916 -3.649 1.00 0.00 C HETATM 88 C69 UNL 1 -8.494 -2.385 -3.706 1.00 0.00 C HETATM 89 C70 UNL 1 -7.754 -3.031 -4.835 1.00 0.00 C HETATM 90 C71 UNL 1 -7.829 -4.531 -4.872 1.00 0.00 C HETATM 91 C72 UNL 1 -7.106 -5.212 -3.731 1.00 0.00 C HETATM 92 C73 UNL 1 -5.642 -4.908 -3.780 1.00 0.00 C HETATM 93 C74 UNL 1 -4.894 -5.642 -2.692 1.00 0.00 C HETATM 94 C75 UNL 1 -3.423 -5.290 -2.775 1.00 0.00 C HETATM 95 C76 UNL 1 -2.601 -5.994 -1.785 1.00 0.00 C HETATM 96 C77 UNL 1 -2.960 -5.769 -0.343 1.00 0.00 C HETATM 97 C78 UNL 1 -1.994 -6.525 0.561 1.00 0.00 C HETATM 98 C79 UNL 1 -2.313 -6.357 2.026 1.00 0.00 C HETATM 99 C80 UNL 1 -1.276 -7.097 2.870 1.00 0.00 C HETATM 100 C81 UNL 1 0.097 -6.538 2.615 1.00 0.00 C HETATM 101 C82 UNL 1 -1.638 -6.932 4.310 1.00 0.00 C HETATM 102 C83 UNL 1 -0.653 -7.630 5.230 1.00 0.00 C HETATM 103 H1 UNL 1 -3.541 -0.848 4.965 1.00 0.00 H HETATM 104 H2 UNL 1 -2.915 -1.716 3.492 1.00 0.00 H HETATM 105 H3 UNL 1 -3.564 -2.680 4.847 1.00 0.00 H HETATM 106 H4 UNL 1 -1.050 -2.695 4.782 1.00 0.00 H HETATM 107 H5 UNL 1 -1.766 -2.113 6.288 1.00 0.00 H HETATM 108 H6 UNL 1 0.153 -0.730 5.600 1.00 0.00 H HETATM 109 H7 UNL 1 -1.334 0.243 5.685 1.00 0.00 H HETATM 110 H8 UNL 1 -0.103 -0.954 3.174 1.00 0.00 H HETATM 111 H9 UNL 1 -1.583 0.140 3.251 1.00 0.00 H HETATM 112 H10 UNL 1 1.148 0.897 4.330 1.00 0.00 H HETATM 113 H11 UNL 1 -0.258 1.942 4.297 1.00 0.00 H HETATM 114 H12 UNL 1 1.221 0.988 1.898 1.00 0.00 H HETATM 115 H13 UNL 1 -0.255 2.083 1.885 1.00 0.00 H HETATM 116 H14 UNL 1 0.561 3.619 3.324 1.00 0.00 H HETATM 117 H15 UNL 1 2.016 2.738 3.779 1.00 0.00 H HETATM 118 H16 UNL 1 3.061 3.323 1.597 1.00 0.00 H HETATM 119 H17 UNL 1 2.499 4.744 2.551 1.00 0.00 H HETATM 120 H18 UNL 1 1.187 3.765 -0.055 1.00 0.00 H HETATM 121 H19 UNL 1 0.541 5.068 1.066 1.00 0.00 H HETATM 122 H20 UNL 1 3.366 5.002 -0.048 1.00 0.00 H HETATM 123 H21 UNL 1 2.645 6.280 0.950 1.00 0.00 H HETATM 124 H22 UNL 1 0.814 6.528 -0.954 1.00 0.00 H HETATM 125 H23 UNL 1 2.459 7.021 -1.378 1.00 0.00 H HETATM 126 H24 UNL 1 2.746 4.667 -2.454 1.00 0.00 H HETATM 127 H25 UNL 1 1.060 4.330 -2.007 1.00 0.00 H HETATM 128 H26 UNL 1 1.862 6.805 -3.539 1.00 0.00 H HETATM 129 H27 UNL 1 0.204 6.142 -3.271 1.00 0.00 H HETATM 130 H28 UNL 1 0.653 4.086 -4.349 1.00 0.00 H HETATM 131 H29 UNL 1 2.352 4.440 -4.598 1.00 0.00 H HETATM 132 H30 UNL 1 1.423 6.615 -5.908 1.00 0.00 H HETATM 133 H31 UNL 1 -0.144 5.779 -5.789 1.00 0.00 H HETATM 134 H32 UNL 1 0.816 3.815 -7.050 1.00 0.00 H HETATM 135 H33 UNL 1 0.668 5.358 -7.951 1.00 0.00 H HETATM 136 H34 UNL 1 3.017 5.837 -7.767 1.00 0.00 H HETATM 137 H35 UNL 1 2.663 4.295 -8.583 1.00 0.00 H HETATM 138 H36 UNL 1 4.010 4.539 -5.793 1.00 0.00 H HETATM 139 H37 UNL 1 4.694 4.256 -7.356 1.00 0.00 H HETATM 140 H38 UNL 1 4.060 2.123 -7.598 1.00 0.00 H HETATM 141 H39 UNL 1 4.508 2.320 -5.906 1.00 0.00 H HETATM 142 H40 UNL 1 0.000 1.670 -5.429 1.00 0.00 H HETATM 143 H41 UNL 1 0.792 0.092 -5.416 1.00 0.00 H HETATM 144 H42 UNL 1 -0.148 1.805 -3.084 1.00 0.00 H HETATM 145 H43 UNL 1 0.453 -0.109 -1.651 1.00 0.00 H HETATM 146 H44 UNL 1 1.217 -0.973 -2.987 1.00 0.00 H HETATM 147 H45 UNL 1 2.565 -2.115 -1.934 1.00 0.00 H HETATM 148 H46 UNL 1 3.145 -2.230 0.383 1.00 0.00 H HETATM 149 H47 UNL 1 4.588 -1.295 0.857 1.00 0.00 H HETATM 150 H48 UNL 1 2.039 -1.707 2.556 1.00 0.00 H HETATM 151 H49 UNL 1 3.381 -3.395 2.262 1.00 0.00 H HETATM 152 H50 UNL 1 4.761 -0.442 3.265 1.00 0.00 H HETATM 153 H51 UNL 1 3.220 0.541 3.082 1.00 0.00 H HETATM 154 H52 UNL 1 2.309 -0.852 7.219 1.00 0.00 H HETATM 155 H53 UNL 1 4.599 2.420 7.242 1.00 0.00 H HETATM 156 H54 UNL 1 2.879 1.999 7.730 1.00 0.00 H HETATM 157 H55 UNL 1 3.214 4.291 7.826 1.00 0.00 H HETATM 158 H56 UNL 1 4.154 5.521 5.676 1.00 0.00 H HETATM 159 H57 UNL 1 5.117 4.442 6.644 1.00 0.00 H HETATM 160 H58 UNL 1 7.264 4.458 2.689 1.00 0.00 H HETATM 161 H59 UNL 1 5.952 3.346 2.262 1.00 0.00 H HETATM 162 H60 UNL 1 8.088 2.921 4.403 1.00 0.00 H HETATM 163 H61 UNL 1 6.796 1.749 3.843 1.00 0.00 H HETATM 164 H62 UNL 1 7.775 1.747 1.645 1.00 0.00 H HETATM 165 H63 UNL 1 9.066 2.901 2.082 1.00 0.00 H HETATM 166 H64 UNL 1 9.753 1.269 3.937 1.00 0.00 H HETATM 167 H65 UNL 1 10.127 0.802 2.290 1.00 0.00 H HETATM 168 H66 UNL 1 9.119 -0.916 4.003 1.00 0.00 H HETATM 169 H67 UNL 1 7.577 -0.090 3.786 1.00 0.00 H HETATM 170 H68 UNL 1 9.092 -1.972 1.923 1.00 0.00 H HETATM 171 H69 UNL 1 7.473 -2.071 2.582 1.00 0.00 H HETATM 172 H70 UNL 1 6.721 -0.235 0.982 1.00 0.00 H HETATM 173 H71 UNL 1 7.189 -1.792 0.311 1.00 0.00 H HETATM 174 H72 UNL 1 9.121 0.601 0.252 1.00 0.00 H HETATM 175 H73 UNL 1 9.411 -1.034 -0.384 1.00 0.00 H HETATM 176 H74 UNL 1 8.781 0.542 -2.055 1.00 0.00 H HETATM 177 H75 UNL 1 7.271 0.977 -1.261 1.00 0.00 H HETATM 178 H76 UNL 1 6.432 -1.450 -1.553 1.00 0.00 H HETATM 179 H77 UNL 1 6.835 -0.616 -3.088 1.00 0.00 H HETATM 180 H78 UNL 1 9.023 -1.666 -3.216 1.00 0.00 H HETATM 181 H79 UNL 1 8.831 -2.470 -1.630 1.00 0.00 H HETATM 182 H80 UNL 1 8.388 -3.976 -3.483 1.00 0.00 H HETATM 183 H81 UNL 1 7.275 -3.411 -5.349 1.00 0.00 H HETATM 184 H82 UNL 1 7.291 -1.729 -4.736 1.00 0.00 H HETATM 185 H83 UNL 1 5.835 -2.790 -4.446 1.00 0.00 H HETATM 186 H84 UNL 1 6.370 -4.926 -2.678 1.00 0.00 H HETATM 187 H85 UNL 1 5.670 -3.259 -2.403 1.00 0.00 H HETATM 188 H86 UNL 1 6.951 -3.964 -1.307 1.00 0.00 H HETATM 189 H87 UNL 1 -0.986 5.197 7.695 1.00 0.00 H HETATM 190 H88 UNL 1 -1.033 3.594 8.382 1.00 0.00 H HETATM 191 H89 UNL 1 -2.635 3.790 6.831 1.00 0.00 H HETATM 192 H90 UNL 1 -1.565 2.596 6.141 1.00 0.00 H HETATM 193 H91 UNL 1 -0.813 4.823 4.621 1.00 0.00 H HETATM 194 H92 UNL 1 -2.233 5.469 5.431 1.00 0.00 H HETATM 195 H93 UNL 1 -3.706 3.730 4.852 1.00 0.00 H HETATM 196 H94 UNL 1 -2.448 2.724 4.148 1.00 0.00 H HETATM 197 H95 UNL 1 -3.580 5.384 3.157 1.00 0.00 H HETATM 198 H96 UNL 1 -2.233 4.605 2.283 1.00 0.00 H HETATM 199 H97 UNL 1 -4.358 4.075 1.233 1.00 0.00 H HETATM 200 H98 UNL 1 -5.099 3.576 2.755 1.00 0.00 H HETATM 201 H99 UNL 1 -2.789 2.188 1.207 1.00 0.00 H HETATM 202 HA0 UNL 1 -3.363 1.671 2.837 1.00 0.00 H HETATM 203 HA1 UNL 1 -5.554 1.251 2.042 1.00 0.00 H HETATM 204 HA2 UNL 1 -5.215 1.805 0.370 1.00 0.00 H HETATM 205 HA3 UNL 1 -3.389 0.283 0.082 1.00 0.00 H HETATM 206 HA4 UNL 1 -3.423 -0.248 1.758 1.00 0.00 H HETATM 207 HA5 UNL 1 -5.413 -0.931 -0.528 1.00 0.00 H HETATM 208 HA6 UNL 1 -4.237 -1.968 0.278 1.00 0.00 H HETATM 209 HA7 UNL 1 -5.491 -2.007 2.324 1.00 0.00 H HETATM 210 HA8 UNL 1 -6.740 -0.848 1.629 1.00 0.00 H HETATM 211 HA9 UNL 1 -7.221 -2.354 -0.118 1.00 0.00 H HETATM 212 HB0 UNL 1 -5.996 -3.576 0.468 1.00 0.00 H HETATM 213 HB1 UNL 1 -8.390 -2.460 1.991 1.00 0.00 H HETATM 214 HB2 UNL 1 -7.171 -3.554 2.708 1.00 0.00 H HETATM 215 HB3 UNL 1 -7.578 -5.224 0.796 1.00 0.00 H HETATM 216 HB4 UNL 1 -8.887 -4.212 0.201 1.00 0.00 H HETATM 217 HB5 UNL 1 -9.726 -6.144 1.465 1.00 0.00 H HETATM 218 HB6 UNL 1 -8.791 -5.661 2.948 1.00 0.00 H HETATM 219 HB7 UNL 1 -11.168 -5.208 3.086 1.00 0.00 H HETATM 220 HB8 UNL 1 -11.110 -4.164 1.633 1.00 0.00 H HETATM 221 HB9 UNL 1 -9.253 -3.355 3.904 1.00 0.00 H HETATM 222 HC0 UNL 1 -11.030 -3.333 4.272 1.00 0.00 H HETATM 223 HC1 UNL 1 -10.497 -2.386 2.894 1.00 0.00 H HETATM 224 HC2 UNL 1 -3.455 -1.213 -3.511 1.00 0.00 H HETATM 225 HC3 UNL 1 -3.652 -0.208 -4.943 1.00 0.00 H HETATM 226 HC4 UNL 1 -4.853 0.558 -2.225 1.00 0.00 H HETATM 227 HC5 UNL 1 -4.979 1.418 -3.828 1.00 0.00 H HETATM 228 HC6 UNL 1 -5.875 -0.573 -4.908 1.00 0.00 H HETATM 229 HC7 UNL 1 -5.604 -1.545 -3.399 1.00 0.00 H HETATM 230 HC8 UNL 1 -7.397 0.898 -3.459 1.00 0.00 H HETATM 231 HC9 UNL 1 -7.141 -0.183 -2.069 1.00 0.00 H HETATM 232 HD0 UNL 1 -9.335 -0.586 -3.030 1.00 0.00 H HETATM 233 HD1 UNL 1 -8.700 -0.530 -4.694 1.00 0.00 H HETATM 234 HD2 UNL 1 -8.143 -2.803 -2.713 1.00 0.00 H HETATM 235 HD3 UNL 1 -9.575 -2.690 -3.742 1.00 0.00 H HETATM 236 HD4 UNL 1 -6.708 -2.762 -4.828 1.00 0.00 H HETATM 237 HD5 UNL 1 -8.140 -2.612 -5.832 1.00 0.00 H HETATM 238 HD6 UNL 1 -8.915 -4.789 -4.853 1.00 0.00 H HETATM 239 HD7 UNL 1 -7.394 -4.832 -5.858 1.00 0.00 H HETATM 240 HD8 UNL 1 -7.493 -4.837 -2.768 1.00 0.00 H HETATM 241 HD9 UNL 1 -7.280 -6.297 -3.780 1.00 0.00 H HETATM 242 HE0 UNL 1 -5.451 -3.835 -3.620 1.00 0.00 H HETATM 243 HE1 UNL 1 -5.199 -5.245 -4.761 1.00 0.00 H HETATM 244 HE2 UNL 1 -4.994 -6.719 -2.829 1.00 0.00 H HETATM 245 HE3 UNL 1 -5.228 -5.336 -1.683 1.00 0.00 H HETATM 246 HE4 UNL 1 -3.268 -4.188 -2.702 1.00 0.00 H HETATM 247 HE5 UNL 1 -3.096 -5.595 -3.805 1.00 0.00 H HETATM 248 HE6 UNL 1 -1.518 -5.661 -1.873 1.00 0.00 H HETATM 249 HE7 UNL 1 -2.528 -7.098 -1.982 1.00 0.00 H HETATM 250 HE8 UNL 1 -3.970 -6.150 -0.178 1.00 0.00 H HETATM 251 HE9 UNL 1 -2.915 -4.703 -0.101 1.00 0.00 H HETATM 252 HF0 UNL 1 -0.952 -6.244 0.387 1.00 0.00 H HETATM 253 HF1 UNL 1 -2.077 -7.610 0.335 1.00 0.00 H HETATM 254 HF2 UNL 1 -3.281 -6.849 2.223 1.00 0.00 H HETATM 255 HF3 UNL 1 -2.266 -5.297 2.338 1.00 0.00 H HETATM 256 HF4 UNL 1 -1.338 -8.182 2.592 1.00 0.00 H HETATM 257 HF5 UNL 1 -0.025 -5.465 2.308 1.00 0.00 H HETATM 258 HF6 UNL 1 0.772 -6.546 3.482 1.00 0.00 H HETATM 259 HF7 UNL 1 0.575 -7.152 1.831 1.00 0.00 H HETATM 260 HF8 UNL 1 -2.644 -7.381 4.514 1.00 0.00 H HETATM 261 HF9 UNL 1 -1.713 -5.850 4.537 1.00 0.00 H HETATM 262 HG0 UNL 1 -0.137 -6.865 5.866 1.00 0.00 H HETATM 263 HG1 UNL 1 0.112 -8.104 4.600 1.00 0.00 H HETATM 264 HG2 UNL 1 -1.115 -8.352 5.910 1.00 0.00 H CONECT 1 2 103 104 105CONECT 2 3 106 107CONECT 3 4 108 109CONECT 4 5 110 111CONECT 5 6 112 113CONECT 6 7 114 115CONECT 7 8 116 117CONECT 8 9 118 119CONECT 9 10 120 121CONECT 10 11 122 123CONECT 11 12 124 125CONECT 12 13 126 127CONECT 13 14 128 129CONECT 14 15 130 131CONECT 15 16 132 133CONECT 16 17 134 135CONECT 17 18 136 137CONECT 18 19 138 139CONECT 19 20 140 141CONECT 20 21 21 22CONECT 22 23CONECT 23 24 142 143CONECT 24 25 80 144CONECT 25 26 145 146CONECT 26 27CONECT 27 28 28 29 30CONECT 29 147CONECT 30 31CONECT 31 32 148 149CONECT 32 33 34 150CONECT 33 151CONECT 34 35 152 153CONECT 35 36CONECT 36 37 37 38 39CONECT 38 154CONECT 39 40CONECT 40 41 155 156CONECT 41 42 60 157CONECT 42 43 158 159CONECT 43 44CONECT 44 45 45 46CONECT 46 47 160 161CONECT 47 48 162 163CONECT 48 49 164 165CONECT 49 50 166 167CONECT 50 51 168 169CONECT 51 52 170 171CONECT 52 53 172 173CONECT 53 54 174 175CONECT 54 55 176 177CONECT 55 56 178 179CONECT 56 57 180 181CONECT 57 58 59 182CONECT 58 183 184 185CONECT 59 186 187 188CONECT 60 61CONECT 61 62 62 63CONECT 63 64 189 190CONECT 64 65 191 192CONECT 65 66 193 194CONECT 66 67 195 196CONECT 67 68 197 198CONECT 68 69 199 200CONECT 69 70 201 202CONECT 70 71 203 204CONECT 71 72 205 206CONECT 72 73 207 208CONECT 73 74 209 210CONECT 74 75 211 212CONECT 75 76 213 214CONECT 76 77 215 216CONECT 77 78 217 218CONECT 78 79 219 220CONECT 79 221 222 223CONECT 80 81CONECT 81 82 82 83CONECT 83 84 224 225CONECT 84 85 226 227CONECT 85 86 228 229CONECT 86 87 230 231CONECT 87 88 232 233CONECT 88 89 234 235CONECT 89 90 236 237CONECT 90 91 238 239CONECT 91 92 240 241CONECT 92 93 242 243CONECT 93 94 244 245CONECT 94 95 246 247CONECT 95 96 248 249CONECT 96 97 250 251CONECT 97 98 252 253CONECT 98 99 254 255CONECT 99 100 101 256CONECT 100 257 258 259CONECT 101 102 260 261CONECT 102 262 263 264END

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See Also
Adaptive thermostability of light-harvesting complexes in marine picocyanobacteria

SMILES for HMDB0236651 (CL(i-15:0/18:0/20:0/a-21:0))

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

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INCHI for HMDB0236651 (CL(i-15:0/18:0/20:0/a-21:0))

InChI=1S/C83H162O17P2/c1-7-10-12-14-16-18-20-22-24-25-27-31-35-41-47-53-59-65-80(85)93-71-78(99-83(88)68-62-56-50-43-37-33-29-28-30-34-40-46-52-58-64-76(6)9-3)73-97-101(89,90)95-69-77(84)70-96-102(91,92)98-74-79(72-94-81(86)66-60-54-48-44-38-39-45-51-57-63-75(4)5)100-82(87)67-61-55-49-42-36-32-26-23-21-19-17-15-13-11-8-2/h75-79,84H,7-74H2,1-6H3,(H,89,90)(H,91,92)/t76?,77-,78-,79-/m1/s1

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Structure for HMDB0236651 (CL(i-15:0/18:0/20:0/a-21:0))

Showing metabocard for CL(i-15:0/18:0/20:0/a-21:0) (HMDB0236651) (2)

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3D Structure for HMDB0236651 (CL(i-15:0/18:0/20:0/a-21:0))

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Synonyms
ValueSource
[(2R)-2-Hydroxy-3-({hydroxy[(2R)-3-(icosanoyloxy)-2-[(18-methylicosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(13-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphinateHMDB
Chemical FormulaC83H162O17P2Average Molecular Weight1494.14Monoisotopic Molecular Weight1493.128727752IUPAC Name[(2R)-2-hydroxy-3-({hydroxy[(2R)-3-(icosanoyloxy)-2-[(18-methylicosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(13-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy]phosphinic acidTraditional Name(2R)-2-hydroxy-3-{[hydroxy((2R)-3-(icosanoyloxy)-2-[(18-methylicosanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-3-[(13-methyltetradecanoyl)oxy]-2-(octadecanoyloxy)propoxy)phosphinic acidCAS Registry NumberNot AvailableSMILES

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

InChI Identifier

InChI=1S/C83H162O17P2/c1-7-10-12-14-16-18-20-22-24-25-27-31-35-41-47-53-59-65-80(85)93-71-78(99-83(88)68-62-56-50-43-37-33-29-28-30-34-40-46-52-58-64-76(6)9-3)73-97-101(89,90)95-69-77(84)70-96-102(91,92)98-74-79(72-94-81(86)66-60-54-48-44-38-39-45-51-57-63-75(4)5)100-82(87)67-61-55-49-42-36-32-26-23-21-19-17-15-13-11-8-2/h75-79,84H,7-74H2,1-6H3,(H,89,90)(H,91,92)/t76?,77-,78-,79-/m1/s1

InChI KeyIMKUVRIIURLKAX-OBZYMXQKSA-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 ParentCardiolipins Alternative ParentsSubstituents
  • Cardiolipin
  • Tetracarboxylic acid or derivatives
  • Fatty acid ester
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Organooxygen compound
  • Alcohol
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compoundsExternal DescriptorsNot AvailableOntologyPhysiological effectDisposition

Biological location

Process

Naturally occurring process

Role

Biological role

Physical PropertiesStateNot AvailableExperimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot AvailablePredicted Molecular Properties
PropertyValueSource
logP8.9ALOGPS
logP27.84ChemAxon
logS-7.4ALOGPS
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 Count86ChemAxon
Refractivity416.01 m³·mol⁻¹ChemAxon
Polarizability184.52 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]+369.77330932474
DeepCCS[M-H]-367.37730932474
DeepCCS[M-2H]-400.36830932474
DeepCCS[M+Na]+376.4230932474
Not Available
Showing metabocard for CL(i-15:0/18:0/20:0/a-21:0) (HMDB0236651) (2024)

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