Showing metabocard for CL(8:0/16:0/i-16:0/17:0) (HMDB0122563)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-09-11 19:38:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:29:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0122563 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(8:0/16:0/i-16:0/17:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(8:0/16:0/i-16:0/17:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(8:0/16:0/i-16:0/17:0) contains one chain of octanoic acid at the C1 position, one chain of hexadecanoic acid at the C2 position, one chain of 14-methylpentadecanoic acid at the C3 position, one chain of heptadecanoic 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 | MOL for HMDB0122563 (CL(8:0/16:0/i-16:0/17:0))1'-[1-octanoyl,2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-14-methylpentadecanoyl,2-heptadecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/16:0/i-16:0/17:0) Mrv1652309111721382D 88 87 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 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 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 11.3453 -10.2387 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 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 37 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 54 1 0 0 0 0 23 71 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 37 38 2 0 0 0 0 37 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 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 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 54 55 2 0 0 0 0 54 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 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 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 68 70 1 0 0 0 0 71 72 2 0 0 0 0 71 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 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 M END 3D MOL for HMDB0122563 (CL(8:0/16:0/i-16:0/17:0))HMDB0122563
RDKit 3D
CL(8:0/16:0/i-16:0/17:0)
213212 0 0 0 0 0 0 0 0999 V2000
7.1129 -4.9900 -4.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9723 -4.0498 -4.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.3064 -3.4610 -1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8384 -5.4779 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6218 -5.7587 2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2069 2.4757 5.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9553 3.7227 4.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1062 3.9345 3.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1810 6.6386 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5763 -0.1226 3.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 -0.7081 2.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 0.1194 1.6619 P 0 0 0 0 0 5 0 0 0 0 0 0
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3.9206 0.9013 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7413 1.6382 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9858 2.3114 -1.5356 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9946 4.1166 4.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 5.3061 3.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 5.9020 4.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 7.0800 3.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0513 6.0786 3.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0505 5.2892 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8865 4.5417 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9234 4.5633 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 6.2808 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 5.6846 3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5234 6.6276 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0157 7.5328 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2456 6.5993 0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 -0.2573 4.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2684 0.9211 3.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0395 -0.7340 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4889 0.9721 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2361 2.4616 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 3.0248 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6877 3.2526 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5451 1.8834 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 0.7182 -3.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6710 0.7770 -3.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5558 0.8559 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 1.2083 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4871 0.0952 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7357 2.2134 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8619 2.5873 -1.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1472 3.8822 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6824 2.2265 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 2.6355 4.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 4.1994 3.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7478 4.4983 5.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 3.3785 4.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6098 6.0711 3.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 5.0633 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5004 5.1708 4.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5128 6.2185 5.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0164 7.5407 3.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2665 6.7032 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 9.0563 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 8.3550 4.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 7.8035 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5878 -1.0983 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 -0.0870 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1995 -2.4836 -3.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3179 -3.0921 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2696 -2.3770 -2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9860 -3.2661 -4.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 -0.2261 -3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -1.4107 -4.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2777 -1.6343 -6.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6820 0.0057 -6.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3833 -0.8905 -5.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6075 0.6921 -5.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2780 0.5825 -6.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3310 -0.6843 -7.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4436 0.8480 -7.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 2.1243 -6.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1488 2.0031 -8.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1194 0.8434 -9.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1468 3.2123 -10.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5386 3.8485 -8.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9107 3.8405 -10.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0025 2.0947 -10.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 1.6293 -8.9134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 3.3552 -8.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 2.1400 -10.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6193 3.8818 -10.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 2.6743 -9.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4457 1.5972 -8.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 4.6470 -8.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3376 3.2859 -7.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4752 3.4601 -7.3635 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 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
20 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
42 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
51 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
56 68 1 0
68 69 1 0
69 70 2 0
69 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
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
1 86 1 0
1 87 1 0
1 88 1 0
2 89 1 0
2 90 1 0
3 91 1 0
3 92 1 0
4 93 1 0
4 94 1 0
5 95 1 0
5 96 1 0
6 97 1 0
6 98 1 0
7 99 1 0
7100 1 0
8101 1 0
8102 1 0
9103 1 0
9104 1 0
10105 1 0
10106 1 0
11107 1 0
11108 1 0
12109 1 0
12110 1 0
13111 1 0
13112 1 0
14113 1 0
14114 1 0
15115 1 0
15116 1 0
16117 1 0
16118 1 0
20119 1 1
21120 1 0
21121 1 0
25122 1 0
25123 1 0
26124 1 0
26125 1 0
27126 1 0
27127 1 0
28128 1 0
28129 1 0
29130 1 0
29131 1 0
30132 1 0
30133 1 0
31134 1 0
31135 1 0
32136 1 0
32137 1 0
33138 1 0
33139 1 0
34140 1 0
34141 1 0
35142 1 0
35143 1 0
36144 1 0
36145 1 0
37146 1 0
38147 1 0
38148 1 0
38149 1 0
39150 1 0
39151 1 0
39152 1 0
40153 1 0
40154 1 0
44155 1 0
46156 1 0
46157 1 0
47158 1 1
48159 1 0
49160 1 0
49161 1 0
53162 1 0
55163 1 0
55164 1 0
56165 1 1
57166 1 0
57167 1 0
61168 1 0
61169 1 0
62170 1 0
62171 1 0
63172 1 0
63173 1 0
64174 1 0
64175 1 0
65176 1 0
65177 1 0
66178 1 0
66179 1 0
67180 1 0
67181 1 0
67182 1 0
71183 1 0
71184 1 0
72185 1 0
72186 1 0
73187 1 0
73188 1 0
74189 1 0
74190 1 0
75191 1 0
75192 1 0
76193 1 0
76194 1 0
77195 1 0
77196 1 0
78197 1 0
78198 1 0
79199 1 0
79200 1 0
80201 1 0
80202 1 0
81203 1 0
81204 1 0
82205 1 0
82206 1 0
83207 1 0
83208 1 0
84209 1 0
84210 1 0
85211 1 0
85212 1 0
85213 1 0
M END
3D SDF for HMDB0122563 (CL(8:0/16:0/i-16:0/17:0))
1'-[1-octanoyl,2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-14-methylpentadecanoyl,2-heptadecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/16:0/i-16:0/17:0)
Mrv1652309111721382D
88 87 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
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
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
11.3453 -10.2387 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
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 37 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 54 1 0 0 0 0
23 71 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
37 38 2 0 0 0 0
37 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
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 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
54 55 2 0 0 0 0
54 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
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 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
68 70 1 0 0 0 0
71 72 2 0 0 0 0
71 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
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0122563
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C66H128O17P2/c1-6-9-12-15-17-19-21-23-25-27-33-37-42-47-52-66(71)83-62(56-77-64(69)50-45-40-35-31-29-28-30-34-39-43-48-59(4)5)58-81-85(74,75)79-54-60(67)53-78-84(72,73)80-57-61(55-76-63(68)49-44-38-14-11-8-3)82-65(70)51-46-41-36-32-26-24-22-20-18-16-13-10-7-2/h59-62,67H,6-58H2,1-5H3,(H,72,73)(H,74,75)/t60-,61+,62+/m0/s1
> <INCHI_KEY>
KTFDHGPLHGTOLX-ZOUCRUKKSA-N
> <FORMULA>
C66H128O17P2
> <MOLECULAR_WEIGHT>
1255.681
> <EXACT_MASS>
1254.862676658
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
213
> <JCHEM_AVERAGE_POLARIZABILITY>
149.00427493851774
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-(heptadecanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propoxy][(2S)-3-({[(2R)-2-(hexadecanoyloxy)-3-(octanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
8.40
> <JCHEM_LOGP>
20.443586837666658
> <ALOGPS_LOGS>
-7.08
> <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>
337.8423
> <JCHEM_ROTATABLE_BOND_COUNT>
70
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.04e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(heptadecanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propoxy((2S)-3-{[(2R)-2-(hexadecanoyloxy)-3-(octanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0122563 (CL(8:0/16:0/i-16:0/17:0))HMDB0122563
RDKit 3D
CL(8:0/16:0/i-16:0/17:0)
213212 0 0 0 0 0 0 0 0999 V2000
7.1129 -4.9900 -4.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9723 -4.0498 -4.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7058 -3.0415 -3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 -3.4610 -1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3115 -4.3166 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8259 -4.6041 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8384 -5.4779 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6218 -5.7587 2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4665 -6.4847 2.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0773 -6.0139 2.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2182 -7.0243 3.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7974 -6.6513 3.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 -5.3712 4.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 -5.1530 5.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7337 -5.2156 6.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8481 -4.2646 5.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0122563 (CL(8:0/16:0/i-16:0/17:0))HEADER PROTEIN 11-SEP-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1-octanoyl,2-hexadecanoyl-sn-glycero-3-phospho SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-17 0 HETATM 1 C UNK 0 54.096 -16.519 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 53.010 -14.755 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 53.995 -12.932 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 53.112 -18.342 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 52.909 -11.168 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 54.554 -14.223 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 51.453 -14.080 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.177 -8.809 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 51.559 -9.845 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 44.382 -9.845 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 46.466 -11.369 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 49.428 -11.448 0.000 0.00 0.00 H+0 HETATM 15 P UNK 0 53.848 -9.088 0.000 0.00 0.00 P+0 HETATM 16 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 53.848 -6.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 46.557 -17.306 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.762 -18.342 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 42.968 -17.306 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 43.206 -19.918 0.000 0.00 0.00 O+0 HETATM 24 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0 HETATM 25 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.382 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.049 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.716 -9.075 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.050 -9.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.717 -9.846 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 30.469 -11.367 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 29.136 -12.139 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 27.803 -11.367 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 26.470 -12.139 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 25.137 -11.367 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 21.178 -19.112 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0 CONECT 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 37 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 54 CONECT 23 19 71 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 CONECT 37 13 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 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 CONECT 54 22 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 23 72 73 CONECT 72 71 CONECT 73 71 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 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 MASTER 0 0 0 0 0 0 0 0 88 0 174 0 END 3D PDB for HMDB0122563 (CL(8:0/16:0/i-16:0/17:0))COMPND HMDB0122563 HETATM 1 C1 UNL 1 7.113 -4.990 -4.047 1.00 0.00 C HETATM 2 C2 UNL 1 5.972 -4.050 -4.265 1.00 0.00 C HETATM 3 C3 UNL 1 5.706 -3.041 -3.230 1.00 0.00 C HETATM 4 C4 UNL 1 5.306 -3.461 -1.864 1.00 0.00 C HETATM 5 C5 UNL 1 6.312 -4.317 -1.194 1.00 0.00 C HETATM 6 C6 UNL 1 5.826 -4.604 0.264 1.00 0.00 C HETATM 7 C7 UNL 1 6.838 -5.478 0.916 1.00 0.00 C HETATM 8 C8 UNL 1 6.622 -5.759 2.325 1.00 0.00 C HETATM 9 C9 UNL 1 5.467 -6.485 2.809 1.00 0.00 C HETATM 10 C10 UNL 1 4.077 -6.014 2.609 1.00 0.00 C HETATM 11 C11 UNL 1 3.218 -7.024 3.445 1.00 0.00 C HETATM 12 C12 UNL 1 1.797 -6.651 3.408 1.00 0.00 C HETATM 13 C13 UNL 1 1.430 -5.371 4.034 1.00 0.00 C HETATM 14 C14 UNL 1 1.532 -5.153 5.464 1.00 0.00 C HETATM 15 C15 UNL 1 2.734 -5.216 6.283 1.00 0.00 C HETATM 16 C16 UNL 1 3.848 -4.265 5.977 1.00 0.00 C HETATM 17 C17 UNL 1 3.419 -2.849 6.043 1.00 0.00 C HETATM 18 O1 UNL 1 3.428 -2.251 7.141 1.00 0.00 O HETATM 19 O2 UNL 1 3.012 -2.179 4.920 1.00 0.00 O HETATM 20 C18 UNL 1 2.585 -0.858 4.827 1.00 0.00 C HETATM 21 C19 UNL 1 1.234 -0.692 4.163 1.00 0.00 C HETATM 22 O3 UNL 1 0.180 -1.333 4.805 1.00 0.00 O HETATM 23 C20 UNL 1 -0.270 -1.082 6.088 1.00 0.00 C HETATM 24 O4 UNL 1 0.330 -0.180 6.724 1.00 0.00 O HETATM 25 C21 UNL 1 -1.401 -1.872 6.623 1.00 0.00 C HETATM 26 C22 UNL 1 -1.931 -2.763 5.514 1.00 0.00 C HETATM 27 C23 UNL 1 -3.020 -3.625 5.965 1.00 0.00 C HETATM 28 C24 UNL 1 -4.302 -3.077 6.406 1.00 0.00 C HETATM 29 C25 UNL 1 -5.195 -2.433 5.427 1.00 0.00 C HETATM 30 C26 UNL 1 -4.883 -1.214 4.692 1.00 0.00 C HETATM 31 C27 UNL 1 -4.662 0.030 5.512 1.00 0.00 C HETATM 32 C28 UNL 1 -4.394 1.229 4.578 1.00 0.00 C HETATM 33 C29 UNL 1 -4.207 2.476 5.368 1.00 0.00 C HETATM 34 C30 UNL 1 -3.955 3.723 4.519 1.00 0.00 C HETATM 35 C31 UNL 1 -5.106 3.935 3.614 1.00 0.00 C HETATM 36 C32 UNL 1 -5.057 5.172 2.801 1.00 0.00 C HETATM 37 C33 UNL 1 -3.920 5.352 1.875 1.00 0.00 C HETATM 38 C34 UNL 1 -2.553 5.441 2.457 1.00 0.00 C HETATM 39 C35 UNL 1 -4.181 6.639 1.071 1.00 0.00 C HETATM 40 C36 UNL 1 3.576 -0.123 3.910 1.00 0.00 C HETATM 41 O5 UNL 1 3.596 -0.708 2.649 1.00 0.00 O HETATM 42 P1 UNL 1 4.679 0.119 1.662 1.00 0.00 P HETATM 43 O6 UNL 1 5.416 1.154 2.479 1.00 0.00 O HETATM 44 O7 UNL 1 5.848 -0.920 1.014 1.00 0.00 O HETATM 45 O8 UNL 1 3.921 0.901 0.398 1.00 0.00 O HETATM 46 C37 UNL 1 4.741 1.638 -0.420 1.00 0.00 C HETATM 47 C38 UNL 1 3.986 2.311 -1.536 1.00 0.00 C HETATM 48 O9 UNL 1 4.800 3.052 -2.371 1.00 0.00 O HETATM 49 C39 UNL 1 3.229 1.301 -2.387 1.00 0.00 C HETATM 50 O10 UNL 1 2.417 0.519 -1.592 1.00 0.00 O HETATM 51 P2 UNL 1 1.546 -0.610 -2.464 1.00 0.00 P HETATM 52 O11 UNL 1 2.201 -1.968 -2.521 1.00 0.00 O HETATM 53 O12 UNL 1 1.224 -0.027 -4.018 1.00 0.00 O HETATM 54 O13 UNL 1 0.022 -0.739 -1.661 1.00 0.00 O HETATM 55 C40 UNL 1 -0.292 0.520 -1.210 1.00 0.00 C HETATM 56 C41 UNL 1 -1.605 0.613 -0.452 1.00 0.00 C HETATM 57 C42 UNL 1 -1.777 2.130 -0.207 1.00 0.00 C HETATM 58 O14 UNL 1 -0.716 2.633 0.515 1.00 0.00 O HETATM 59 C43 UNL 1 -0.329 2.324 1.795 1.00 0.00 C HETATM 60 O15 UNL 1 -0.983 1.493 2.452 1.00 0.00 O HETATM 61 C44 UNL 1 0.865 3.000 2.364 1.00 0.00 C HETATM 62 C45 UNL 1 0.716 3.449 3.780 1.00 0.00 C HETATM 63 C46 UNL 1 1.995 4.117 4.283 1.00 0.00 C HETATM 64 C47 UNL 1 2.395 5.306 3.467 1.00 0.00 C HETATM 65 C48 UNL 1 3.675 5.902 4.058 1.00 0.00 C HETATM 66 C49 UNL 1 4.063 7.080 3.186 1.00 0.00 C HETATM 67 C50 UNL 1 2.979 8.105 3.170 1.00 0.00 C HETATM 68 O16 UNL 1 -2.646 0.206 -1.263 1.00 0.00 O HETATM 69 C51 UNL 1 -3.572 -0.789 -1.082 1.00 0.00 C HETATM 70 O17 UNL 1 -3.548 -1.483 -0.070 1.00 0.00 O HETATM 71 C52 UNL 1 -4.576 -0.967 -2.158 1.00 0.00 C HETATM 72 C53 UNL 1 -4.355 -2.190 -2.998 1.00 0.00 C HETATM 73 C54 UNL 1 -3.029 -2.259 -3.671 1.00 0.00 C HETATM 74 C55 UNL 1 -2.583 -1.189 -4.547 1.00 0.00 C HETATM 75 C56 UNL 1 -3.291 -0.794 -5.791 1.00 0.00 C HETATM 76 C57 UNL 1 -4.674 -0.259 -5.668 1.00 0.00 C HETATM 77 C58 UNL 1 -5.285 0.167 -7.000 1.00 0.00 C HETATM 78 C59 UNL 1 -4.428 1.305 -7.619 1.00 0.00 C HETATM 79 C60 UNL 1 -5.041 1.764 -8.902 1.00 0.00 C HETATM 80 C61 UNL 1 -4.448 2.894 -9.613 1.00 0.00 C HETATM 81 C62 UNL 1 -3.106 2.897 -10.174 1.00 0.00 C HETATM 82 C63 UNL 1 -1.967 2.701 -9.256 1.00 0.00 C HETATM 83 C64 UNL 1 -0.629 2.869 -10.028 1.00 0.00 C HETATM 84 C65 UNL 1 0.516 2.639 -9.075 1.00 0.00 C HETATM 85 C66 UNL 1 0.516 3.592 -7.915 1.00 0.00 C HETATM 86 H1 UNL 1 7.708 -5.117 -5.017 1.00 0.00 H HETATM 87 H2 UNL 1 6.769 -6.012 -3.803 1.00 0.00 H HETATM 88 H3 UNL 1 7.800 -4.563 -3.301 1.00 0.00 H HETATM 89 H4 UNL 1 5.056 -4.656 -4.538 1.00 0.00 H HETATM 90 H5 UNL 1 6.183 -3.488 -5.228 1.00 0.00 H HETATM 91 H6 UNL 1 4.851 -2.390 -3.617 1.00 0.00 H HETATM 92 H7 UNL 1 6.626 -2.361 -3.177 1.00 0.00 H HETATM 93 H8 UNL 1 5.110 -2.557 -1.209 1.00 0.00 H HETATM 94 H9 UNL 1 4.287 -3.953 -1.892 1.00 0.00 H HETATM 95 H10 UNL 1 6.422 -5.322 -1.622 1.00 0.00 H HETATM 96 H11 UNL 1 7.273 -3.815 -1.099 1.00 0.00 H HETATM 97 H12 UNL 1 4.828 -5.051 0.177 1.00 0.00 H HETATM 98 H13 UNL 1 5.742 -3.657 0.809 1.00 0.00 H HETATM 99 H14 UNL 1 7.889 -5.042 0.746 1.00 0.00 H HETATM 100 H15 UNL 1 6.947 -6.463 0.334 1.00 0.00 H HETATM 101 H16 UNL 1 7.539 -6.363 2.682 1.00 0.00 H HETATM 102 H17 UNL 1 6.800 -4.803 2.966 1.00 0.00 H HETATM 103 H18 UNL 1 5.547 -6.715 3.926 1.00 0.00 H HETATM 104 H19 UNL 1 5.509 -7.538 2.351 1.00 0.00 H HETATM 105 H20 UNL 1 3.831 -5.022 2.943 1.00 0.00 H HETATM 106 H21 UNL 1 3.714 -6.162 1.546 1.00 0.00 H HETATM 107 H22 UNL 1 3.655 -6.982 4.437 1.00 0.00 H HETATM 108 H23 UNL 1 3.440 -7.999 2.918 1.00 0.00 H HETATM 109 H24 UNL 1 1.113 -7.461 3.776 1.00 0.00 H HETATM 110 H25 UNL 1 1.514 -6.585 2.303 1.00 0.00 H HETATM 111 H26 UNL 1 1.933 -4.558 3.412 1.00 0.00 H HETATM 112 H27 UNL 1 0.330 -5.191 3.732 1.00 0.00 H HETATM 113 H28 UNL 1 0.709 -5.806 5.953 1.00 0.00 H HETATM 114 H29 UNL 1 1.075 -4.115 5.681 1.00 0.00 H HETATM 115 H30 UNL 1 3.133 -6.240 6.533 1.00 0.00 H HETATM 116 H31 UNL 1 2.393 -4.885 7.345 1.00 0.00 H HETATM 117 H32 UNL 1 4.693 -4.441 6.735 1.00 0.00 H HETATM 118 H33 UNL 1 4.331 -4.466 5.025 1.00 0.00 H HETATM 119 H34 UNL 1 2.578 -0.295 5.764 1.00 0.00 H HETATM 120 H35 UNL 1 1.039 0.385 4.047 1.00 0.00 H HETATM 121 H36 UNL 1 1.290 -1.106 3.114 1.00 0.00 H HETATM 122 H37 UNL 1 -2.148 -1.325 7.178 1.00 0.00 H HETATM 123 H38 UNL 1 -0.906 -2.613 7.345 1.00 0.00 H HETATM 124 H39 UNL 1 -2.169 -2.193 4.615 1.00 0.00 H HETATM 125 H40 UNL 1 -1.079 -3.443 5.175 1.00 0.00 H HETATM 126 H41 UNL 1 -2.568 -4.321 6.758 1.00 0.00 H HETATM 127 H42 UNL 1 -3.222 -4.359 5.093 1.00 0.00 H HETATM 128 H43 UNL 1 -4.883 -3.945 6.867 1.00 0.00 H HETATM 129 H44 UNL 1 -4.136 -2.346 7.286 1.00 0.00 H HETATM 130 H45 UNL 1 -6.234 -2.253 5.901 1.00 0.00 H HETATM 131 H46 UNL 1 -5.495 -3.256 4.656 1.00 0.00 H HETATM 132 H47 UNL 1 -5.826 -0.968 4.047 1.00 0.00 H HETATM 133 H48 UNL 1 -4.116 -1.380 3.916 1.00 0.00 H HETATM 134 H49 UNL 1 -3.801 -0.108 6.172 1.00 0.00 H HETATM 135 H50 UNL 1 -5.599 0.212 6.085 1.00 0.00 H HETATM 136 H51 UNL 1 -3.489 0.989 3.988 1.00 0.00 H HETATM 137 H52 UNL 1 -5.276 1.335 3.899 1.00 0.00 H HETATM 138 H53 UNL 1 -5.064 2.647 6.070 1.00 0.00 H HETATM 139 H54 UNL 1 -3.328 2.352 6.038 1.00 0.00 H HETATM 140 H55 UNL 1 -3.727 4.526 5.221 1.00 0.00 H HETATM 141 H56 UNL 1 -3.045 3.446 3.931 1.00 0.00 H HETATM 142 H57 UNL 1 -5.115 3.028 2.913 1.00 0.00 H HETATM 143 H58 UNL 1 -6.056 3.905 4.223 1.00 0.00 H HETATM 144 H59 UNL 1 -5.051 6.079 3.483 1.00 0.00 H HETATM 145 H60 UNL 1 -6.051 5.289 2.237 1.00 0.00 H HETATM 146 H61 UNL 1 -3.887 4.542 1.083 1.00 0.00 H HETATM 147 H62 UNL 1 -1.923 4.563 2.276 1.00 0.00 H HETATM 148 H63 UNL 1 -1.982 6.281 1.914 1.00 0.00 H HETATM 149 H64 UNL 1 -2.545 5.685 3.541 1.00 0.00 H HETATM 150 H65 UNL 1 -3.523 6.628 0.172 1.00 0.00 H HETATM 151 H66 UNL 1 -4.016 7.533 1.677 1.00 0.00 H HETATM 152 H67 UNL 1 -5.246 6.599 0.777 1.00 0.00 H HETATM 153 H68 UNL 1 4.570 -0.257 4.429 1.00 0.00 H HETATM 154 H69 UNL 1 3.268 0.921 3.817 1.00 0.00 H HETATM 155 H70 UNL 1 6.040 -0.734 0.069 1.00 0.00 H HETATM 156 H71 UNL 1 5.489 0.972 -0.888 1.00 0.00 H HETATM 157 H72 UNL 1 5.236 2.462 0.155 1.00 0.00 H HETATM 158 H73 UNL 1 3.210 3.025 -1.140 1.00 0.00 H HETATM 159 H74 UNL 1 5.688 3.253 -2.014 1.00 0.00 H HETATM 160 H75 UNL 1 2.545 1.883 -3.069 1.00 0.00 H HETATM 161 H76 UNL 1 3.893 0.718 -3.052 1.00 0.00 H HETATM 162 H77 UNL 1 0.671 0.777 -3.989 1.00 0.00 H HETATM 163 H78 UNL 1 0.556 0.856 -0.559 1.00 0.00 H HETATM 164 H79 UNL 1 -0.305 1.208 -2.099 1.00 0.00 H HETATM 165 H80 UNL 1 -1.487 0.095 0.500 1.00 0.00 H HETATM 166 H81 UNL 1 -2.736 2.213 0.364 1.00 0.00 H HETATM 167 H82 UNL 1 -1.862 2.587 -1.202 1.00 0.00 H HETATM 168 H83 UNL 1 1.147 3.882 1.720 1.00 0.00 H HETATM 169 H84 UNL 1 1.682 2.226 2.344 1.00 0.00 H HETATM 170 H85 UNL 1 0.477 2.636 4.484 1.00 0.00 H HETATM 171 H86 UNL 1 -0.098 4.199 3.910 1.00 0.00 H HETATM 172 H87 UNL 1 1.748 4.498 5.308 1.00 0.00 H HETATM 173 H88 UNL 1 2.811 3.379 4.371 1.00 0.00 H HETATM 174 H89 UNL 1 1.610 6.071 3.553 1.00 0.00 H HETATM 175 H90 UNL 1 2.575 5.063 2.399 1.00 0.00 H HETATM 176 H91 UNL 1 4.500 5.171 4.041 1.00 0.00 H HETATM 177 H92 UNL 1 3.513 6.219 5.105 1.00 0.00 H HETATM 178 H93 UNL 1 5.016 7.541 3.544 1.00 0.00 H HETATM 179 H94 UNL 1 4.266 6.703 2.153 1.00 0.00 H HETATM 180 H95 UNL 1 3.389 9.056 2.746 1.00 0.00 H HETATM 181 H96 UNL 1 2.615 8.355 4.172 1.00 0.00 H HETATM 182 H97 UNL 1 2.169 7.803 2.464 1.00 0.00 H HETATM 183 H98 UNL 1 -5.588 -1.098 -1.673 1.00 0.00 H HETATM 184 H99 UNL 1 -4.641 -0.087 -2.813 1.00 0.00 H HETATM 185 HA0 UNL 1 -5.200 -2.484 -3.624 1.00 0.00 H HETATM 186 HA1 UNL 1 -4.318 -3.092 -2.248 1.00 0.00 H HETATM 187 HA2 UNL 1 -2.270 -2.377 -2.816 1.00 0.00 H HETATM 188 HA3 UNL 1 -2.986 -3.266 -4.202 1.00 0.00 H HETATM 189 HA4 UNL 1 -2.488 -0.226 -3.923 1.00 0.00 H HETATM 190 HA5 UNL 1 -1.486 -1.411 -4.819 1.00 0.00 H HETATM 191 HA6 UNL 1 -3.278 -1.634 -6.551 1.00 0.00 H HETATM 192 HA7 UNL 1 -2.682 0.006 -6.331 1.00 0.00 H HETATM 193 HA8 UNL 1 -5.383 -0.890 -5.132 1.00 0.00 H HETATM 194 HA9 UNL 1 -4.608 0.692 -5.073 1.00 0.00 H HETATM 195 HB0 UNL 1 -6.278 0.583 -6.820 1.00 0.00 H HETATM 196 HB1 UNL 1 -5.331 -0.684 -7.696 1.00 0.00 H HETATM 197 HB2 UNL 1 -3.444 0.848 -7.837 1.00 0.00 H HETATM 198 HB3 UNL 1 -4.355 2.124 -6.882 1.00 0.00 H HETATM 199 HB4 UNL 1 -6.149 2.003 -8.733 1.00 0.00 H HETATM 200 HB5 UNL 1 -5.119 0.843 -9.583 1.00 0.00 H HETATM 201 HB6 UNL 1 -5.147 3.212 -10.493 1.00 0.00 H HETATM 202 HB7 UNL 1 -4.539 3.849 -8.966 1.00 0.00 H HETATM 203 HB8 UNL 1 -2.911 3.840 -10.775 1.00 0.00 H HETATM 204 HB9 UNL 1 -3.003 2.095 -10.975 1.00 0.00 H HETATM 205 HC0 UNL 1 -1.898 1.629 -8.913 1.00 0.00 H HETATM 206 HC1 UNL 1 -2.004 3.355 -8.400 1.00 0.00 H HETATM 207 HC2 UNL 1 -0.608 2.140 -10.838 1.00 0.00 H HETATM 208 HC3 UNL 1 -0.619 3.882 -10.428 1.00 0.00 H HETATM 209 HC4 UNL 1 1.482 2.674 -9.607 1.00 0.00 H HETATM 210 HC5 UNL 1 0.446 1.597 -8.660 1.00 0.00 H HETATM 211 HC6 UNL 1 0.452 4.647 -8.231 1.00 0.00 H HETATM 212 HC7 UNL 1 -0.338 3.286 -7.241 1.00 0.00 H HETATM 213 HC8 UNL 1 1.475 3.460 -7.364 1.00 0.00 H CONECT 1 2 86 87 88 CONECT 2 3 89 90 CONECT 3 4 91 92 CONECT 4 5 93 94 CONECT 5 6 95 96 CONECT 6 7 97 98 CONECT 7 8 99 100 CONECT 8 9 101 102 CONECT 9 10 103 104 CONECT 10 11 105 106 CONECT 11 12 107 108 CONECT 12 13 109 110 CONECT 13 14 111 112 CONECT 14 15 113 114 CONECT 15 16 115 116 CONECT 16 17 117 118 CONECT 17 18 18 19 CONECT 19 20 CONECT 20 21 40 119 CONECT 21 22 120 121 CONECT 22 23 CONECT 23 24 24 25 CONECT 25 26 122 123 CONECT 26 27 124 125 CONECT 27 28 126 127 CONECT 28 29 128 129 CONECT 29 30 130 131 CONECT 30 31 132 133 CONECT 31 32 134 135 CONECT 32 33 136 137 CONECT 33 34 138 139 CONECT 34 35 140 141 CONECT 35 36 142 143 CONECT 36 37 144 145 CONECT 37 38 39 146 CONECT 38 147 148 149 CONECT 39 150 151 152 CONECT 40 41 153 154 CONECT 41 42 CONECT 42 43 43 44 45 CONECT 44 155 CONECT 45 46 CONECT 46 47 156 157 CONECT 47 48 49 158 CONECT 48 159 CONECT 49 50 160 161 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 162 CONECT 54 55 CONECT 55 56 163 164 CONECT 56 57 68 165 CONECT 57 58 166 167 CONECT 58 59 CONECT 59 60 60 61 CONECT 61 62 168 169 CONECT 62 63 170 171 CONECT 63 64 172 173 CONECT 64 65 174 175 CONECT 65 66 176 177 CONECT 66 67 178 179 CONECT 67 180 181 182 CONECT 68 69 CONECT 69 70 70 71 CONECT 71 72 183 184 CONECT 72 73 185 186 CONECT 73 74 187 188 CONECT 74 75 189 190 CONECT 75 76 191 192 CONECT 76 77 193 194 CONECT 77 78 195 196 CONECT 78 79 197 198 CONECT 79 80 199 200 CONECT 80 81 201 202 CONECT 81 82 203 204 CONECT 82 83 205 206 CONECT 83 84 207 208 CONECT 84 85 209 210 CONECT 85 211 212 213 END SMILES for HMDB0122563 (CL(8:0/16:0/i-16:0/17:0))[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC INCHI for HMDB0122563 (CL(8:0/16:0/i-16:0/17:0))InChI=1S/C66H128O17P2/c1-6-9-12-15-17-19-21-23-25-27-33-37-42-47-52-66(71)83-62(56-77-64(69)50-45-40-35-31-29-28-30-34-39-43-48-59(4)5)58-81-85(74,75)79-54-60(67)53-78-84(72,73)80-57-61(55-76-63(68)49-44-38-14-11-8-3)82-65(70)51-46-41-36-32-26-24-22-20-18-16-13-10-7-2/h59-62,67H,6-58H2,1-5H3,(H,72,73)(H,74,75)/t60-,61+,62+/m0/s1 3D Structure for HMDB0122563 (CL(8:0/16:0/i-16:0/17:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H128O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1255.681 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1254.862676658 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2-(heptadecanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propoxy][(2S)-3-({[(2R)-2-(hexadecanoyloxy)-3-(octanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(heptadecanoyloxy)-3-[(14-methylpentadecanoyl)oxy]propoxy((2S)-3-{[(2R)-2-(hexadecanoyloxy)-3-(octanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H128O17P2/c1-6-9-12-15-17-19-21-23-25-27-33-37-42-47-52-66(71)83-62(56-77-64(69)50-45-40-35-31-29-28-30-34-39-43-48-59(4)5)58-81-85(74,75)79-54-60(67)53-78-84(72,73)80-57-61(55-76-63(68)49-44-38-14-11-8-3)82-65(70)51-46-41-36-32-26-24-22-20-18-16-13-10-7-2/h59-62,67H,6-58H2,1-5H3,(H,72,73)(H,74,75)/t60-,61+,62+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KTFDHGPLHGTOLX-ZOUCRUKKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 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. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycerophosphoglycerophosphoglycerols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cardiolipins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Health effect
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| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131829160 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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