Showing metabocard for CL(8:0/14:0/i-14:0/17:0) (HMDB0120946) (2024)

Record InformationVersion5.0StatusExpected but not QuantifiedCreation Date2017-09-11 16:17:34 UTCUpdate Date2022-11-30 19:28:32 UTCHMDB IDHMDB0120946Secondary Accession NumbersNoneMetabolite IdentificationCommon NameCL(8:0/14:0/i-14:0/17:0)DescriptionCL(8:0/14:0/i-14:0/17:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(8:0/14:0/i-14:0/17:0) contains one chain of octanoic acid at the C1 position, one chain of tetradecanoic acid at the C2 position, one chain of 12-methyltridecanoic 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

MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0120946 (CL(8:0/14:0/i-14:0/17:0))

1'-[1-octanoyl,2-tetradecanoyl-sn-glycero-3-phospho],3'-[1-12-methyltridecanoyl,2-heptadecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/14:0/i-14:0/17:0) Mrv1652309111718172D 84 83 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 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 12.7735 -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 52 1 0 0 0 0 23 67 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 52 53 2 0 0 0 0 52 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 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0M END

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3D MOL for HMDB0120946 (CL(8:0/14:0/i-14:0/17:0))

HMDB0120946 RDKit 3DCL(8:0/14:0/i-14:0/17:0)201200 0 0 0 0 0 0 0 0999 V2000 -3.0714 0.4472 6.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 0.1733 7.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5531 -1.1262 8.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 -1.3266 6.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5567 -0.1734 6.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 -0.4089 5.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5643 0.8217 5.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8479 2.0438 5.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5693 1.9247 3.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8161 3.0678 3.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 3.1572 3.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 4.4475 3.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 4.7457 3.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 3.8777 2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 4.3027 2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 4.0560 3.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 2.6368 3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 2.4172 4.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 1.5788 2.9514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 0.2570 3.2691 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8641 -0.3986 2.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9298 0.1226 1.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 1.3139 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1761 2.1351 0.7896 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 1.7344 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 3.1928 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 3.6848 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7946 3.5094 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 4.1548 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4111 3.9357 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7710 2.4696 1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2121 2.3923 1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6784 0.9627 1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8278 0.0717 2.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4735 -1.3145 2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7403 -2.3354 3.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8880 -1.1696 3.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9803 -0.5738 3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -1.8927 3.9108 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -2.6627 4.0537 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6741 -2.4715 5.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 -4.3155 3.7098 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 -1.9304 2.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0807 -2.6993 2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6487 -1.7733 1.1248 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4482 -1.4441 0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4426 -2.6617 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 -2.0592 -1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2760 -2.8539 -2.2997 P 0 0 0 0 0 5 0 0 0 0 0 0 -7.3775 -2.0962 -2.9631 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8547 -4.3278 -1.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 -3.2569 -3.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -2.0939 -3.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 -2.2352 -4.3488 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0448 -1.0349 -4.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 0.1786 -4.6534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3483 1.1051 -4.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9925 0.8872 -3.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 2.3949 -4.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 3.4250 -4.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8074 4.7741 -4.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 5.7481 -4.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 5.9095 -2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 6.9281 -2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 7.1231 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 -3.3647 -3.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 -4.2108 -4.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8269 -3.9658 -5.9793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 -5.3870 -4.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1304 -5.6584 -5.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 -4.4109 -5.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9782 -4.5795 -6.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -3.5097 -7.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -2.8947 -6.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -2.1142 -5.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -1.5749 -4.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2578 -2.3882 -3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0388 -3.5801 -3.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 -4.8984 -3.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6473 -5.8814 -3.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4538 -5.9488 -2.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0343 0.0167 6.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5164 0.0982 5.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 1.5665 6.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 0.9991 8.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 0.1829 8.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -2.0004 8.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1657 -1.1165 8.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1817 -2.2405 7.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1343 -1.4820 5.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0297 -0.1892 7.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0074 0.7780 6.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2769 -0.6460 4.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2704 -1.2420 6.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3883 0.5880 5.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9961 0.9180 6.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9470 2.3059 5.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5614 2.9060 5.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0232 0.9645 3.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5696 1.8986 3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8497 2.9642 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2960 4.0316 3.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3026 3.0779 4.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7735 2.3250 3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4015 5.2895 3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 4.5184 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 4.4906 4.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 5.8126 3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7302 2.8113 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9758 4.0577 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1887 5.4592 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 4.0319 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 4.6889 3.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8141 4.3954 4.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 0.1930 4.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -0.6321 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 -1.4415 2.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 1.1333 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 1.5064 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 3.8192 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3771 3.3782 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 4.7965 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 3.2658 -2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5497 3.8892 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 2.4149 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 3.6654 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7376 5.2332 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0881 4.4135 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 4.3584 2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7426 1.9765 0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1112 1.9160 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8262 2.9961 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1908 2.7916 2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7301 0.9793 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7293 0.5212 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7924 0.0402 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8811 0.4298 3.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4345 -1.6127 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5963 -2.0845 4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3051 -3.2883 3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7431 -2.5275 3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8642 -0.3443 4.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6090 -0.8598 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2629 -2.1044 3.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -0.1325 4.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -0.6391 2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 -4.5264 3.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 -3.5504 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 -2.9545 2.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2239 -1.0235 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 -2.1669 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3922 -2.9629 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8049 -3.5899 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4416 -4.2623 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0453 -1.7209 -2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9157 -1.3545 -4.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 -2.3692 -5.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 -1.3230 -4.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 -0.9849 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 2.2377 -5.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 2.7169 -4.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 3.0409 -4.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8985 3.4868 -3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 5.1666 -4.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 4.7409 -6.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 6.7706 -4.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 5.4562 -4.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 4.9430 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 6.2204 -2.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 6.6085 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 7.9113 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 8.1854 -0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3319 6.8003 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 6.5208 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 -5.2195 -3.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -6.3161 -4.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 -5.8259 -6.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -6.5138 -5.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 -4.5075 -4.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 -3.5476 -5.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -5.5584 -6.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -4.8186 -7.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2535 -2.6814 -7.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 -3.9409 -8.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 -3.5065 -6.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 -2.0440 -7.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 -1.2361 -5.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 -2.6086 -4.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -0.7859 -3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 -0.8436 -4.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 -2.6105 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 -1.6648 -2.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 -3.4207 -4.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 -3.7443 -2.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8768 -5.3239 -2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 -5.0653 -4.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 -5.6023 -4.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 -6.8812 -4.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3823 -5.3297 -2.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9489 -5.5931 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8399 -6.9876 -2.5369 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 35 37 1 0 20 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 40 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 54 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 1 82 1 0 1 83 1 0 1 84 1 0 2 85 1 0 2 86 1 0 3 87 1 0 3 88 1 0 4 89 1 0 4 90 1 0 5 91 1 0 5 92 1 0 6 93 1 0 6 94 1 0 7 95 1 0 7 96 1 0 8 97 1 0 8 98 1 0 9 99 1 0 9100 1 0 10101 1 0 10102 1 0 11103 1 0 11104 1 0 12105 1 0 12106 1 0 13107 1 0 13108 1 0 14109 1 0 14110 1 0 15111 1 0 15112 1 0 16113 1 0 16114 1 0 20115 1 1 21116 1 0 21117 1 0 25118 1 0 25119 1 0 26120 1 0 26121 1 0 27122 1 0 27123 1 0 28124 1 0 28125 1 0 29126 1 0 29127 1 0 30128 1 0 30129 1 0 31130 1 0 31131 1 0 32132 1 0 32133 1 0 33134 1 0 33135 1 0 34136 1 0 34137 1 0 35138 1 0 36139 1 0 36140 1 0 36141 1 0 37142 1 0 37143 1 0 37144 1 0 38145 1 0 38146 1 0 42147 1 0 44148 1 0 44149 1 0 45150 1 1 46151 1 0 47152 1 0 47153 1 0 51154 1 0 53155 1 0 53156 1 0 54157 1 6 55158 1 0 55159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 61164 1 0 61165 1 0 62166 1 0 62167 1 0 63168 1 0 63169 1 0 64170 1 0 64171 1 0 65172 1 0 65173 1 0 65174 1 0 69175 1 0 69176 1 0 70177 1 0 70178 1 0 71179 1 0 71180 1 0 72181 1 0 72182 1 0 73183 1 0 73184 1 0 74185 1 0 74186 1 0 75187 1 0 75188 1 0 76189 1 0 76190 1 0 77191 1 0 77192 1 0 78193 1 0 78194 1 0 79195 1 0 79196 1 0 80197 1 0 80198 1 0 81199 1 0 81200 1 0 81201 1 0M END

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3D SDF for HMDB0120946 (CL(8:0/14:0/i-14:0/17:0))

1'-[1-octanoyl,2-tetradecanoyl-sn-glycero-3-phospho],3'-[1-12-methyltridecanoyl,2-heptadecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/14:0/i-14:0/17:0) Mrv1652309111718172D 84 83 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 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 12.7735 -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 52 1 0 0 0 0 23 67 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 52 53 2 0 0 0 0 52 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 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0M END> <DATABASE_ID>HMDB0120946> <DATABASE_NAME>hmdb> <SMILES>[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC> <INCHI_IDENTIFIER>InChI=1S/C62H120O17P2/c1-6-9-12-15-17-19-21-22-23-25-27-33-38-43-48-62(67)79-58(52-73-60(65)46-41-36-31-29-28-30-35-39-44-55(4)5)54-77-81(70,71)75-50-56(63)49-74-80(68,69)76-53-57(51-72-59(64)45-40-34-14-11-8-3)78-61(66)47-42-37-32-26-24-20-18-16-13-10-7-2/h55-58,63H,6-54H2,1-5H3,(H,68,69)(H,70,71)/t56-,57+,58+/m0/s1> <INCHI_KEY>QWXXKCWEBZXDDX-FOCARYSPSA-N> <FORMULA>C62H120O17P2> <MOLECULAR_WEIGHT>1199.573> <EXACT_MASS>1198.8000764> <JCHEM_ACCEPTOR_COUNT>9> <JCHEM_ATOM_COUNT>201> <JCHEM_AVERAGE_POLARIZABILITY>140.65973076916322> <JCHEM_BIOAVAILABILITY>0> <JCHEM_DONOR_COUNT>3> <JCHEM_FORMAL_CHARGE>0> <JCHEM_GHOSE_FILTER>0> <JCHEM_IUPAC>[(2R)-2-(heptadecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-(octanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid> <ALOGPS_LOGP>8.10> <JCHEM_LOGP>18.665312177666664> <ALOGPS_LOGS>-6.83> <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>319.4383000000001> <JCHEM_ROTATABLE_BOND_COUNT>66> <JCHEM_RULE_OF_FIVE>0> <ALOGPS_SOLUBILITY>1.77e-04 g/l> <JCHEM_TRADITIONAL_IUPAC>(2R)-2-(heptadecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propoxy((2S)-2-hydroxy-3-{[hydroxy((2R)-3-(octanoyloxy)-2-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propoxy)phosphinic acid> <JCHEM_VEBER_RULE>0$$$$

Download

3D-SDF for HMDB0120946 (CL(8:0/14:0/i-14:0/17:0))

HMDB0120946 RDKit 3DCL(8:0/14:0/i-14:0/17:0)201200 0 0 0 0 0 0 0 0999 V2000 -3.0714 0.4472 6.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 0.1733 7.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5531 -1.1262 8.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 -1.3266 6.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5567 -0.1734 6.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 -0.4089 5.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5643 0.8217 5.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8479 2.0438 5.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5693 1.9247 3.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8161 3.0678 3.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3521 3.1572 3.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 4.4475 3.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 4.7457 3.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 3.8777 2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 4.3027 2.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 4.0560 3.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 2.6368 3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 2.4172 4.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 1.5788 2.9514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2973 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PDB for HMDB0120946 (CL(8:0/14:0/i-14:0/17:0))

HEADER PROTEIN 11-SEP-17 NONETITLE NULL COMPND MOLECULE: 1'-[1-octanoyl,2-tetradecanoyl-sn-glycero-3-phosphSOURCE 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+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 45.133 -12.139 0.000 0.00 0.00 C+0HETATM 38 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0HETATM 39 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0HETATM 40 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0HETATM 41 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0HETATM 42 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0HETATM 43 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0HETATM 44 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0HETATM 45 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0HETATM 46 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0HETATM 47 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0HETATM 48 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0HETATM 49 C UNK 0 30.469 -11.367 0.000 0.00 0.00 C+0HETATM 50 C UNK 0 29.136 -12.139 0.000 0.00 0.00 C+0HETATM 51 C UNK 0 27.803 -11.367 0.000 0.00 0.00 C+0HETATM 52 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0HETATM 53 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0HETATM 54 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0HETATM 55 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0HETATM 56 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0HETATM 57 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0HETATM 58 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0HETATM 59 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0HETATM 60 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0HETATM 61 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0HETATM 62 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0HETATM 63 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0HETATM 64 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0HETATM 65 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0HETATM 66 C UNK 0 23.844 -19.112 0.000 0.00 0.00 C+0HETATM 67 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0HETATM 68 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0HETATM 69 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0HETATM 70 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0HETATM 71 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0HETATM 72 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0HETATM 73 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0HETATM 74 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0HETATM 75 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0HETATM 76 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0HETATM 77 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0HETATM 78 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0HETATM 79 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0HETATM 80 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0HETATM 81 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0HETATM 82 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0HETATM 83 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0HETATM 84 C UNK 0 20.544 -20.688 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 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 52 CONECT 23 19 67 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 CONECT 52 22 53 54 CONECT 53 52 CONECT 54 52 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 63 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 CONECT 67 23 68 69 CONECT 68 67 CONECT 69 67 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 MASTER 0 0 0 0 0 0 0 0 84 0 166 0END

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3D PDB for HMDB0120946 (CL(8:0/14:0/i-14:0/17:0))

COMPND HMDB0120946HETATM 1 C1 UNL 1 -3.071 0.447 6.729 1.00 0.00 C HETATM 2 C2 UNL 1 -3.843 0.173 7.972 1.00 0.00 C HETATM 3 C3 UNL 1 -4.553 -1.126 8.051 1.00 0.00 C HETATM 4 C4 UNL 1 -5.590 -1.327 6.937 1.00 0.00 C HETATM 5 C5 UNL 1 -6.557 -0.173 6.967 1.00 0.00 C HETATM 6 C6 UNL 1 -7.651 -0.409 5.929 1.00 0.00 C HETATM 7 C7 UNL 1 -8.564 0.822 5.939 1.00 0.00 C HETATM 8 C8 UNL 1 -7.848 2.044 5.457 1.00 0.00 C HETATM 9 C9 UNL 1 -7.569 1.925 3.969 1.00 0.00 C HETATM 10 C10 UNL 1 -6.816 3.068 3.396 1.00 0.00 C HETATM 11 C11 UNL 1 -5.352 3.157 3.789 1.00 0.00 C HETATM 12 C12 UNL 1 -4.849 4.448 3.256 1.00 0.00 C HETATM 13 C13 UNL 1 -3.402 4.746 3.310 1.00 0.00 C HETATM 14 C14 UNL 1 -2.561 3.878 2.343 1.00 0.00 C HETATM 15 C15 UNL 1 -1.141 4.303 2.368 1.00 0.00 C HETATM 16 C16 UNL 1 -0.294 4.056 3.531 1.00 0.00 C HETATM 17 C17 UNL 1 0.085 2.637 3.783 1.00 0.00 C HETATM 18 O1 UNL 1 0.693 2.417 4.866 1.00 0.00 O HETATM 19 O2 UNL 1 -0.157 1.579 2.951 1.00 0.00 O HETATM 20 C18 UNL 1 0.297 0.257 3.269 1.00 0.00 C HETATM 21 C19 UNL 1 0.864 -0.399 2.058 1.00 0.00 C HETATM 22 O3 UNL 1 1.930 0.123 1.388 1.00 0.00 O HETATM 23 C20 UNL 1 2.118 1.314 0.764 1.00 0.00 C HETATM 24 O4 UNL 1 1.176 2.135 0.790 1.00 0.00 O HETATM 25 C21 UNL 1 3.359 1.734 0.039 1.00 0.00 C HETATM 26 C22 UNL 1 3.288 3.193 -0.343 1.00 0.00 C HETATM 27 C23 UNL 1 4.449 3.685 -1.134 1.00 0.00 C HETATM 28 C24 UNL 1 5.795 3.509 -0.529 1.00 0.00 C HETATM 29 C25 UNL 1 5.982 4.155 0.817 1.00 0.00 C HETATM 30 C26 UNL 1 7.411 3.936 1.298 1.00 0.00 C HETATM 31 C27 UNL 1 7.771 2.470 1.377 1.00 0.00 C HETATM 32 C28 UNL 1 9.212 2.392 1.906 1.00 0.00 C HETATM 33 C29 UNL 1 9.678 0.963 1.963 1.00 0.00 C HETATM 34 C30 UNL 1 8.828 0.072 2.836 1.00 0.00 C HETATM 35 C31 UNL 1 9.473 -1.314 2.748 1.00 0.00 C HETATM 36 C32 UNL 1 8.740 -2.335 3.562 1.00 0.00 C HETATM 37 C33 UNL 1 10.888 -1.170 3.276 1.00 0.00 C HETATM 38 C34 UNL 1 -0.980 -0.574 3.567 1.00 0.00 C HETATM 39 O5 UNL 1 -0.644 -1.893 3.911 1.00 0.00 O HETATM 40 P1 UNL 1 -2.199 -2.663 4.054 1.00 0.00 P HETATM 41 O6 UNL 1 -2.674 -2.472 5.451 1.00 0.00 O HETATM 42 O7 UNL 1 -1.978 -4.315 3.710 1.00 0.00 O HETATM 43 O8 UNL 1 -3.154 -1.930 2.916 1.00 0.00 O HETATM 44 C35 UNL 1 -4.081 -2.699 2.250 1.00 0.00 C HETATM 45 C36 UNL 1 -4.649 -1.773 1.125 1.00 0.00 C HETATM 46 O9 UNL 1 -3.448 -1.444 0.450 1.00 0.00 O HETATM 47 C37 UNL 1 -5.443 -2.662 0.154 1.00 0.00 C HETATM 48 O10 UNL 1 -5.484 -2.059 -1.079 1.00 0.00 O HETATM 49 P2 UNL 1 -6.276 -2.854 -2.300 1.00 0.00 P HETATM 50 O11 UNL 1 -7.377 -2.096 -2.963 1.00 0.00 O HETATM 51 O12 UNL 1 -6.855 -4.328 -1.753 1.00 0.00 O HETATM 52 O13 UNL 1 -5.031 -3.257 -3.483 1.00 0.00 O HETATM 53 C38 UNL 1 -4.213 -2.094 -3.509 1.00 0.00 C HETATM 54 C39 UNL 1 -3.013 -2.235 -4.349 1.00 0.00 C HETATM 55 C40 UNL 1 -2.045 -1.035 -4.245 1.00 0.00 C HETATM 56 O14 UNL 1 -2.458 0.179 -4.653 1.00 0.00 O HETATM 57 C41 UNL 1 -3.348 1.105 -4.216 1.00 0.00 C HETATM 58 O15 UNL 1 -3.993 0.887 -3.176 1.00 0.00 O HETATM 59 C42 UNL 1 -3.598 2.395 -4.933 1.00 0.00 C HETATM 60 C43 UNL 1 -2.659 3.425 -4.282 1.00 0.00 C HETATM 61 C44 UNL 1 -2.807 4.774 -4.913 1.00 0.00 C HETATM 62 C45 UNL 1 -1.871 5.748 -4.252 1.00 0.00 C HETATM 63 C46 UNL 1 -2.119 5.909 -2.786 1.00 0.00 C HETATM 64 C47 UNL 1 -1.129 6.928 -2.227 1.00 0.00 C HETATM 65 C48 UNL 1 -1.344 7.123 -0.745 1.00 0.00 C HETATM 66 O16 UNL 1 -2.232 -3.365 -3.838 1.00 0.00 O HETATM 67 C49 UNL 1 -1.651 -4.211 -4.754 1.00 0.00 C HETATM 68 O17 UNL 1 -1.827 -3.966 -5.979 1.00 0.00 O HETATM 69 C50 UNL 1 -0.824 -5.387 -4.356 1.00 0.00 C HETATM 70 C51 UNL 1 0.130 -5.658 -5.532 1.00 0.00 C HETATM 71 C52 UNL 1 1.035 -4.411 -5.696 1.00 0.00 C HETATM 72 C53 UNL 1 1.978 -4.579 -6.818 1.00 0.00 C HETATM 73 C54 UNL 1 2.877 -3.510 -7.229 1.00 0.00 C HETATM 74 C55 UNL 1 3.879 -2.895 -6.342 1.00 0.00 C HETATM 75 C56 UNL 1 3.431 -2.114 -5.167 1.00 0.00 C HETATM 76 C57 UNL 1 4.490 -1.575 -4.273 1.00 0.00 C HETATM 77 C58 UNL 1 5.258 -2.388 -3.381 1.00 0.00 C HETATM 78 C59 UNL 1 6.039 -3.580 -3.575 1.00 0.00 C HETATM 79 C60 UNL 1 5.454 -4.898 -3.871 1.00 0.00 C HETATM 80 C61 UNL 1 6.647 -5.881 -3.997 1.00 0.00 C HETATM 81 C62 UNL 1 7.454 -5.949 -2.736 1.00 0.00 C HETATM 82 H1 UNL 1 -2.034 0.017 6.783 1.00 0.00 H HETATM 83 H2 UNL 1 -3.516 0.098 5.792 1.00 0.00 H HETATM 84 H3 UNL 1 -2.891 1.566 6.699 1.00 0.00 H HETATM 85 H4 UNL 1 -4.546 0.999 8.240 1.00 0.00 H HETATM 86 H5 UNL 1 -3.098 0.183 8.824 1.00 0.00 H HETATM 87 H6 UNL 1 -3.887 -2.000 8.121 1.00 0.00 H HETATM 88 H7 UNL 1 -5.166 -1.116 8.995 1.00 0.00 H HETATM 89 H8 UNL 1 -6.182 -2.240 7.224 1.00 0.00 H HETATM 90 H9 UNL 1 -5.134 -1.482 5.956 1.00 0.00 H HETATM 91 H10 UNL 1 -7.030 -0.189 7.986 1.00 0.00 H HETATM 92 H11 UNL 1 -6.007 0.778 6.813 1.00 0.00 H HETATM 93 H12 UNL 1 -7.277 -0.646 4.943 1.00 0.00 H HETATM 94 H13 UNL 1 -8.270 -1.242 6.306 1.00 0.00 H HETATM 95 H14 UNL 1 -9.388 0.588 5.237 1.00 0.00 H HETATM 96 H15 UNL 1 -8.996 0.918 6.934 1.00 0.00 H HETATM 97 H16 UNL 1 -6.947 2.306 5.999 1.00 0.00 H HETATM 98 H17 UNL 1 -8.561 2.906 5.624 1.00 0.00 H HETATM 99 H18 UNL 1 -7.023 0.964 3.794 1.00 0.00 H HETATM 100 H19 UNL 1 -8.570 1.899 3.439 1.00 0.00 H HETATM 101 H20 UNL 1 -6.850 2.964 2.285 1.00 0.00 H HETATM 102 H21 UNL 1 -7.296 4.032 3.730 1.00 0.00 H HETATM 103 H22 UNL 1 -5.303 3.078 4.884 1.00 0.00 H HETATM 104 H23 UNL 1 -4.773 2.325 3.336 1.00 0.00 H HETATM 105 H24 UNL 1 -5.401 5.290 3.779 1.00 0.00 H HETATM 106 H25 UNL 1 -5.199 4.518 2.177 1.00 0.00 H HETATM 107 H26 UNL 1 -3.046 4.491 4.351 1.00 0.00 H HETATM 108 H27 UNL 1 -3.169 5.813 3.157 1.00 0.00 H HETATM 109 H28 UNL 1 -2.730 2.811 2.565 1.00 0.00 H HETATM 110 H29 UNL 1 -2.976 4.058 1.334 1.00 0.00 H HETATM 111 H30 UNL 1 -1.189 5.459 2.275 1.00 0.00 H HETATM 112 H31 UNL 1 -0.613 4.032 1.419 1.00 0.00 H HETATM 113 H32 UNL 1 0.621 4.689 3.449 1.00 0.00 H HETATM 114 H33 UNL 1 -0.814 4.395 4.470 1.00 0.00 H HETATM 115 H34 UNL 1 0.873 0.193 4.188 1.00 0.00 H HETATM 116 H35 UNL 1 -0.024 -0.632 1.396 1.00 0.00 H HETATM 117 H36 UNL 1 1.172 -1.442 2.400 1.00 0.00 H HETATM 118 H37 UNL 1 3.392 1.133 -0.890 1.00 0.00 H HETATM 119 H38 UNL 1 4.264 1.506 0.622 1.00 0.00 H HETATM 120 H39 UNL 1 3.113 3.819 0.572 1.00 0.00 H HETATM 121 H40 UNL 1 2.377 3.378 -0.979 1.00 0.00 H HETATM 122 H41 UNL 1 4.288 4.797 -1.301 1.00 0.00 H HETATM 123 H42 UNL 1 4.381 3.266 -2.166 1.00 0.00 H HETATM 124 H43 UNL 1 6.550 3.889 -1.274 1.00 0.00 H HETATM 125 H44 UNL 1 5.971 2.415 -0.372 1.00 0.00 H HETATM 126 H45 UNL 1 5.295 3.665 1.526 1.00 0.00 H HETATM 127 H46 UNL 1 5.738 5.233 0.810 1.00 0.00 H HETATM 128 H47 UNL 1 8.088 4.414 0.566 1.00 0.00 H HETATM 129 H48 UNL 1 7.499 4.358 2.323 1.00 0.00 H HETATM 130 H49 UNL 1 7.743 1.976 0.367 1.00 0.00 H HETATM 131 H50 UNL 1 7.111 1.916 2.071 1.00 0.00 H HETATM 132 H51 UNL 1 9.826 2.996 1.210 1.00 0.00 H HETATM 133 H52 UNL 1 9.191 2.792 2.939 1.00 0.00 H HETATM 134 H53 UNL 1 10.730 0.979 2.308 1.00 0.00 H HETATM 135 H54 UNL 1 9.729 0.521 0.923 1.00 0.00 H HETATM 136 H55 UNL 1 7.792 0.040 2.419 1.00 0.00 H HETATM 137 H56 UNL 1 8.881 0.430 3.869 1.00 0.00 H HETATM 138 H57 UNL 1 9.434 -1.613 1.688 1.00 0.00 H HETATM 139 H58 UNL 1 8.596 -2.084 4.613 1.00 0.00 H HETATM 140 H59 UNL 1 9.305 -3.288 3.505 1.00 0.00 H HETATM 141 H60 UNL 1 7.743 -2.527 3.095 1.00 0.00 H HETATM 142 H61 UNL 1 10.864 -0.344 4.035 1.00 0.00 H HETATM 143 H62 UNL 1 11.609 -0.860 2.497 1.00 0.00 H HETATM 144 H63 UNL 1 11.263 -2.104 3.752 1.00 0.00 H HETATM 145 H64 UNL 1 -1.555 -0.133 4.376 1.00 0.00 H HETATM 146 H65 UNL 1 -1.627 -0.639 2.669 1.00 0.00 H HETATM 147 H66 UNL 1 -1.040 -4.526 3.915 1.00 0.00 H HETATM 148 H67 UNL 1 -3.561 -3.550 1.778 1.00 0.00 H HETATM 149 H68 UNL 1 -4.893 -2.954 2.932 1.00 0.00 H HETATM 150 H69 UNL 1 -5.224 -1.024 1.540 1.00 0.00 H HETATM 151 H70 UNL 1 -3.251 -2.167 -0.227 1.00 0.00 H HETATM 152 H71 UNL 1 -6.392 -2.963 0.588 1.00 0.00 H HETATM 153 H72 UNL 1 -4.805 -3.590 0.045 1.00 0.00 H HETATM 154 H73 UNL 1 -7.442 -4.262 -0.964 1.00 0.00 H HETATM 155 H74 UNL 1 -4.045 -1.721 -2.494 1.00 0.00 H HETATM 156 H75 UNL 1 -4.916 -1.354 -4.026 1.00 0.00 H HETATM 157 H76 UNL 1 -3.122 -2.369 -5.430 1.00 0.00 H HETATM 158 H77 UNL 1 -1.124 -1.323 -4.806 1.00 0.00 H HETATM 159 H78 UNL 1 -1.812 -0.985 -3.142 1.00 0.00 H HETATM 160 H79 UNL 1 -3.359 2.238 -5.995 1.00 0.00 H HETATM 161 H80 UNL 1 -4.642 2.717 -4.858 1.00 0.00 H HETATM 162 H81 UNL 1 -1.636 3.041 -4.485 1.00 0.00 H HETATM 163 H82 UNL 1 -2.899 3.487 -3.214 1.00 0.00 H HETATM 164 H83 UNL 1 -3.844 5.167 -4.817 1.00 0.00 H HETATM 165 H84 UNL 1 -2.522 4.741 -6.007 1.00 0.00 H HETATM 166 H85 UNL 1 -1.976 6.771 -4.713 1.00 0.00 H HETATM 167 H86 UNL 1 -0.797 5.456 -4.442 1.00 0.00 H HETATM 168 H87 UNL 1 -1.957 4.943 -2.224 1.00 0.00 H HETATM 169 H88 UNL 1 -3.153 6.220 -2.574 1.00 0.00 H HETATM 170 H89 UNL 1 -0.094 6.608 -2.479 1.00 0.00 H HETATM 171 H90 UNL 1 -1.283 7.911 -2.726 1.00 0.00 H HETATM 172 H91 UNL 1 -1.232 8.185 -0.442 1.00 0.00 H HETATM 173 H92 UNL 1 -2.332 6.800 -0.408 1.00 0.00 H HETATM 174 H93 UNL 1 -0.600 6.521 -0.151 1.00 0.00 H HETATM 175 H94 UNL 1 -0.215 -5.219 -3.464 1.00 0.00 H HETATM 176 H95 UNL 1 -1.410 -6.316 -4.235 1.00 0.00 H HETATM 177 H96 UNL 1 -0.487 -5.826 -6.425 1.00 0.00 H HETATM 178 H97 UNL 1 0.780 -6.514 -5.354 1.00 0.00 H HETATM 179 H98 UNL 1 1.661 -4.507 -4.745 1.00 0.00 H HETATM 180 H99 UNL 1 0.405 -3.548 -5.732 1.00 0.00 H HETATM 181 HA0 UNL 1 2.549 -5.558 -6.717 1.00 0.00 H HETATM 182 HA1 UNL 1 1.320 -4.819 -7.731 1.00 0.00 H HETATM 183 HA2 UNL 1 2.254 -2.681 -7.731 1.00 0.00 H HETATM 184 HA3 UNL 1 3.491 -3.941 -8.112 1.00 0.00 H HETATM 185 HA4 UNL 1 4.782 -3.506 -6.225 1.00 0.00 H HETATM 186 HA5 UNL 1 4.357 -2.044 -7.047 1.00 0.00 H HETATM 187 HA6 UNL 1 2.827 -1.236 -5.613 1.00 0.00 H HETATM 188 HA7 UNL 1 2.656 -2.609 -4.541 1.00 0.00 H HETATM 189 HA8 UNL 1 3.927 -0.786 -3.621 1.00 0.00 H HETATM 190 HA9 UNL 1 5.119 -0.844 -4.894 1.00 0.00 H HETATM 191 HB0 UNL 1 4.546 -2.610 -2.452 1.00 0.00 H HETATM 192 HB1 UNL 1 5.974 -1.665 -2.764 1.00 0.00 H HETATM 193 HB2 UNL 1 6.859 -3.421 -4.339 1.00 0.00 H HETATM 194 HB3 UNL 1 6.660 -3.744 -2.614 1.00 0.00 H HETATM 195 HB4 UNL 1 4.877 -5.324 -2.995 1.00 0.00 H HETATM 196 HB5 UNL 1 4.891 -5.065 -4.776 1.00 0.00 H HETATM 197 HB6 UNL 1 7.245 -5.602 -4.901 1.00 0.00 H HETATM 198 HB7 UNL 1 6.234 -6.881 -4.217 1.00 0.00 H HETATM 199 HB8 UNL 1 8.382 -5.330 -2.932 1.00 0.00 H HETATM 200 HB9 UNL 1 6.949 -5.593 -1.838 1.00 0.00 H HETATM 201 HC0 UNL 1 7.840 -6.988 -2.537 1.00 0.00 H CONECT 1 2 82 83 84CONECT 2 3 85 86CONECT 3 4 87 88CONECT 4 5 89 90CONECT 5 6 91 92CONECT 6 7 93 94CONECT 7 8 95 96CONECT 8 9 97 98CONECT 9 10 99 100CONECT 10 11 101 102CONECT 11 12 103 104CONECT 12 13 105 106CONECT 13 14 107 108CONECT 14 15 109 110CONECT 15 16 111 112CONECT 16 17 113 114CONECT 17 18 18 19CONECT 19 20CONECT 20 21 38 115CONECT 21 22 116 117CONECT 22 23CONECT 23 24 24 25CONECT 25 26 118 119CONECT 26 27 120 121CONECT 27 28 122 123CONECT 28 29 124 125CONECT 29 30 126 127CONECT 30 31 128 129CONECT 31 32 130 131CONECT 32 33 132 133CONECT 33 34 134 135CONECT 34 35 136 137CONECT 35 36 37 138CONECT 36 139 140 141CONECT 37 142 143 144CONECT 38 39 145 146CONECT 39 40CONECT 40 41 41 42 43CONECT 42 147CONECT 43 44CONECT 44 45 148 149CONECT 45 46 47 150CONECT 46 151CONECT 47 48 152 153CONECT 48 49CONECT 49 50 50 51 52CONECT 51 154CONECT 52 53CONECT 53 54 155 156CONECT 54 55 66 157CONECT 55 56 158 159CONECT 56 57CONECT 57 58 58 59CONECT 59 60 160 161CONECT 60 61 162 163CONECT 61 62 164 165CONECT 62 63 166 167CONECT 63 64 168 169CONECT 64 65 170 171CONECT 65 172 173 174CONECT 66 67CONECT 67 68 68 69CONECT 69 70 175 176CONECT 70 71 177 178CONECT 71 72 179 180CONECT 72 73 181 182CONECT 73 74 183 184CONECT 74 75 185 186CONECT 75 76 187 188CONECT 76 77 189 190CONECT 77 78 191 192CONECT 78 79 193 194CONECT 79 80 195 196CONECT 80 81 197 198CONECT 81 199 200 201END

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SMILES for HMDB0120946 (CL(8:0/14:0/i-14:0/17:0))

[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC

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INCHI for HMDB0120946 (CL(8:0/14:0/i-14:0/17:0))

InChI=1S/C62H120O17P2/c1-6-9-12-15-17-19-21-22-23-25-27-33-38-43-48-62(67)79-58(52-73-60(65)46-41-36-31-29-28-30-35-39-44-55(4)5)54-77-81(70,71)75-50-56(63)49-74-80(68,69)76-53-57(51-72-59(64)45-40-34-14-11-8-3)78-61(66)47-42-37-32-26-24-20-18-16-13-10-7-2/h55-58,63H,6-54H2,1-5H3,(H,68,69)(H,70,71)/t56-,57+,58+/m0/s1

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Structure for HMDB0120946 (CL(8:0/14:0/i-14:0/17:0))

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3D Structure for HMDB0120946 (CL(8:0/14:0/i-14:0/17:0))

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Synonyms

Value	Source
[(2R)-2-(Heptadecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-(octanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinate	Generator
1'-[1-capryloyl-2-tetradecanoyl-sn-glycero-3-phospho],3'-[1,2-diisotetradecanoyl-rac-glycero-3-phospho]-glycerol	Lipid Annotator, HMDB
Cardiolipin(8:0/14:0/i-14:0/i-14:0)	Lipid Annotator, HMDB
CL(50:0)	Lipid Annotator, HMDB
CL(1'-[8:0/14:0],3'-[i-14:0/i-14:0])	Lipid Annotator, HMDB
CL(8:0/14:0/i-14:0/17:0)	Lipid Annotator
1'-[1-octanoyl-2-myristoyl-sn-glycero-3-phospho],3'-[1,2-diisotetradecanoyl-rac-glycero-3-phospho]-glycerol	Lipid Annotator, HMDB
CL(8:0/14:0/i-14:0/i-14:0)	Lipid Annotator, HMDB
Cardiolipin(50:0)	Lipid Annotator, HMDB

Chemical FormulaC₆₂H₁₂₀O₁₇P₂Average Molecular Weight1199.573Monoisotopic Molecular Weight1198.8000764IUPAC Name[(2R)-2-(heptadecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propoxy][(2S)-2-hydroxy-3-({hydroxy[(2R)-3-(octanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acidTraditional Name(2R)-2-(heptadecanoyloxy)-3-[(12-methyltridecanoyl)oxy]propoxy((2S)-2-hydroxy-3-{[hydroxy((2R)-3-(octanoyloxy)-2-(tetradecanoyloxy)propoxy)phosphoryl]oxy}propoxy)phosphinic acidCAS Registry NumberNot AvailableSMILES

[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C62H120O17P2/c1-6-9-12-15-17-19-21-22-23-25-27-33-38-43-48-62(67)79-58(52-73-60(65)46-41-36-31-29-28-30-35-39-44-55(4)5)54-77-81(70,71)75-50-56(63)49-74-80(68,69)76-53-57(51-72-59(64)45-40-34-14-11-8-3)78-61(66)47-42-37-32-26-24-20-18-16-13-10-7-2/h55-58,63H,6-54H2,1-5H3,(H,68,69)(H,70,71)/t56-,57+,58+/m0/s1

InChI KeyQWXXKCWEBZXDDX-FOCARYSPSA-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 Parents

Substituents

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 effect

Health effect

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

Disposition

Biological location

Inner mitochondrial membrane&nbsp(PMID: 31315173)

Process

Naturally occurring process

Apoptosis&nbsp(PMID: 19368971)

Apoptosis&nbsp(PMID: 19368971)

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

Role

Biological role

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

Apoptosis&nbsp(PMID: 19368971)

Cholesterol translocation&nbsp(PMID: 11111099)

Physical PropertiesStateSolidExperimental Molecular Properties

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

Experimental Chromatographic PropertiesNot AvailablePredicted Molecular Properties

Property	Value	Source
logP	8.1	ALOGPS
logP	18.67	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	236.95 Å²	ChemAxon
Rotatable Bond Count	66	ChemAxon
Refractivity	319.44 m³·mol⁻¹	ChemAxon
Polarizability	140.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	368.588	30932474
DeepCCS	[M-H]-	365.791	30932474
DeepCCS	[M-2H]-	400.4	30932474
DeepCCS	[M+Na]+	375.77	30932474
AllCCS	[M+H]+	373.4	32859911
AllCCS	[M+H-H2O]+	373.7	32859911
AllCCS	[M+NH4]+	373.0	32859911
AllCCS	[M+Na]+	372.9	32859911
AllCCS	[M-H]-	353.3	32859911
AllCCS	[M+Na-2H]-	358.4	32859911
AllCCS	[M+HCOO]-	364.0	32859911

Not Available

General References

Houtkooper RH, Vaz FM: Cardiolipin, the heart of mitochondrial metabolism. Cell Mol Life Sci. 2008 Aug;65(16):2493-506. doi: 10.1007/s00018-008-8030-5. [PubMed:18425414 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Schlame M, Ren M: The role of cardiolipin in the structural organization of mitochondrial membranes. Biochim Biophys Acta. 2009 Oct;1788(10):2080-3. doi: 10.1016/j.bbamem.2009.04.019. Epub 2009 May 4. [PubMed:19413994 ]
Schlame M, Rua D, Greenberg ML: The biosynthesis and functional role of cardiolipin. Prog Lipid Res. 2000 May;39(3):257-88. [PubMed:10799718 ]
McMillin JB, Dowhan W: Cardiolipin and apoptosis. Biochim Biophys Acta. 2002 Dec 30;1585(2-3):97-107. [PubMed:12531542 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.