Showing metabocard for CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)) (HMDB0315881)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-12-21 00:14:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 20:16:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0315881 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)) contains one chain of (9Z-octadecenoyl) at the C1 position, one chain of (11Z,14Z-eicosadienoyl) at the C2 position, one chain of octadecanoic acid at the C3 position, one chain of (11Z,14Z,17Z-eicosatrienoyl) at the C4 position fatty acids. 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), an 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 HMDB0315881 (CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)))CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)) Mrv1652312212101222D 106105 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 1 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 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 27.5639 -7.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5238 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8097 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0956 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3815 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6674 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9532 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2391 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5250 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8109 -4.8616 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 16.2121 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4979 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7838 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9588 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2447 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5306 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8165 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1024 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3883 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4877 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7735 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0594 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3453 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6312 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9171 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2030 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 14.4653 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7511 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0370 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2120 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4979 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7838 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9588 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2447 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5306 -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 26 1 6 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 7 6 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 10 27 1 0 0 0 0 11 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 5 1 0 0 0 0 13 9 1 0 0 0 0 17 16 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 20 67 1 0 0 0 0 21 86 1 0 0 0 0 23 4 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 19 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 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 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 0 84 85 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 M END 3D SDF for HMDB0315881 (CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)))CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)) Mrv1652312212101222D 106105 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 1 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 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 27.5639 -7.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5238 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8097 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0956 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3815 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6674 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9532 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2391 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5250 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8109 -4.8616 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 16.2121 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4979 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7838 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9588 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2447 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5306 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8165 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1024 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3883 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4877 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7735 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0594 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3453 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6312 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9171 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2030 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 14.4653 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7511 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0370 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2120 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4979 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7838 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9588 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2447 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5306 -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 26 1 6 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 7 6 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 1 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 10 27 1 0 0 0 0 11 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 5 1 0 0 0 0 13 9 1 0 0 0 0 17 16 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 1 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 20 67 1 0 0 0 0 21 86 1 0 0 0 0 23 4 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 19 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 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 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 0 84 85 1 0 0 0 0 86 87 2 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 103104 2 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 M END > <DATABASE_ID> HMDB0315881 > <DATABASE_NAME> hmdb > <SMILES> [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OC[C@H](O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC > <INCHI_IDENTIFIER> InChI=1S/C85H154O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-71-84(89)101-80(75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(76-96-83(88)70-66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-26,33-34,36-38,42,79-81,86H,5-8,10-12,14-20,23-24,27-32,35,39-41,43-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,25-21-,26-22-,37-33-,38-34-,42-36-/t79-,80+,81+/m0/s1 > <INCHI_KEY> VJSKSTYJKUIAHL-OSHGMZFKSA-N > <FORMULA> C85H154O17P2 > <MOLECULAR_WEIGHT> 1510.098 > <EXACT_MASS> 1509.066127495 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 258 > <JCHEM_AVERAGE_POLARIZABILITY> 182.3497819736666 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid > <ALOGPS_LOGP> 9.21 > <JCHEM_LOGP> 26.876411101333332 > <ALOGPS_LOGS> -7.26 > <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> 236.95 > <JCHEM_REFRACTIVITY> 432.01329999999984 > <JCHEM_ROTATABLE_BOND_COUNT> 84 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.25e-05 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for HMDB0315881 (CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)))HEADER PROTEIN 21-DEC-21 NONE TITLE NULL COMPND MOLECULE: CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-DEC-21 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 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 46.177 -8.809 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 51.559 -9.845 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 44.382 -9.845 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 46.466 -11.369 0.000 0.00 0.00 O+0 HETATM 12 H UNK 0 49.428 -11.448 0.000 0.00 0.00 H+0 HETATM 13 P UNK 0 53.848 -9.088 0.000 0.00 0.00 P+0 HETATM 14 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 53.848 -6.668 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 46.557 -17.306 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 44.762 -18.342 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 42.968 -17.306 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 43.206 -19.918 0.000 0.00 0.00 O+0 HETATM 22 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0 HETATM 23 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0 HETATM 24 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 51.453 -14.080 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 40.382 -9.075 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 39.049 -9.846 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 37.716 -9.075 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 35.050 -9.075 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 33.717 -9.846 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 32.384 -9.075 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 30.844 -9.075 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 29.511 -9.846 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 28.178 -9.075 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 26.845 -9.846 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 25.512 -9.075 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 24.179 -9.846 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 22.846 -9.075 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 21.513 -9.846 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 20.180 -9.075 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 30.263 -12.139 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 28.929 -11.367 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 27.596 -12.139 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 26.056 -12.139 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 24.723 -11.367 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 23.391 -12.139 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 22.057 -11.367 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 20.724 -12.139 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 19.391 -11.367 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 19.845 -18.343 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 18.512 -17.572 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 17.179 -18.343 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 27.002 -20.688 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 25.669 -19.917 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 24.336 -20.688 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 22.796 -20.688 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 21.463 -19.917 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 20.130 -20.688 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 18.590 -20.688 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 17.257 -19.917 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 15.924 -20.688 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 26 3 CONECT 3 2 5 CONECT 4 1 23 CONECT 5 3 13 CONECT 6 7 9 CONECT 7 6 11 12 8 CONECT 8 7 10 CONECT 9 6 13 CONECT 10 8 27 CONECT 11 7 46 CONECT 12 7 CONECT 13 14 15 5 9 CONECT 14 13 CONECT 15 13 CONECT 16 17 19 CONECT 17 16 21 22 18 CONECT 18 17 20 CONECT 19 16 23 CONECT 20 18 67 CONECT 21 17 86 CONECT 22 17 CONECT 23 4 24 25 19 CONECT 24 23 CONECT 25 23 CONECT 26 2 CONECT 27 10 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 CONECT 46 11 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 CONECT 67 20 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 85 CONECT 85 84 CONECT 86 21 87 88 CONECT 87 86 CONECT 88 86 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 MASTER 0 0 0 0 0 0 0 0 106 0 210 0 END SMILES for HMDB0315881 (CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)))[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OC[C@H](O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC INCHI for HMDB0315881 (CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z)))InChI=1S/C85H154O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-71-84(89)101-80(75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(76-96-83(88)70-66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-26,33-34,36-38,42,79-81,86H,5-8,10-12,14-20,23-24,27-32,35,39-41,43-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,25-21-,26-22-,37-33-,38-34-,42-36-/t79-,80+,81+/m0/s1 3D Structure for HMDB0315881 (CL(18:1(9Z)/20:2(11Z,14Z)/18:0/20:3(11Z,14Z,17Z))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C85H154O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1510.098 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1509.066127495 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OC[C@H](O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C85H154O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-47-51-55-59-63-67-71-84(89)101-80(75-95-82(87)69-65-61-57-53-49-45-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(76-96-83(88)70-66-62-58-54-50-46-42-36-32-28-24-20-16-12-8-4)102-85(90)72-68-64-60-56-52-48-44-40-38-34-30-26-22-18-14-10-6-2/h9,13,21-22,25-26,33-34,36-38,42,79-81,86H,5-8,10-12,14-20,23-24,27-32,35,39-41,43-78H2,1-4H3,(H,91,92)(H,93,94)/b13-9-,25-21-,26-22-,37-33-,38-34-,42-36-/t79-,80+,81+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VJSKSTYJKUIAHL-OSHGMZFKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Health effect
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Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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