Showing metabocard for CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)) (HMDB0089931)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-05-17 05:05:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:09:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0089931 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)) is a cardiolipin (CL). Cardiolipins are sometimes called 'double' phospholipids because they have four fatty acid tails, instead of the usual two. They are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,3-diacylglyerol 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. CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)) contains two chains of 11-methyldodecanoic acid at the C1 and C3 positions, one chain of 10-methylundecanoic acid at the C2 position, one chain of (9Z,11Z-octadecadienoyl) 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 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 ). Cardiolipins (bisphosphatidyl glycerol) are an important component of the inner mitochondrial membrane, where they constitute about 20% of the total lipid. While most lipids are made in the endoplasmic reticulum, cardiolipin is synthesized on the matrix side of the inner mitochondrial membrane and are important for mitochondrial respiratory capacity. They are highly abundant in metabolically active cells (heart, muscle) and play an important role in the blood clotting process. Tafazzin is an important enzyme in the remodeling of cardiolipins, and in contrast to cardiolipin synthase, it shows strong acyl specificity. This suggests that the specificity in cardiolipin composition is achieved through the remodeling steps. Mutation in the tafazzin gene disrupts the remodeling of cardiolipins and is the cause of Barth syndrome (BTHS), an X-linked human disease (PMID: 16973164 ). BTHS patients seem to lack acyl specificity. As a result, there are many potential cardiolipin species that can exist (PMID: 16226238 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0089931 (CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)))1'-[1-11-methyldodecanoyl,2-10-methylundecanoyl-sn-glycero-3-phospho],3'-[1-11-methyldodecanoyl,2-(9Z,11Z-octadecadienoyl)-sn-glycero-3-phospho]-sn-glycerol CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)) Mrv1652308091915252D 87 86 0 0 0 0 999 V2000 28.9804 -8.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3986 -7.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9260 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4530 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3442 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2255 -7.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5641 -7.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6989 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7376 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6212 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7764 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8928 -6.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4797 -6.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8475 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.9761 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8475 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9412 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9800 -9.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0188 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9024 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0576 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1460 -10.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7329 -10.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1287 -9.3529 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1287 -8.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7092 -10.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0619 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0619 -4.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3478 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6337 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9195 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2054 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4913 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7772 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0631 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3489 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6348 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9207 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2066 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2066 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1784 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1784 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4643 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7502 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0360 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3219 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6078 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8937 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1796 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4654 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7513 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0372 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0372 -5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3431 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3431 -8.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6290 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9149 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2007 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4866 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7725 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0584 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3443 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6301 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9160 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2019 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4878 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4878 -9.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4316 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4316 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7175 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0034 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2892 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5751 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8610 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1469 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4328 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7186 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8936 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1795 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3545 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6404 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9263 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2121 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4980 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7839 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0698 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 2 6 1 1 0 0 0 2 7 1 6 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 9 13 1 6 0 0 0 9 14 1 1 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 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 19 23 1 6 0 0 0 19 24 1 1 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 12 28 1 0 0 0 0 22 55 1 0 0 0 0 13 42 1 0 0 0 0 23 69 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 42 43 2 0 0 0 0 42 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 52 54 1 0 0 0 0 55 56 2 0 0 0 0 55 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 66 68 1 0 0 0 0 69 70 2 0 0 0 0 69 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 2 0 0 0 0 79 80 1 0 0 0 0 80 81 2 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 M END 3D MOL for HMDB0089931 (CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)))HMDB0089931
RDKit 3D
CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z))
206205 0 0 0 0 0 0 0 0999 V2000
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1.6549 -9.3270 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1955 -7.0153 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5281 -8.5780 -3.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9600 -9.1544 -2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4740 -9.8666 -3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7128 -8.5726 -2.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 -7.7853 -4.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 -6.7538 -2.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3405 0.0923 -3.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 -0.3187 -3.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4255 3.4480 -6.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7162 2.2462 -5.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9054 3.7297 -5.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2509 4.8534 -3.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3388 5.0415 -3.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4369 2.2431 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8447 2.9061 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2388 3.0342 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9989 4.1649 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0487 2.4147 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8263 3.1518 4.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6752 5.5010 3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7597 5.0224 4.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3103 7.1232 1.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 5.4604 1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 6.2736 4.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1435 4.5941 3.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 6.2169 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7708 4.4709 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 5.4971 4.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9358 3.8659 4.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2275 4.3535 5.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0636 3.7846 3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3423 6.7856 4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5314 5.9396 2.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 6.7054 3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1744 5.8949 5.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6787 3.6505 4.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0095 4.7826 4.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4759 3.8841 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7535 5.1043 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2062 3.5904 2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0180 0.9308 2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8279 1.8917 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5578 1.7125 3.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8894 2.4039 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2742 2.1052 0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9581 3.7491 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8665 0.9695 5.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8690 -0.2056 4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3787 2.1507 2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3495 0.9206 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 0.4879 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 0.4035 3.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2963 -1.7704 3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3432 -1.5845 3.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -1.2796 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5442 -2.8776 1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 -0.7844 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5799 -2.4257 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -3.5968 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 -2.2263 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2119 -1.5915 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6570 -3.2958 -1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6894 -2.3559 -3.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0127 -5.1827 -3.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 -4.7210 -2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6050 -4.4229 -3.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 -3.8987 -5.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 -3.6358 -3.9548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2805 -2.2114 -4.8235 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 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 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
21 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
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
54 71 1 0
71 72 1 0
72 73 2 0
72 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
82 84 1 0
1 85 1 0
1 86 1 0
1 87 1 0
2 88 1 0
2 89 1 0
3 90 1 0
3 91 1 0
4 92 1 0
4 93 1 0
5 94 1 0
5 95 1 0
6 96 1 0
6 97 1 0
7 98 1 0
8 99 1 0
9100 1 0
10101 1 0
11102 1 0
11103 1 0
12104 1 0
12105 1 0
13106 1 0
13107 1 0
14108 1 0
14109 1 0
15110 1 0
15111 1 0
16112 1 0
16113 1 0
17114 1 0
17115 1 0
21116 1 1
22117 1 0
22118 1 0
26119 1 0
26120 1 0
27121 1 0
27122 1 0
28123 1 0
28124 1 0
29125 1 0
29126 1 0
30127 1 0
30128 1 0
31129 1 0
31130 1 0
32131 1 0
32132 1 0
33133 1 0
33134 1 0
34135 1 0
34136 1 0
35137 1 0
36138 1 0
36139 1 0
36140 1 0
37141 1 0
37142 1 0
37143 1 0
38144 1 0
38145 1 0
42146 1 0
44147 1 0
44148 1 0
45149 1 0
46150 1 0
47151 1 0
47152 1 0
51153 1 0
53154 1 0
53155 1 0
54156 1 1
55157 1 0
55158 1 0
59159 1 0
59160 1 0
60161 1 0
60162 1 0
61163 1 0
61164 1 0
62165 1 0
62166 1 0
63167 1 0
63168 1 0
64169 1 0
64170 1 0
65171 1 0
65172 1 0
66173 1 0
66174 1 0
67175 1 0
67176 1 0
68177 1 0
69178 1 0
69179 1 0
69180 1 0
70181 1 0
70182 1 0
70183 1 0
74184 1 0
74185 1 0
75186 1 0
75187 1 0
76188 1 0
76189 1 0
77190 1 0
77191 1 0
78192 1 0
78193 1 0
79194 1 0
79195 1 0
80196 1 0
80197 1 0
81198 1 0
81199 1 0
82200 1 0
83201 1 0
83202 1 0
83203 1 0
84204 1 0
84205 1 0
84206 1 0
M END
3D SDF for HMDB0089931 (CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)))
1'-[1-11-methyldodecanoyl,2-10-methylundecanoyl-sn-glycero-3-phospho],3'-[1-11-methyldodecanoyl,2-(9Z,11Z-octadecadienoyl)-sn-glycero-3-phospho]-sn-glycerol CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z))
Mrv1652308091915252D
87 86 0 0 0 0 999 V2000
28.9804 -8.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3986 -7.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.9260 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4530 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3442 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2255 -7.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5641 -7.5432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6600 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6989 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7376 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6212 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7764 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8928 -6.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4797 -6.1327 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.8475 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.9761 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8475 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9412 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9800 -9.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0188 -9.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9024 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0576 -9.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1460 -10.6706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7329 -10.7129 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1287 -9.3529 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.1287 -8.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7092 -10.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0619 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0619 -4.0902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3478 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6337 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9195 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2054 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4913 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7772 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0631 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3489 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6348 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9207 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2066 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2066 -4.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1784 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1784 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4643 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7502 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0360 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3219 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6078 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8937 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1796 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4654 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7513 -6.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0372 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0372 -5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3431 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3431 -8.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6290 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9149 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2007 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4866 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7725 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0584 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3443 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6301 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9160 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2019 -9.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4878 -9.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4878 -9.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4316 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4316 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7175 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0034 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2892 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5751 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8610 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1469 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4328 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7186 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8936 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1795 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3545 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6404 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9263 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2121 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4980 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7839 -11.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0698 -10.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 1 0 0 0
2 7 1 6 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
9 13 1 6 0 0 0
9 14 1 1 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
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
19 23 1 6 0 0 0
19 24 1 1 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
12 28 1 0 0 0 0
22 55 1 0 0 0 0
13 42 1 0 0 0 0
23 69 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
42 43 2 0 0 0 0
42 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
52 54 1 0 0 0 0
55 56 2 0 0 0 0
55 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
66 68 1 0 0 0 0
69 70 2 0 0 0 0
69 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 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 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
M END
> <DATABASE_ID>
HMDB0089931
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCC\C=C/C=C\CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C65H122O17P2/c1-8-9-10-11-12-13-14-15-16-17-18-19-24-34-41-48-64(69)81-60(52-75-62(67)46-39-32-25-20-22-29-36-43-56(2)3)54-79-83(71,72)77-50-59(66)51-78-84(73,74)80-55-61(82-65(70)49-42-35-28-27-31-38-45-58(6)7)53-76-63(68)47-40-33-26-21-23-30-37-44-57(4)5/h13-16,56-61,66H,8-12,17-55H2,1-7H3,(H,71,72)(H,73,74)/b14-13-,16-15-/t59-,60-,61-/m1/s1
> <INCHI_KEY>
XYUCJCHZYUJGOJ-FFVSWHPOSA-N
> <FORMULA>
C65H122O17P2
> <MOLECULAR_WEIGHT>
1237.622
> <EXACT_MASS>
1236.815726464
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
206
> <JCHEM_AVERAGE_POLARIZABILITY>
144.12453797602703
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
7.82
> <JCHEM_LOGP>
18.960075722
> <ALOGPS_LOGS>
-7.01
> <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>
335.36969999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
65
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.20e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0089931 (CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)))HMDB0089931
RDKit 3D
CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z))
206205 0 0 0 0 0 0 0 0999 V2000
-5.2968 -4.0607 -4.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5865 -3.9570 -3.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1681 -5.3037 -2.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4956 -5.0326 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2893 -4.7297 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7096 -4.1749 0.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6299 -3.0396 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2958 -1.7673 0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9968 -1.3786 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 -0.0672 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6289 0.9290 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3024 1.6745 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1955 2.6397 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0089931 (CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)))HEADER PROTEIN 09-AUG-19 NONE TITLE NULL COMPND MOLECULE: 1'-[1-11-methyldodecanoyl,2-10-methylundecanoyl-sn SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-AUG-19 0 HETATM 1 C UNK 0 54.097 -16.520 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 53.011 -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 -14.224 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 51.453 -14.081 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 51.560 -9.845 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 44.383 -9.845 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 46.467 -11.369 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 49.429 -11.448 0.000 0.00 0.00 H+0 HETATM 15 P UNK 0 53.849 -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 53.849 -6.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 46.557 -17.307 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.763 -18.342 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 42.968 -17.307 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 40.383 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.050 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.717 -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 35.051 -9.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.718 -9.846 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.385 -9.075 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.052 -9.846 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.719 -9.075 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.386 -9.846 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 28.386 -8.306 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 45.133 -13.579 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 31.803 -10.599 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 38.507 -18.344 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 35.841 -18.344 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 33.175 -18.344 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 30.509 -18.344 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 27.843 -18.344 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 25.177 -18.344 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 25.177 -16.804 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 29.668 -20.688 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 28.335 -19.917 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 26.795 -19.917 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 25.462 -20.688 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 24.129 -19.917 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 22.796 -20.688 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 21.463 -19.917 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 20.130 -20.688 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 18.797 -19.917 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 3 6 7 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 10 13 14 CONECT 10 9 12 CONECT 11 8 15 CONECT 12 10 28 CONECT 13 9 42 CONECT 14 9 CONECT 15 16 17 5 11 CONECT 16 15 CONECT 17 15 CONECT 18 19 21 CONECT 19 18 20 23 24 CONECT 20 19 22 CONECT 21 18 25 CONECT 22 20 55 CONECT 23 19 69 CONECT 24 19 CONECT 25 4 26 27 21 CONECT 26 25 CONECT 27 25 CONECT 28 12 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 13 43 44 CONECT 43 42 CONECT 44 42 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 54 CONECT 53 52 CONECT 54 52 CONECT 55 22 56 57 CONECT 56 55 CONECT 57 55 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 68 CONECT 67 66 CONECT 68 66 CONECT 69 23 70 71 CONECT 70 69 CONECT 71 69 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 86 CONECT 86 85 87 CONECT 87 86 MASTER 0 0 0 0 0 0 0 0 87 0 172 0 END 3D PDB for HMDB0089931 (CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)))COMPND HMDB0089931 HETATM 1 C1 UNL 1 -5.297 -4.061 -4.913 1.00 0.00 C HETATM 2 C2 UNL 1 -5.586 -3.957 -3.451 1.00 0.00 C HETATM 3 C3 UNL 1 -6.168 -5.304 -2.967 1.00 0.00 C HETATM 4 C4 UNL 1 -6.496 -5.033 -1.479 1.00 0.00 C HETATM 5 C5 UNL 1 -5.289 -4.730 -0.691 1.00 0.00 C HETATM 6 C6 UNL 1 -5.710 -4.175 0.700 1.00 0.00 C HETATM 7 C7 UNL 1 -6.630 -3.040 0.349 1.00 0.00 C HETATM 8 C8 UNL 1 -6.296 -1.767 0.422 1.00 0.00 C HETATM 9 C9 UNL 1 -4.997 -1.379 0.843 1.00 0.00 C HETATM 10 C10 UNL 1 -4.654 -0.067 0.849 1.00 0.00 C HETATM 11 C11 UNL 1 -5.629 0.929 0.419 1.00 0.00 C HETATM 12 C12 UNL 1 -5.302 1.674 -0.812 1.00 0.00 C HETATM 13 C13 UNL 1 -4.196 2.640 -0.884 1.00 0.00 C HETATM 14 C14 UNL 1 -2.909 2.077 -0.466 1.00 0.00 C HETATM 15 C15 UNL 1 -1.667 2.892 -0.549 1.00 0.00 C HETATM 16 C16 UNL 1 -1.151 3.375 -1.855 1.00 0.00 C HETATM 17 C17 UNL 1 0.258 4.091 -1.496 1.00 0.00 C HETATM 18 C18 UNL 1 0.878 2.904 -0.784 1.00 0.00 C HETATM 19 O1 UNL 1 0.979 2.935 0.449 1.00 0.00 O HETATM 20 O2 UNL 1 1.296 1.819 -1.368 1.00 0.00 O HETATM 21 C19 UNL 1 1.732 0.675 -1.687 1.00 0.00 C HETATM 22 C20 UNL 1 3.190 0.168 -1.597 1.00 0.00 C HETATM 23 O3 UNL 1 3.578 -0.078 -0.256 1.00 0.00 O HETATM 24 C21 UNL 1 4.800 -0.770 -0.067 1.00 0.00 C HETATM 25 O4 UNL 1 5.439 -1.082 -1.102 1.00 0.00 O HETATM 26 C22 UNL 1 5.278 -1.106 1.274 1.00 0.00 C HETATM 27 C23 UNL 1 4.216 -1.535 2.234 1.00 0.00 C HETATM 28 C24 UNL 1 3.449 -2.753 1.928 1.00 0.00 C HETATM 29 C25 UNL 1 4.188 -4.058 1.894 1.00 0.00 C HETATM 30 C26 UNL 1 3.104 -5.119 1.541 1.00 0.00 C HETATM 31 C27 UNL 1 3.661 -6.488 1.516 1.00 0.00 C HETATM 32 C28 UNL 1 2.657 -7.576 1.148 1.00 0.00 C HETATM 33 C29 UNL 1 2.168 -7.277 -0.237 1.00 0.00 C HETATM 34 C30 UNL 1 1.222 -8.318 -0.801 1.00 0.00 C HETATM 35 C31 UNL 1 0.809 -7.933 -2.220 1.00 0.00 C HETATM 36 C32 UNL 1 -0.093 -8.965 -2.802 1.00 0.00 C HETATM 37 C33 UNL 1 2.018 -7.738 -3.066 1.00 0.00 C HETATM 38 C34 UNL 1 1.395 0.390 -3.173 1.00 0.00 C HETATM 39 O5 UNL 1 1.525 1.682 -3.732 1.00 0.00 O HETATM 40 P1 UNL 1 2.672 1.790 -4.996 1.00 0.00 P HETATM 41 O6 UNL 1 3.151 0.451 -5.422 1.00 0.00 O HETATM 42 O7 UNL 1 1.968 2.583 -6.288 1.00 0.00 O HETATM 43 O8 UNL 1 3.878 2.729 -4.328 1.00 0.00 O HETATM 44 C35 UNL 1 5.028 3.014 -4.864 1.00 0.00 C HETATM 45 C36 UNL 1 5.820 3.882 -3.834 1.00 0.00 C HETATM 46 O9 UNL 1 7.052 4.201 -4.305 1.00 0.00 O HETATM 47 C37 UNL 1 5.857 3.202 -2.521 1.00 0.00 C HETATM 48 O10 UNL 1 6.420 4.021 -1.537 1.00 0.00 O HETATM 49 P2 UNL 1 6.467 3.218 -0.040 1.00 0.00 P HETATM 50 O11 UNL 1 6.736 1.758 -0.335 1.00 0.00 O HETATM 51 O12 UNL 1 7.720 3.773 0.918 1.00 0.00 O HETATM 52 O13 UNL 1 5.008 3.355 0.809 1.00 0.00 O HETATM 53 C38 UNL 1 5.311 3.261 2.163 1.00 0.00 C HETATM 54 C39 UNL 1 4.258 3.342 3.146 1.00 0.00 C HETATM 55 C40 UNL 1 3.871 4.817 3.421 1.00 0.00 C HETATM 56 O14 UNL 1 2.655 4.999 2.776 1.00 0.00 O HETATM 57 C41 UNL 1 1.932 6.161 2.746 1.00 0.00 C HETATM 58 O15 UNL 1 2.318 7.200 3.250 1.00 0.00 O HETATM 59 C42 UNL 1 0.543 6.102 2.042 1.00 0.00 C HETATM 60 C43 UNL 1 -0.297 5.565 3.161 1.00 0.00 C HETATM 61 C44 UNL 1 -1.743 5.353 2.842 1.00 0.00 C HETATM 62 C45 UNL 1 -2.422 4.884 4.097 1.00 0.00 C HETATM 63 C46 UNL 1 -3.855 4.671 4.051 1.00 0.00 C HETATM 64 C47 UNL 1 -4.705 5.830 3.610 1.00 0.00 C HETATM 65 C48 UNL 1 -6.132 5.700 3.951 1.00 0.00 C HETATM 66 C49 UNL 1 -7.000 4.595 3.602 1.00 0.00 C HETATM 67 C50 UNL 1 -7.299 4.250 2.195 1.00 0.00 C HETATM 68 C51 UNL 1 -8.346 3.107 2.197 1.00 0.00 C HETATM 69 C52 UNL 1 -7.887 1.882 2.894 1.00 0.00 C HETATM 70 C53 UNL 1 -8.842 2.833 0.833 1.00 0.00 C HETATM 71 O16 UNL 1 3.192 2.501 3.274 1.00 0.00 O HETATM 72 C54 UNL 1 2.687 1.736 4.235 1.00 0.00 C HETATM 73 O17 UNL 1 3.341 1.774 5.360 1.00 0.00 O HETATM 74 C55 UNL 1 1.505 0.855 4.218 1.00 0.00 C HETATM 75 C56 UNL 1 0.668 1.087 2.966 1.00 0.00 C HETATM 76 C57 UNL 1 -0.545 0.186 2.952 1.00 0.00 C HETATM 77 C58 UNL 1 -0.304 -1.258 2.852 1.00 0.00 C HETATM 78 C59 UNL 1 0.228 -1.839 1.604 1.00 0.00 C HETATM 79 C60 UNL 1 -0.704 -1.819 0.410 1.00 0.00 C HETATM 80 C61 UNL 1 0.038 -2.500 -0.740 1.00 0.00 C HETATM 81 C62 UNL 1 -0.796 -2.573 -1.984 1.00 0.00 C HETATM 82 C63 UNL 1 -0.069 -3.076 -3.200 1.00 0.00 C HETATM 83 C64 UNL 1 0.563 -4.417 -3.072 1.00 0.00 C HETATM 84 C65 UNL 1 -1.097 -3.172 -4.366 1.00 0.00 C HETATM 85 H1 UNL 1 -4.643 -3.200 -5.223 1.00 0.00 H HETATM 86 H2 UNL 1 -4.828 -5.024 -5.138 1.00 0.00 H HETATM 87 H3 UNL 1 -6.293 -3.956 -5.435 1.00 0.00 H HETATM 88 H4 UNL 1 -4.674 -3.734 -2.866 1.00 0.00 H HETATM 89 H5 UNL 1 -6.378 -3.196 -3.209 1.00 0.00 H HETATM 90 H6 UNL 1 -7.110 -5.461 -3.494 1.00 0.00 H HETATM 91 H7 UNL 1 -5.403 -6.063 -3.056 1.00 0.00 H HETATM 92 H8 UNL 1 -7.049 -5.875 -1.052 1.00 0.00 H HETATM 93 H9 UNL 1 -7.174 -4.154 -1.538 1.00 0.00 H HETATM 94 H10 UNL 1 -4.549 -4.043 -1.074 1.00 0.00 H HETATM 95 H11 UNL 1 -4.762 -5.725 -0.479 1.00 0.00 H HETATM 96 H12 UNL 1 -4.873 -3.912 1.314 1.00 0.00 H HETATM 97 H13 UNL 1 -6.326 -4.959 1.149 1.00 0.00 H HETATM 98 H14 UNL 1 -7.665 -3.258 0.039 1.00 0.00 H HETATM 99 H15 UNL 1 -7.067 -1.077 0.138 1.00 0.00 H HETATM 100 H16 UNL 1 -4.228 -2.088 1.172 1.00 0.00 H HETATM 101 H17 UNL 1 -3.685 0.181 1.199 1.00 0.00 H HETATM 102 H18 UNL 1 -5.541 1.726 1.277 1.00 0.00 H HETATM 103 H19 UNL 1 -6.643 0.541 0.453 1.00 0.00 H HETATM 104 H20 UNL 1 -5.154 0.954 -1.692 1.00 0.00 H HETATM 105 H21 UNL 1 -6.284 2.185 -1.128 1.00 0.00 H HETATM 106 H22 UNL 1 -4.092 2.931 -1.979 1.00 0.00 H HETATM 107 H23 UNL 1 -4.436 3.622 -0.388 1.00 0.00 H HETATM 108 H24 UNL 1 -3.042 1.990 0.714 1.00 0.00 H HETATM 109 H25 UNL 1 -2.827 1.040 -0.866 1.00 0.00 H HETATM 110 H26 UNL 1 -1.921 3.848 0.035 1.00 0.00 H HETATM 111 H27 UNL 1 -0.872 2.413 0.079 1.00 0.00 H HETATM 112 H28 UNL 1 -0.917 2.539 -2.511 1.00 0.00 H HETATM 113 H29 UNL 1 -1.718 4.149 -2.355 1.00 0.00 H HETATM 114 H30 UNL 1 0.686 4.300 -2.457 1.00 0.00 H HETATM 115 H31 UNL 1 -0.028 4.879 -0.838 1.00 0.00 H HETATM 116 H32 UNL 1 1.241 -0.074 -0.956 1.00 0.00 H HETATM 117 H33 UNL 1 3.225 -0.836 -2.083 1.00 0.00 H HETATM 118 H34 UNL 1 3.868 0.816 -2.117 1.00 0.00 H HETATM 119 H35 UNL 1 5.976 -1.985 1.176 1.00 0.00 H HETATM 120 H36 UNL 1 5.875 -0.300 1.752 1.00 0.00 H HETATM 121 H37 UNL 1 4.746 -1.730 3.226 1.00 0.00 H HETATM 122 H38 UNL 1 3.538 -0.666 2.522 1.00 0.00 H HETATM 123 H39 UNL 1 2.959 -2.672 0.921 1.00 0.00 H HETATM 124 H40 UNL 1 2.687 -2.868 2.753 1.00 0.00 H HETATM 125 H41 UNL 1 4.976 -4.117 1.115 1.00 0.00 H HETATM 126 H42 UNL 1 4.576 -4.275 2.908 1.00 0.00 H HETATM 127 H43 UNL 1 2.819 -4.844 0.504 1.00 0.00 H HETATM 128 H44 UNL 1 2.269 -4.976 2.243 1.00 0.00 H HETATM 129 H45 UNL 1 4.033 -6.739 2.545 1.00 0.00 H HETATM 130 H46 UNL 1 4.542 -6.541 0.834 1.00 0.00 H HETATM 131 H47 UNL 1 3.122 -8.574 1.209 1.00 0.00 H HETATM 132 H48 UNL 1 1.789 -7.603 1.833 1.00 0.00 H HETATM 133 H49 UNL 1 1.622 -6.304 -0.164 1.00 0.00 H HETATM 134 H50 UNL 1 3.041 -7.194 -0.912 1.00 0.00 H HETATM 135 H51 UNL 1 0.268 -8.392 -0.212 1.00 0.00 H HETATM 136 H52 UNL 1 1.655 -9.327 -0.857 1.00 0.00 H HETATM 137 H53 UNL 1 0.195 -7.015 -2.095 1.00 0.00 H HETATM 138 H54 UNL 1 -0.528 -8.578 -3.777 1.00 0.00 H HETATM 139 H55 UNL 1 -0.960 -9.154 -2.166 1.00 0.00 H HETATM 140 H56 UNL 1 0.474 -9.867 -3.109 1.00 0.00 H HETATM 141 H57 UNL 1 2.713 -8.573 -2.857 1.00 0.00 H HETATM 142 H58 UNL 1 1.768 -7.785 -4.157 1.00 0.00 H HETATM 143 H59 UNL 1 2.521 -6.754 -2.866 1.00 0.00 H HETATM 144 H60 UNL 1 0.340 0.092 -3.238 1.00 0.00 H HETATM 145 H61 UNL 1 2.055 -0.319 -3.595 1.00 0.00 H HETATM 146 H62 UNL 1 2.425 3.448 -6.499 1.00 0.00 H HETATM 147 H63 UNL 1 5.716 2.246 -5.197 1.00 0.00 H HETATM 148 H64 UNL 1 4.905 3.730 -5.739 1.00 0.00 H HETATM 149 H65 UNL 1 5.251 4.853 -3.680 1.00 0.00 H HETATM 150 H66 UNL 1 7.339 5.041 -3.836 1.00 0.00 H HETATM 151 H67 UNL 1 6.437 2.243 -2.559 1.00 0.00 H HETATM 152 H68 UNL 1 4.845 2.906 -2.150 1.00 0.00 H HETATM 153 H69 UNL 1 8.239 3.034 1.365 1.00 0.00 H HETATM 154 H70 UNL 1 5.999 4.165 2.328 1.00 0.00 H HETATM 155 H71 UNL 1 6.049 2.415 2.335 1.00 0.00 H HETATM 156 H72 UNL 1 4.826 3.152 4.191 1.00 0.00 H HETATM 157 H73 UNL 1 4.675 5.501 3.047 1.00 0.00 H HETATM 158 H74 UNL 1 3.760 5.022 4.495 1.00 0.00 H HETATM 159 H75 UNL 1 0.310 7.123 1.731 1.00 0.00 H HETATM 160 H76 UNL 1 0.718 5.460 1.203 1.00 0.00 H HETATM 161 H77 UNL 1 -0.271 6.274 4.046 1.00 0.00 H HETATM 162 H78 UNL 1 0.144 4.594 3.558 1.00 0.00 H HETATM 163 H79 UNL 1 -2.163 6.217 2.356 1.00 0.00 H HETATM 164 H80 UNL 1 -1.771 4.471 2.142 1.00 0.00 H HETATM 165 H81 UNL 1 -2.077 5.497 4.981 1.00 0.00 H HETATM 166 H82 UNL 1 -1.936 3.866 4.306 1.00 0.00 H HETATM 167 H83 UNL 1 -4.227 4.354 5.054 1.00 0.00 H HETATM 168 H84 UNL 1 -4.064 3.785 3.374 1.00 0.00 H HETATM 169 H85 UNL 1 -4.342 6.786 4.109 1.00 0.00 H HETATM 170 H86 UNL 1 -4.531 5.940 2.503 1.00 0.00 H HETATM 171 H87 UNL 1 -6.602 6.705 3.570 1.00 0.00 H HETATM 172 H88 UNL 1 -6.174 5.895 5.096 1.00 0.00 H HETATM 173 H89 UNL 1 -6.679 3.650 4.169 1.00 0.00 H HETATM 174 H90 UNL 1 -8.010 4.783 4.104 1.00 0.00 H HETATM 175 H91 UNL 1 -6.476 3.884 1.584 1.00 0.00 H HETATM 176 H92 UNL 1 -7.753 5.104 1.668 1.00 0.00 H HETATM 177 H93 UNL 1 -9.206 3.590 2.772 1.00 0.00 H HETATM 178 H94 UNL 1 -8.018 0.931 2.299 1.00 0.00 H HETATM 179 H95 UNL 1 -6.828 1.892 3.217 1.00 0.00 H HETATM 180 H96 UNL 1 -8.558 1.713 3.789 1.00 0.00 H HETATM 181 H97 UNL 1 -9.889 2.404 0.958 1.00 0.00 H HETATM 182 H98 UNL 1 -8.274 2.105 0.254 1.00 0.00 H HETATM 183 H99 UNL 1 -8.958 3.749 0.206 1.00 0.00 H HETATM 184 HA0 UNL 1 0.866 0.970 5.129 1.00 0.00 H HETATM 185 HA1 UNL 1 1.869 -0.206 4.158 1.00 0.00 H HETATM 186 HA2 UNL 1 0.379 2.151 2.999 1.00 0.00 H HETATM 187 HA3 UNL 1 1.349 0.921 2.132 1.00 0.00 H HETATM 188 HA4 UNL 1 -1.268 0.488 2.161 1.00 0.00 H HETATM 189 HA5 UNL 1 -1.075 0.403 3.924 1.00 0.00 H HETATM 190 HA6 UNL 1 -1.296 -1.770 3.042 1.00 0.00 H HETATM 191 HA7 UNL 1 0.343 -1.584 3.716 1.00 0.00 H HETATM 192 HA8 UNL 1 1.134 -1.280 1.227 1.00 0.00 H HETATM 193 HA9 UNL 1 0.544 -2.878 1.763 1.00 0.00 H HETATM 194 HB0 UNL 1 -0.959 -0.784 0.110 1.00 0.00 H HETATM 195 HB1 UNL 1 -1.580 -2.426 0.640 1.00 0.00 H HETATM 196 HB2 UNL 1 0.081 -3.597 -0.375 1.00 0.00 H HETATM 197 HB3 UNL 1 1.069 -2.226 -0.867 1.00 0.00 H HETATM 198 HB4 UNL 1 -1.212 -1.592 -2.208 1.00 0.00 H HETATM 199 HB5 UNL 1 -1.657 -3.296 -1.828 1.00 0.00 H HETATM 200 HB6 UNL 1 0.689 -2.356 -3.563 1.00 0.00 H HETATM 201 HB7 UNL 1 -0.013 -5.183 -3.622 1.00 0.00 H HETATM 202 HB8 UNL 1 0.740 -4.721 -2.022 1.00 0.00 H HETATM 203 HB9 UNL 1 1.605 -4.423 -3.538 1.00 0.00 H HETATM 204 HC0 UNL 1 -0.732 -3.899 -5.108 1.00 0.00 H HETATM 205 HC1 UNL 1 -2.040 -3.636 -3.955 1.00 0.00 H HETATM 206 HC2 UNL 1 -1.280 -2.211 -4.823 1.00 0.00 H CONECT 1 2 85 86 87 CONECT 2 3 88 89 CONECT 3 4 90 91 CONECT 4 5 92 93 CONECT 5 6 94 95 CONECT 6 7 96 97 CONECT 7 8 8 98 CONECT 8 9 99 CONECT 9 10 10 100 CONECT 10 11 101 CONECT 11 12 102 103 CONECT 12 13 104 105 CONECT 13 14 106 107 CONECT 14 15 108 109 CONECT 15 16 110 111 CONECT 16 17 112 113 CONECT 17 18 114 115 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 38 116 CONECT 22 23 117 118 CONECT 23 24 CONECT 24 25 25 26 CONECT 26 27 119 120 CONECT 27 28 121 122 CONECT 28 29 123 124 CONECT 29 30 125 126 CONECT 30 31 127 128 CONECT 31 32 129 130 CONECT 32 33 131 132 CONECT 33 34 133 134 CONECT 34 35 135 136 CONECT 35 36 37 137 CONECT 36 138 139 140 CONECT 37 141 142 143 CONECT 38 39 144 145 CONECT 39 40 CONECT 40 41 41 42 43 CONECT 42 146 CONECT 43 44 CONECT 44 45 147 148 CONECT 45 46 47 149 CONECT 46 150 CONECT 47 48 151 152 CONECT 48 49 CONECT 49 50 50 51 52 CONECT 51 153 CONECT 52 53 CONECT 53 54 154 155 CONECT 54 55 71 156 CONECT 55 56 157 158 CONECT 56 57 CONECT 57 58 58 59 CONECT 59 60 159 160 CONECT 60 61 161 162 CONECT 61 62 163 164 CONECT 62 63 165 166 CONECT 63 64 167 168 CONECT 64 65 169 170 CONECT 65 66 171 172 CONECT 66 67 173 174 CONECT 67 68 175 176 CONECT 68 69 70 177 CONECT 69 178 179 180 CONECT 70 181 182 183 CONECT 71 72 CONECT 72 73 73 74 CONECT 74 75 184 185 CONECT 75 76 186 187 CONECT 76 77 188 189 CONECT 77 78 190 191 CONECT 78 79 192 193 CONECT 79 80 194 195 CONECT 80 81 196 197 CONECT 81 82 198 199 CONECT 82 83 84 200 CONECT 83 201 202 203 CONECT 84 204 205 206 END SMILES for HMDB0089931 (CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)))[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCC\C=C/C=C\CCCCCC INCHI for HMDB0089931 (CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z)))InChI=1S/C65H122O17P2/c1-8-9-10-11-12-13-14-15-16-17-18-19-24-34-41-48-64(69)81-60(52-75-62(67)46-39-32-25-20-22-29-36-43-56(2)3)54-79-83(71,72)77-50-59(66)51-78-84(73,74)80-55-61(82-65(70)49-42-35-28-27-31-38-45-58(6)7)53-76-63(68)47-40-33-26-21-23-30-37-44-57(4)5/h13-16,56-61,66H,8-12,17-55H2,1-7H3,(H,71,72)(H,73,74)/b14-13-,16-15-/t59-,60-,61-/m1/s1 3D Structure for HMDB0089931 (CL(i-13:0/i-12:0/i-13:0/18:2(9Z,11Z))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H122O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1237.622 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1236.815726464 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-3-[(11-methyldodecanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(10-methylundecanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-3-[(11-methyldodecanoyl)oxy]-2-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCC\C=C/C=C\CCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H122O17P2/c1-8-9-10-11-12-13-14-15-16-17-18-19-24-34-41-48-64(69)81-60(52-75-62(67)46-39-32-25-20-22-29-36-43-56(2)3)54-79-83(71,72)77-50-59(66)51-78-84(73,74)80-55-61(82-65(70)49-42-35-28-27-31-38-45-58(6)7)53-76-63(68)47-40-33-26-21-23-30-37-44-57(4)5/h13-16,56-61,66H,8-12,17-55H2,1-7H3,(H,71,72)(H,73,74)/b14-13-,16-15-/t59-,60-,61-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XYUCJCHZYUJGOJ-FFVSWHPOSA-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 | Biological location
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| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Biological role
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| 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 Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References |
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| Associated OMIM IDs |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB061894 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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