Showing metabocard for CL(13:0/a-13:0/i-14:0/15:0) (HMDB0212026)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-10-14 14:10:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:41:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0212026 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(13:0/a-13:0/i-14:0/15:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(13:0/a-13:0/i-14:0/15:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(13:0/a-13:0/i-14:0/15:0) contains one chain of tridecanoic acid at the C1 position, one chain of 10-methyldodecanoic acid at the C2 position, one chain of 12-methyltridecanoic acid at the C3 position, one chain of pentadecanoic acid at the C4 position. Cardiolipins are known to be present in all mammalian cells especially cells with a high number of mitochondria. De novo synthesis of Cardiolipins begins with condensing phosphatidic acid (PA) with cytidine-5’-triphosphate (CTP) to form cytidine-diphosphate-1,2-diacyl-sn-glycerol (CDP- DG). Glycerol-3-phosphate is subsequently added to this newly formed CDP-DG molecule to form phosphatidylglycerol phosphate (PGP), which is immediately dephosphorylated to form PG. The final step is the process of condensing the PG molecule with another CDP-DG molecule to form a new cardiolipin, which is catalyzed by cardiolipin synthase. All new cardiolipins will immediately undergo a series remodeling resulting in the common cardiolipin compositions. (PMID:16442164 ). Cardiolipin synthase shows no selectivity for fatty acyl chains used in the de novo synthesis of cardiolipin (PMID:16442164 ). Tafazzin is an important enzyme in the remodeling of cardiolipins, and opposite to cardiolipin synthase, it shows strong acyl specificity. This suggest that the specificity in cardiolipin composition is achieved through the remodeling steps. Mutation in the tafazzin gene disrupts the remodeling of cardiolipin and is the cause of Barth syndrome (BTHS), a X-linked human disease (PMID: 16973164 ). BTHS patients seems to lack acyl specificity and as a result, there are many potential cardiolipin species that can exists (PMID: 16226238 ). Common fatty acyl chains determined through methods such as gas chromatography and high-performance liquid chromatography are used to generate various cardiolipins and a representative molecule is chosen from each variation. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0212026 (CL(13:0/a-13:0/i-14:0/15:0))1'-[1-tridecanoyl,2-10-methyldodecanoyl-sn-glycero-3-phospho],3'-[1-12-methyltridecanoyl,2-pentadecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(13:0/a-13:0/i-14:0/15:0) Mrv1652310141716102D 86 85 0 0 1 0 999 V2000 28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1458 -10.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -8.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6347 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9205 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2064 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4923 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 17.0371 -5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3229 -6.0909 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 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 42 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 56 1 0 0 0 0 23 71 1 0 0 0 0 25 4 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 21 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 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 54 55 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 71 72 2 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 M END 3D MOL for HMDB0212026 (CL(13:0/a-13:0/i-14:0/15:0))HMDB0212026
RDKit 3D
CL(13:0/a-13:0/i-14:0/15:0)
207206 0 0 0 0 0 0 0 0999 V2000
0.8497 0.7109 -8.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 0.3450 -7.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2923 -1.4659 -6.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4372 -1.0643 -3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1325 7.3384 4.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4156 7.8656 3.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4302 7.0212 2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8811 7.8038 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 8.3626 0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 9.0734 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1212 9.6256 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1579 10.6187 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1299 8.5201 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9461 -2.1599 5.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 -2.3163 4.4668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3237 -3.2786 5.2392 P 0 0 0 0 0 5 0 0 0 0 0 0
1.2267 -3.0572 6.7521 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -4.8913 4.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 -2.9533 4.7358 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9492 -2.3553 3.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3888 -2.1077 3.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0009 -3.3728 3.0460 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 -1.4695 1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6407 -1.3194 1.1682 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4552 -0.6737 -0.4172 P 0 0 0 0 0 5 0 0 0 0 0 0
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1.0377 6.7539 5.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4687 8.3389 3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2716 -5.1968 5.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 -3.0156 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4570 -1.3619 3.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 -1.4920 3.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5941 -3.4699 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0439 -0.3886 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6466 -1.8449 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0769 1.3658 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5605 -3.2428 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8320 -2.5897 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3870 -2.4131 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6969 -4.2730 -3.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9310 -4.9323 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4696 -6.9425 -4.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2680 -7.3221 -2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8986 -7.0345 -4.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4543 -5.3908 -4.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0832 -5.5847 -2.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 -6.6259 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3284 -4.6961 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4693 -3.6735 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7399 -3.5108 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2369 -3.9909 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8926 -6.3491 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 -5.1250 1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3716 -6.1054 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4702 -5.0399 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2997 -7.9825 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 -7.3973 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8806 -6.5437 3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0748 -8.2608 3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2663 -6.1689 2.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3989 -7.9645 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3035 -7.4171 4.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -8.4558 4.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -6.1543 6.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6676 -6.9257 5.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2490 -5.5521 4.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1233 -2.7280 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2481 -1.3983 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5426 -1.2087 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9794 -0.6665 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 1.0122 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 0.5311 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 1.0944 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6877 1.5420 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1079 3.5822 0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 3.2649 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1986 2.2497 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9598 2.2876 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7527 4.8629 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0068 4.6537 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 3.4587 -3.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 3.0956 -3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4594 5.8043 -4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5520 5.2157 -4.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6328 6.3939 -3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 6.6048 -4.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6066 5.5784 -6.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7370 4.2547 -5.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2056 2.7182 -5.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 3.3920 -7.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 4.0836 -6.3357 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 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 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
33 35 1 0
18 36 1 0
36 37 1 0
37 38 1 0
38 39 2 0
38 40 1 0
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
47 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 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
52 69 1 0
69 70 1 0
70 71 2 0
70 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
80 82 1 0
82 83 1 0
1 84 1 0
1 85 1 0
1 86 1 0
2 87 1 0
2 88 1 0
3 89 1 0
3 90 1 0
4 91 1 0
4 92 1 0
5 93 1 0
5 94 1 0
6 95 1 0
6 96 1 0
7 97 1 0
7 98 1 0
8 99 1 0
8100 1 0
9101 1 0
9102 1 0
10103 1 0
10104 1 0
11105 1 0
11106 1 0
12107 1 0
12108 1 0
13109 1 0
13110 1 0
14111 1 0
14112 1 0
18113 1 1
19114 1 0
19115 1 0
23116 1 0
23117 1 0
24118 1 0
24119 1 0
25120 1 0
25121 1 0
26122 1 0
26123 1 0
27124 1 0
27125 1 0
28126 1 0
28127 1 0
29128 1 0
29129 1 0
30130 1 0
30131 1 0
31132 1 0
31133 1 0
32134 1 0
32135 1 0
33136 1 0
34137 1 0
34138 1 0
34139 1 0
35140 1 0
35141 1 0
35142 1 0
36143 1 0
36144 1 0
40145 1 0
42146 1 0
42147 1 0
43148 1 1
44149 1 0
45150 1 0
45151 1 0
49152 1 0
51153 1 0
51154 1 0
52155 1 6
53156 1 0
53157 1 0
57158 1 0
57159 1 0
58160 1 0
58161 1 0
59162 1 0
59163 1 0
60164 1 0
60165 1 0
61166 1 0
61167 1 0
62168 1 0
62169 1 0
63170 1 0
63171 1 0
64172 1 0
64173 1 0
65174 1 0
65175 1 0
66176 1 0
66177 1 0
67178 1 0
67179 1 0
68180 1 0
68181 1 0
68182 1 0
72183 1 0
72184 1 0
73185 1 0
73186 1 0
74187 1 0
74188 1 0
75189 1 0
75190 1 0
76191 1 0
76192 1 0
77193 1 0
77194 1 0
78195 1 0
78196 1 0
79197 1 0
79198 1 0
80199 1 0
81200 1 0
81201 1 0
81202 1 0
82203 1 0
82204 1 0
83205 1 0
83206 1 0
83207 1 0
M END
3D SDF for HMDB0212026 (CL(13:0/a-13:0/i-14:0/15:0))
1'-[1-tridecanoyl,2-10-methyldodecanoyl-sn-glycero-3-phospho],3'-[1-12-methyltridecanoyl,2-pentadecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(13:0/a-13:0/i-14:0/15:0)
Mrv1652310141716102D
86 85 0 0 1 0 999 V2000
28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1458 -10.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.1285 -8.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6347 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9205 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2064 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4923 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
17.0371 -5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3229 -6.0909 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
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 42 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 56 1 0 0 0 0
23 71 1 0 0 0 0
25 4 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 21 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
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
54 55 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
71 72 2 0 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0212026
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C64H124O17P2/c1-7-10-12-14-16-18-20-21-23-29-36-42-48-63(68)80-59(52-75-62(67)47-41-35-28-25-24-26-32-38-44-56(4)5)54-78-82(70,71)76-50-58(65)51-77-83(72,73)79-55-60(81-64(69)49-43-37-31-30-33-39-45-57(6)9-3)53-74-61(66)46-40-34-27-22-19-17-15-13-11-8-2/h56-60,65H,7-55H2,1-6H3,(H,70,71)(H,72,73)/t57?,58-,59-,60-/m1/s1
> <INCHI_KEY>
BJEXKTKWICCDQH-QUCVKXQRSA-N
> <FORMULA>
C64H124O17P2
> <MOLECULAR_WEIGHT>
1227.627
> <EXACT_MASS>
1226.831376529
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
207
> <JCHEM_AVERAGE_POLARIZABILITY>
143.99843564099785
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-({hydroxy[(2R)-3-[(12-methyltridecanoyl)oxy]-2-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(10-methyldodecanoyl)oxy]-3-(tridecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.11
> <JCHEM_LOGP>
19.396899938999994
> <ALOGPS_LOGS>
-7.02
> <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>
328.58790000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
67
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.17e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[hydroxy((2R)-3-[(12-methyltridecanoyl)oxy]-2-(pentadecanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-2-[(10-methyldodecanoyl)oxy]-3-(tridecanoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0212026 (CL(13:0/a-13:0/i-14:0/15:0))HMDB0212026
RDKit 3D
CL(13:0/a-13:0/i-14:0/15:0)
207206 0 0 0 0 0 0 0 0999 V2000
0.8497 0.7109 -8.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8081 0.3450 -7.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 -1.1005 -6.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 -1.4659 -6.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1538 -0.7091 -4.9867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5328 -1.1639 -4.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0767 -0.4986 -3.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4372 -1.0643 -3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9922 -0.4424 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3457 -0.9850 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0017 -0.4945 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4562 -0.7160 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1907 -2.1375 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9773 -2.5406 2.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0402 -2.0588 3.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5687 -1.8734 4.9017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7175 -1.7492 3.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0618 -1.3106 4.8018 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5241 0.1092 4.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5069 1.0710 4.4487 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0804 2.4231 4.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 2.5889 4.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0465 3.4888 4.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6494 4.7943 4.8434 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0212026 (CL(13:0/a-13:0/i-14:0/15:0))HEADER PROTEIN 14-OCT-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1-tridecanoyl,2-10-methyldodecanoyl-sn-glycero SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-OCT-17 0 HETATM 1 C UNK 0 54.096 -16.519 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 53.010 -14.755 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 53.995 -12.932 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 53.112 -18.342 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 52.909 -11.168 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 54.554 -14.223 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 51.453 -14.080 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.177 -8.809 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 51.559 -9.845 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 44.382 -9.845 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 46.466 -11.369 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 49.428 -11.448 0.000 0.00 0.00 H+0 HETATM 15 P UNK 0 53.848 -9.088 0.000 0.00 0.00 P+0 HETATM 16 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 53.848 -6.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 46.557 -17.306 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.762 -18.342 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 42.968 -17.306 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 43.206 -19.918 0.000 0.00 0.00 O+0 HETATM 24 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0 HETATM 25 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.382 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.049 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.716 -9.075 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.050 -9.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.717 -9.846 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.384 -9.075 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.051 -9.846 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.718 -9.075 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.385 -9.846 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 27.052 -9.075 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 -13.578 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 30.469 -11.370 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 23.844 -19.112 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 7 3 CONECT 3 2 5 CONECT 4 1 25 CONECT 5 3 15 CONECT 6 2 CONECT 7 2 CONECT 8 9 11 CONECT 9 8 13 14 10 CONECT 10 9 12 CONECT 11 8 15 CONECT 12 10 28 CONECT 13 9 42 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 56 CONECT 23 19 71 CONECT 24 19 CONECT 25 4 26 27 21 CONECT 26 25 CONECT 27 25 CONECT 28 12 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 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 55 CONECT 55 54 CONECT 56 22 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 23 72 73 CONECT 72 71 CONECT 73 71 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 MASTER 0 0 0 0 0 0 0 0 86 0 170 0 END 3D PDB for HMDB0212026 (CL(13:0/a-13:0/i-14:0/15:0))COMPND HMDB0212026 HETATM 1 C1 UNL 1 0.850 0.711 -8.193 1.00 0.00 C HETATM 2 C2 UNL 1 1.808 0.345 -7.068 1.00 0.00 C HETATM 3 C3 UNL 1 1.661 -1.101 -6.694 1.00 0.00 C HETATM 4 C4 UNL 1 0.292 -1.466 -6.222 1.00 0.00 C HETATM 5 C5 UNL 1 -0.154 -0.709 -4.987 1.00 0.00 C HETATM 6 C6 UNL 1 -1.533 -1.164 -4.590 1.00 0.00 C HETATM 7 C7 UNL 1 -2.077 -0.499 -3.356 1.00 0.00 C HETATM 8 C8 UNL 1 -3.437 -1.064 -3.094 1.00 0.00 C HETATM 9 C9 UNL 1 -3.992 -0.442 -1.805 1.00 0.00 C HETATM 10 C10 UNL 1 -5.346 -0.985 -1.528 1.00 0.00 C HETATM 11 C11 UNL 1 -6.002 -0.495 -0.328 1.00 0.00 C HETATM 12 C12 UNL 1 -5.456 -0.716 1.033 1.00 0.00 C HETATM 13 C13 UNL 1 -5.191 -2.138 1.367 1.00 0.00 C HETATM 14 C14 UNL 1 -4.977 -2.541 2.747 1.00 0.00 C HETATM 15 C15 UNL 1 -4.040 -2.059 3.695 1.00 0.00 C HETATM 16 O1 UNL 1 -4.569 -1.873 4.902 1.00 0.00 O HETATM 17 O2 UNL 1 -2.717 -1.749 3.646 1.00 0.00 O HETATM 18 C16 UNL 1 -2.062 -1.311 4.802 1.00 0.00 C HETATM 19 C17 UNL 1 -1.524 0.109 4.719 1.00 0.00 C HETATM 20 O3 UNL 1 -2.507 1.071 4.449 1.00 0.00 O HETATM 21 C18 UNL 1 -2.080 2.423 4.563 1.00 0.00 C HETATM 22 O4 UNL 1 -0.895 2.589 4.899 1.00 0.00 O HETATM 23 C19 UNL 1 -3.046 3.489 4.291 1.00 0.00 C HETATM 24 C20 UNL 1 -2.649 4.794 4.843 1.00 0.00 C HETATM 25 C21 UNL 1 -1.343 5.327 4.280 1.00 0.00 C HETATM 26 C22 UNL 1 -1.118 6.655 4.970 1.00 0.00 C HETATM 27 C23 UNL 1 0.133 7.338 4.631 1.00 0.00 C HETATM 28 C24 UNL 1 0.416 7.866 3.302 1.00 0.00 C HETATM 29 C25 UNL 1 0.430 7.021 2.095 1.00 0.00 C HETATM 30 C26 UNL 1 0.881 7.804 0.833 1.00 0.00 C HETATM 31 C27 UNL 1 2.269 8.363 0.985 1.00 0.00 C HETATM 32 C28 UNL 1 2.714 9.073 -0.289 1.00 0.00 C HETATM 33 C29 UNL 1 4.121 9.626 -0.097 1.00 0.00 C HETATM 34 C30 UNL 1 4.158 10.619 1.043 1.00 0.00 C HETATM 35 C31 UNL 1 5.130 8.520 0.162 1.00 0.00 C HETATM 36 C32 UNL 1 -0.946 -2.160 5.302 1.00 0.00 C HETATM 37 O5 UNL 1 0.140 -2.316 4.467 1.00 0.00 O HETATM 38 P1 UNL 1 1.324 -3.279 5.239 1.00 0.00 P HETATM 39 O6 UNL 1 1.227 -3.057 6.752 1.00 0.00 O HETATM 40 O7 UNL 1 0.912 -4.891 4.979 1.00 0.00 O HETATM 41 O8 UNL 1 2.880 -2.953 4.736 1.00 0.00 O HETATM 42 C33 UNL 1 2.949 -2.355 3.512 1.00 0.00 C HETATM 43 C34 UNL 1 4.389 -2.108 3.072 1.00 0.00 C HETATM 44 O9 UNL 1 5.001 -3.373 3.046 1.00 0.00 O HETATM 45 C35 UNL 1 4.380 -1.470 1.726 1.00 0.00 C HETATM 46 O10 UNL 1 5.641 -1.319 1.168 1.00 0.00 O HETATM 47 P2 UNL 1 5.455 -0.674 -0.417 1.00 0.00 P HETATM 48 O11 UNL 1 6.558 -1.260 -1.248 1.00 0.00 O HETATM 49 O12 UNL 1 5.539 0.987 -0.433 1.00 0.00 O HETATM 50 O13 UNL 1 3.973 -1.271 -1.045 1.00 0.00 O HETATM 51 C36 UNL 1 4.182 -2.545 -1.507 1.00 0.00 C HETATM 52 C37 UNL 1 2.756 -3.141 -1.938 1.00 0.00 C HETATM 53 C38 UNL 1 3.104 -4.464 -2.436 1.00 0.00 C HETATM 54 O14 UNL 1 2.192 -5.457 -2.654 1.00 0.00 O HETATM 55 C39 UNL 1 1.051 -5.370 -3.421 1.00 0.00 C HETATM 56 O15 UNL 1 0.841 -4.207 -3.924 1.00 0.00 O HETATM 57 C40 UNL 1 0.124 -6.470 -3.685 1.00 0.00 C HETATM 58 C41 UNL 1 -1.303 -6.137 -3.873 1.00 0.00 C HETATM 59 C42 UNL 1 -1.962 -5.720 -2.599 1.00 0.00 C HETATM 60 C43 UNL 1 -1.364 -4.586 -1.880 1.00 0.00 C HETATM 61 C44 UNL 1 -2.213 -4.301 -0.643 1.00 0.00 C HETATM 62 C45 UNL 1 -2.345 -5.517 0.280 1.00 0.00 C HETATM 63 C46 UNL 1 -0.986 -5.926 0.723 1.00 0.00 C HETATM 64 C47 UNL 1 -0.854 -7.112 1.570 1.00 0.00 C HETATM 65 C48 UNL 1 -1.413 -7.250 2.906 1.00 0.00 C HETATM 66 C49 UNL 1 -2.878 -7.181 3.131 1.00 0.00 C HETATM 67 C50 UNL 1 -3.210 -7.443 4.614 1.00 0.00 C HETATM 68 C51 UNL 1 -2.558 -6.455 5.527 1.00 0.00 C HETATM 69 O16 UNL 1 2.088 -3.025 -0.697 1.00 0.00 O HETATM 70 C52 UNL 1 1.120 -2.006 -0.516 1.00 0.00 C HETATM 71 O17 UNL 1 0.919 -1.321 -1.547 1.00 0.00 O HETATM 72 C53 UNL 1 0.450 -1.792 0.751 1.00 0.00 C HETATM 73 C54 UNL 1 -0.655 -0.824 0.839 1.00 0.00 C HETATM 74 C55 UNL 1 -0.329 0.607 0.386 1.00 0.00 C HETATM 75 C56 UNL 1 -1.525 1.497 0.639 1.00 0.00 C HETATM 76 C57 UNL 1 -1.273 2.890 0.134 1.00 0.00 C HETATM 77 C58 UNL 1 -1.117 2.818 -1.348 1.00 0.00 C HETATM 78 C59 UNL 1 -0.904 4.189 -2.007 1.00 0.00 C HETATM 79 C60 UNL 1 -0.823 3.884 -3.495 1.00 0.00 C HETATM 80 C61 UNL 1 -0.619 5.084 -4.354 1.00 0.00 C HETATM 81 C62 UNL 1 0.642 5.846 -4.086 1.00 0.00 C HETATM 82 C63 UNL 1 -0.718 4.696 -5.790 1.00 0.00 C HETATM 83 C64 UNL 1 0.270 3.669 -6.244 1.00 0.00 C HETATM 84 H1 UNL 1 1.063 0.011 -9.033 1.00 0.00 H HETATM 85 H2 UNL 1 1.056 1.722 -8.584 1.00 0.00 H HETATM 86 H3 UNL 1 -0.174 0.631 -7.839 1.00 0.00 H HETATM 87 H4 UNL 1 1.763 1.031 -6.215 1.00 0.00 H HETATM 88 H5 UNL 1 2.833 0.468 -7.498 1.00 0.00 H HETATM 89 H6 UNL 1 1.831 -1.684 -7.637 1.00 0.00 H HETATM 90 H7 UNL 1 2.481 -1.382 -6.014 1.00 0.00 H HETATM 91 H8 UNL 1 0.253 -2.538 -5.999 1.00 0.00 H HETATM 92 H9 UNL 1 -0.406 -1.315 -7.085 1.00 0.00 H HETATM 93 H10 UNL 1 -0.242 0.359 -5.298 1.00 0.00 H HETATM 94 H11 UNL 1 0.596 -0.839 -4.213 1.00 0.00 H HETATM 95 H12 UNL 1 -1.497 -2.267 -4.495 1.00 0.00 H HETATM 96 H13 UNL 1 -2.271 -0.966 -5.407 1.00 0.00 H HETATM 97 H14 UNL 1 -2.178 0.593 -3.562 1.00 0.00 H HETATM 98 H15 UNL 1 -1.486 -0.609 -2.451 1.00 0.00 H HETATM 99 H16 UNL 1 -4.098 -0.836 -3.964 1.00 0.00 H HETATM 100 H17 UNL 1 -3.329 -2.152 -2.943 1.00 0.00 H HETATM 101 H18 UNL 1 -3.313 -0.727 -1.006 1.00 0.00 H HETATM 102 H19 UNL 1 -4.049 0.634 -1.985 1.00 0.00 H HETATM 103 H20 UNL 1 -5.354 -2.106 -1.636 1.00 0.00 H HETATM 104 H21 UNL 1 -5.987 -0.665 -2.423 1.00 0.00 H HETATM 105 H22 UNL 1 -7.105 -0.822 -0.274 1.00 0.00 H HETATM 106 H23 UNL 1 -6.159 0.647 -0.393 1.00 0.00 H HETATM 107 H24 UNL 1 -6.202 -0.284 1.757 1.00 0.00 H HETATM 108 H25 UNL 1 -4.548 -0.070 1.144 1.00 0.00 H HETATM 109 H26 UNL 1 -4.276 -2.431 0.759 1.00 0.00 H HETATM 110 H27 UNL 1 -6.055 -2.753 0.967 1.00 0.00 H HETATM 111 H28 UNL 1 -4.763 -3.700 2.674 1.00 0.00 H HETATM 112 H29 UNL 1 -6.038 -2.636 3.229 1.00 0.00 H HETATM 113 H30 UNL 1 -2.834 -1.302 5.669 1.00 0.00 H HETATM 114 H31 UNL 1 -0.638 0.199 4.068 1.00 0.00 H HETATM 115 H32 UNL 1 -1.101 0.306 5.760 1.00 0.00 H HETATM 116 H33 UNL 1 -4.068 3.179 4.635 1.00 0.00 H HETATM 117 H34 UNL 1 -3.151 3.580 3.167 1.00 0.00 H HETATM 118 H35 UNL 1 -2.539 4.674 5.965 1.00 0.00 H HETATM 119 H36 UNL 1 -3.429 5.567 4.656 1.00 0.00 H HETATM 120 H37 UNL 1 -0.474 4.679 4.542 1.00 0.00 H HETATM 121 H38 UNL 1 -1.378 5.363 3.201 1.00 0.00 H HETATM 122 H39 UNL 1 -1.220 6.484 6.088 1.00 0.00 H HETATM 123 H40 UNL 1 -2.017 7.315 4.750 1.00 0.00 H HETATM 124 H41 UNL 1 0.176 8.270 5.333 1.00 0.00 H HETATM 125 H42 UNL 1 1.038 6.754 5.046 1.00 0.00 H HETATM 126 H43 UNL 1 1.469 8.339 3.379 1.00 0.00 H HETATM 127 H44 UNL 1 -0.283 8.759 3.132 1.00 0.00 H HETATM 128 H45 UNL 1 -0.647 6.780 1.817 1.00 0.00 H HETATM 129 H46 UNL 1 1.009 6.103 2.134 1.00 0.00 H HETATM 130 H47 UNL 1 0.819 7.054 0.018 1.00 0.00 H HETATM 131 H48 UNL 1 0.119 8.581 0.683 1.00 0.00 H HETATM 132 H49 UNL 1 2.238 9.131 1.798 1.00 0.00 H HETATM 133 H50 UNL 1 3.020 7.620 1.292 1.00 0.00 H HETATM 134 H51 UNL 1 2.663 8.380 -1.141 1.00 0.00 H HETATM 135 H52 UNL 1 2.049 9.935 -0.493 1.00 0.00 H HETATM 136 H53 UNL 1 4.416 10.156 -1.023 1.00 0.00 H HETATM 137 H54 UNL 1 3.405 11.419 0.865 1.00 0.00 H HETATM 138 H55 UNL 1 4.023 10.105 1.993 1.00 0.00 H HETATM 139 H56 UNL 1 5.136 11.121 1.074 1.00 0.00 H HETATM 140 H57 UNL 1 6.120 8.866 -0.239 1.00 0.00 H HETATM 141 H58 UNL 1 5.238 8.376 1.256 1.00 0.00 H HETATM 142 H59 UNL 1 4.876 7.586 -0.350 1.00 0.00 H HETATM 143 H60 UNL 1 -1.380 -3.161 5.598 1.00 0.00 H HETATM 144 H61 UNL 1 -0.580 -1.749 6.293 1.00 0.00 H HETATM 145 H62 UNL 1 0.272 -5.197 5.682 1.00 0.00 H HETATM 146 H63 UNL 1 2.424 -3.016 2.787 1.00 0.00 H HETATM 147 H64 UNL 1 2.457 -1.362 3.582 1.00 0.00 H HETATM 148 H65 UNL 1 4.904 -1.492 3.802 1.00 0.00 H HETATM 149 H66 UNL 1 5.594 -3.470 2.272 1.00 0.00 H HETATM 150 H67 UNL 1 4.044 -0.389 1.917 1.00 0.00 H HETATM 151 H68 UNL 1 3.647 -1.845 1.020 1.00 0.00 H HETATM 152 H69 UNL 1 6.077 1.366 -1.189 1.00 0.00 H HETATM 153 H70 UNL 1 4.561 -3.243 -0.748 1.00 0.00 H HETATM 154 H71 UNL 1 4.832 -2.590 -2.390 1.00 0.00 H HETATM 155 H72 UNL 1 2.387 -2.413 -2.661 1.00 0.00 H HETATM 156 H73 UNL 1 3.697 -4.273 -3.411 1.00 0.00 H HETATM 157 H74 UNL 1 3.931 -4.932 -1.801 1.00 0.00 H HETATM 158 H75 UNL 1 0.470 -6.943 -4.661 1.00 0.00 H HETATM 159 H76 UNL 1 0.268 -7.322 -2.953 1.00 0.00 H HETATM 160 H77 UNL 1 -1.899 -7.034 -4.243 1.00 0.00 H HETATM 161 H78 UNL 1 -1.454 -5.391 -4.693 1.00 0.00 H HETATM 162 H79 UNL 1 -3.083 -5.585 -2.759 1.00 0.00 H HETATM 163 H80 UNL 1 -1.967 -6.626 -1.896 1.00 0.00 H HETATM 164 H81 UNL 1 -0.328 -4.696 -1.560 1.00 0.00 H HETATM 165 H82 UNL 1 -1.469 -3.674 -2.543 1.00 0.00 H HETATM 166 H83 UNL 1 -1.740 -3.511 -0.063 1.00 0.00 H HETATM 167 H84 UNL 1 -3.237 -3.991 -0.946 1.00 0.00 H HETATM 168 H85 UNL 1 -2.893 -6.349 -0.175 1.00 0.00 H HETATM 169 H86 UNL 1 -2.987 -5.125 1.114 1.00 0.00 H HETATM 170 H87 UNL 1 -0.372 -6.105 -0.202 1.00 0.00 H HETATM 171 H88 UNL 1 -0.470 -5.040 1.216 1.00 0.00 H HETATM 172 H89 UNL 1 -1.300 -7.983 0.959 1.00 0.00 H HETATM 173 H90 UNL 1 0.248 -7.397 1.582 1.00 0.00 H HETATM 174 H91 UNL 1 -0.881 -6.544 3.612 1.00 0.00 H HETATM 175 H92 UNL 1 -1.075 -8.261 3.304 1.00 0.00 H HETATM 176 H93 UNL 1 -3.266 -6.169 2.964 1.00 0.00 H HETATM 177 H94 UNL 1 -3.399 -7.964 2.559 1.00 0.00 H HETATM 178 H95 UNL 1 -4.304 -7.417 4.763 1.00 0.00 H HETATM 179 H96 UNL 1 -2.821 -8.456 4.829 1.00 0.00 H HETATM 180 H97 UNL 1 -3.271 -6.154 6.349 1.00 0.00 H HETATM 181 H98 UNL 1 -1.668 -6.926 5.982 1.00 0.00 H HETATM 182 H99 UNL 1 -2.249 -5.552 4.950 1.00 0.00 H HETATM 183 HA0 UNL 1 0.123 -2.728 1.261 1.00 0.00 H HETATM 184 HA1 UNL 1 1.248 -1.398 1.482 1.00 0.00 H HETATM 185 HA2 UNL 1 -1.543 -1.209 0.344 1.00 0.00 H HETATM 186 HA3 UNL 1 -0.979 -0.666 1.916 1.00 0.00 H HETATM 187 HA4 UNL 1 0.501 1.012 0.998 1.00 0.00 H HETATM 188 HA5 UNL 1 -0.083 0.531 -0.666 1.00 0.00 H HETATM 189 HA6 UNL 1 -2.426 1.094 0.172 1.00 0.00 H HETATM 190 HA7 UNL 1 -1.688 1.542 1.762 1.00 0.00 H HETATM 191 HA8 UNL 1 -2.108 3.582 0.376 1.00 0.00 H HETATM 192 HA9 UNL 1 -0.338 3.265 0.602 1.00 0.00 H HETATM 193 HB0 UNL 1 -0.199 2.250 -1.627 1.00 0.00 H HETATM 194 HB1 UNL 1 -1.960 2.288 -1.834 1.00 0.00 H HETATM 195 HB2 UNL 1 -1.753 4.863 -1.781 1.00 0.00 H HETATM 196 HB3 UNL 1 0.007 4.654 -1.638 1.00 0.00 H HETATM 197 HB4 UNL 1 -1.828 3.459 -3.766 1.00 0.00 H HETATM 198 HB5 UNL 1 -0.084 3.096 -3.709 1.00 0.00 H HETATM 199 HB6 UNL 1 -1.459 5.804 -4.144 1.00 0.00 H HETATM 200 HB7 UNL 1 1.552 5.216 -4.162 1.00 0.00 H HETATM 201 HB8 UNL 1 0.633 6.394 -3.142 1.00 0.00 H HETATM 202 HB9 UNL 1 0.751 6.605 -4.899 1.00 0.00 H HETATM 203 HC0 UNL 1 -0.607 5.578 -6.455 1.00 0.00 H HETATM 204 HC1 UNL 1 -1.737 4.255 -5.993 1.00 0.00 H HETATM 205 HC2 UNL 1 0.206 2.718 -5.682 1.00 0.00 H HETATM 206 HC3 UNL 1 -0.044 3.392 -7.294 1.00 0.00 H HETATM 207 HC4 UNL 1 1.279 4.084 -6.336 1.00 0.00 H CONECT 1 2 84 85 86 CONECT 2 3 87 88 CONECT 3 4 89 90 CONECT 4 5 91 92 CONECT 5 6 93 94 CONECT 6 7 95 96 CONECT 7 8 97 98 CONECT 8 9 99 100 CONECT 9 10 101 102 CONECT 10 11 103 104 CONECT 11 12 105 106 CONECT 12 13 107 108 CONECT 13 14 109 110 CONECT 14 15 111 112 CONECT 15 16 16 17 CONECT 17 18 CONECT 18 19 36 113 CONECT 19 20 114 115 CONECT 20 21 CONECT 21 22 22 23 CONECT 23 24 116 117 CONECT 24 25 118 119 CONECT 25 26 120 121 CONECT 26 27 122 123 CONECT 27 28 124 125 CONECT 28 29 126 127 CONECT 29 30 128 129 CONECT 30 31 130 131 CONECT 31 32 132 133 CONECT 32 33 134 135 CONECT 33 34 35 136 CONECT 34 137 138 139 CONECT 35 140 141 142 CONECT 36 37 143 144 CONECT 37 38 CONECT 38 39 39 40 41 CONECT 40 145 CONECT 41 42 CONECT 42 43 146 147 CONECT 43 44 45 148 CONECT 44 149 CONECT 45 46 150 151 CONECT 46 47 CONECT 47 48 48 49 50 CONECT 49 152 CONECT 50 51 CONECT 51 52 153 154 CONECT 52 53 69 155 CONECT 53 54 156 157 CONECT 54 55 CONECT 55 56 56 57 CONECT 57 58 158 159 CONECT 58 59 160 161 CONECT 59 60 162 163 CONECT 60 61 164 165 CONECT 61 62 166 167 CONECT 62 63 168 169 CONECT 63 64 170 171 CONECT 64 65 172 173 CONECT 65 66 174 175 CONECT 66 67 176 177 CONECT 67 68 178 179 CONECT 68 180 181 182 CONECT 69 70 CONECT 70 71 71 72 CONECT 72 73 183 184 CONECT 73 74 185 186 CONECT 74 75 187 188 CONECT 75 76 189 190 CONECT 76 77 191 192 CONECT 77 78 193 194 CONECT 78 79 195 196 CONECT 79 80 197 198 CONECT 80 81 82 199 CONECT 81 200 201 202 CONECT 82 83 203 204 CONECT 83 205 206 207 END SMILES for HMDB0212026 (CL(13:0/a-13:0/i-14:0/15:0))[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC INCHI for HMDB0212026 (CL(13:0/a-13:0/i-14:0/15:0))InChI=1S/C64H124O17P2/c1-7-10-12-14-16-18-20-21-23-29-36-42-48-63(68)80-59(52-75-62(67)47-41-35-28-25-24-26-32-38-44-56(4)5)54-78-82(70,71)76-50-58(65)51-77-83(72,73)79-55-60(81-64(69)49-43-37-31-30-33-39-45-57(6)9-3)53-74-61(66)46-40-34-27-22-19-17-15-13-11-8-2/h56-60,65H,7-55H2,1-6H3,(H,70,71)(H,72,73)/t57?,58-,59-,60-/m1/s1 3D Structure for HMDB0212026 (CL(13:0/a-13:0/i-14:0/15:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H124O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1227.627 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1226.831376529 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2-hydroxy-3-({hydroxy[(2R)-3-[(12-methyltridecanoyl)oxy]-2-(pentadecanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(10-methyldodecanoyl)oxy]-3-(tridecanoyloxy)propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-hydroxy-3-{[hydroxy((2R)-3-[(12-methyltridecanoyl)oxy]-2-(pentadecanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-2-[(10-methyldodecanoyl)oxy]-3-(tridecanoyloxy)propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H124O17P2/c1-7-10-12-14-16-18-20-21-23-29-36-42-48-63(68)80-59(52-75-62(67)47-41-35-28-25-24-26-32-38-44-56(4)5)54-78-82(70,71)76-50-58(65)51-77-83(72,73)79-55-60(81-64(69)49-43-37-31-30-33-39-45-57(6)9-3)53-74-61(66)46-40-34-27-22-19-17-15-13-11-8-2/h56-60,65H,7-55H2,1-6H3,(H,70,71)(H,72,73)/t57?,58-,59-,60-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BJEXKTKWICCDQH-QUCVKXQRSA-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 Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 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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