Showing metabocard for CDP-DG(5-iso PGF2VI/a-15:0) (HMDB0292888)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-17 10:37:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 20:08:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0292888 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | CDP-DG(5-iso PGF2VI/a-15:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CDP-DG(5-iso PGF2VI/a-15:0) is an oxidized CDP-diacylglycerol (CDP-DG). Oxidized CDP-diacylglycerols are glycerophospholipids in which a cytidine diphosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized CDP-diacylglycerols belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, CDP-diacylglycerols can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. CDP-DG(5-iso PGF2VI/a-15:0), in particular, consists of one chain of one 5-iso Prostaglandin F2alpha-VI at the C-1 position and one chain of 12-methyltetradecanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized CDP-DGs can be synthesized via three different routes. In one route, the oxidized CDP-DG is synthetized de novo following the same mechanisms as for CDP-DGs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the CDP-DG backbone, mainly through the action of LOX (PMID: 33329396 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0292888 (CDP-DG(5-iso PGF2VI/a-15:0))Mrv1652309172112372D 68 70 0 0 1 0 999 V2000 -2.9268 -2.0921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 -1.6016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 -1.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 -0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 0.3855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1763 1.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 1.9770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4066 2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 3.9346 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 4.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 4.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 4.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 3.8677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 4.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 4.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 3.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 2.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 2.0342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7388 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 -0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 -1.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.0466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7517 0.4012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7406 1.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 1.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0827 1.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 2.3916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8661 2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 3.6769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9898 4.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 3.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5633 4.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0768 5.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 5.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 2.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2095 3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 4.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 3.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7810 3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3409 3.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0209 3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6807 3.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3981 3.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1013 3.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2393 4.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8688 3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6000 3.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 2.1300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5890 1.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 2.4822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2442 3.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 6 1 6 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 32 31 1 1 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 1 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 6 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 23 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 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 61 63 1 0 0 0 0 63 64 1 0 0 0 0 11 65 1 0 0 0 0 65 66 1 6 0 0 0 65 67 1 0 0 0 0 38 67 1 0 0 0 0 67 68 1 1 0 0 0 M END 3D MOL for HMDB0292888 (CDP-DG(5-iso PGF2VI/a-15:0))HMDB0292888 RDKit 3D CDP-DG(5-iso PGF2VI/a-15:0) 145147 0 0 0 0 0 0 0 0999 V2000 -13.3368 3.1473 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2743 2.7358 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8465 1.3168 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7845 0.8751 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3554 -0.5213 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7847 -0.6251 0.7730 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4024 -1.9694 1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5126 0.1718 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9760 0.5420 1.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7595 1.3142 2.2566 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2387 2.1648 1.2061 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1995 2.4030 0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 1.9591 0.5289 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4671 3.2350 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 1.0908 -0.7077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3600 1.8196 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 1.3030 -2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 2.0549 -1.8092 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.8848 3.5610 -1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 1.6442 -2.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 1.4459 -0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 1.5651 -0.0163 P 0 0 0 0 0 5 0 0 0 0 0 0 0.4637 2.0855 1.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 2.6802 -1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 0.0530 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 -0.3010 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 -1.4598 0.7402 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8040 -0.8823 0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 -1.1852 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -1.9730 1.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 -0.5560 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9055 0.4455 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9751 1.1851 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8143 2.0797 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 1.5685 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5943 0.4825 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5554 0.9400 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 2.0859 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2742 1.7410 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1803 0.5809 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1554 0.7909 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0639 1.9836 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0411 -0.4398 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8160 -0.7126 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -2.3257 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -3.4211 0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 -4.1979 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -5.4212 -0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -3.7427 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -2.3061 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 -1.8392 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 -2.4888 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 -1.4351 1.2632 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7302 -1.7634 2.5138 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9516 -1.5659 3.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0179 -1.0609 2.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 0.4245 3.0685 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5630 0.8153 3.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -1.1158 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9050 -2.1680 -0.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -2.2185 -2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 -3.2082 -3.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 -4.2418 -2.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 -5.3013 -3.7221 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9153 -4.1855 -1.6446 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7648 -3.1829 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4664 -3.2366 0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1346 -0.0378 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7036 2.2796 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9499 3.9205 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2163 3.6062 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6672 2.7711 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4190 3.4426 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7425 0.6770 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4415 1.3676 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1107 0.9726 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8990 1.5476 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5077 -0.7593 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1761 -1.2335 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4859 -0.3279 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1793 -2.5268 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0660 0.4084 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5450 0.2010 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1910 2.0643 3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1533 3.2472 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 2.5362 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 1.6293 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 3.9388 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 0.6963 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 1.6979 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 2.8904 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 0.6656 -3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 2.2130 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 -0.6494 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 0.5569 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 -2.1355 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -1.3877 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 -0.2239 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 -0.1144 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 1.1527 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5965 0.4668 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 1.8192 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1053 2.8470 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4322 2.7734 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3393 2.4567 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 1.4205 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1016 -0.4392 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1393 0.1834 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1937 0.1061 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9742 1.2773 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9056 3.0346 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1415 2.2679 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6490 1.5250 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8709 2.6559 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6863 0.3463 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5596 -0.3024 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6263 0.9233 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0002 1.8545 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5988 2.9247 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3260 2.0503 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7699 -0.2761 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4673 -1.3392 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2684 -1.3886 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1587 0.2139 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7439 -1.2756 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -2.7353 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 -1.7324 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -3.9965 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -4.3712 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 -1.6263 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -0.9968 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 -3.2322 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -2.9804 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -0.5579 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9096 -2.8592 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -2.0565 4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -1.6088 3.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7693 -1.1282 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2518 0.5057 4.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 1.7278 3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8057 -0.7429 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -1.4134 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -3.2264 -3.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 -6.2653 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7306 -5.1548 -4.6856 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 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 27 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 57 58 1 0 53 59 1 0 59 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 63 65 2 0 65 66 1 0 66 67 2 0 59 68 1 0 57 10 1 0 66 60 1 0 68 15 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 1 7 81 1 0 8 82 1 0 9 83 1 0 10 84 1 1 11 85 1 1 12 86 1 0 13 87 1 1 14 88 1 0 15 89 1 6 16 90 1 0 16 91 1 0 20 92 1 0 24 93 1 0 26 94 1 0 26 95 1 0 27 96 1 1 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 37109 1 0 37110 1 0 38111 1 0 38112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 42118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 49128 1 0 49129 1 0 50130 1 0 51131 1 0 52132 1 0 52133 1 0 53134 1 1 54135 1 6 55136 1 0 56137 1 0 56138 1 0 57139 1 1 58140 1 0 59141 1 1 61142 1 0 62143 1 0 64144 1 0 64145 1 0 M END 3D SDF for HMDB0292888 (CDP-DG(5-iso PGF2VI/a-15:0))Mrv1652309172112372D 68 70 0 0 1 0 999 V2000 -2.9268 -2.0921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 -1.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 -1.6016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 -1.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 -1.1435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -0.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 -0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 0.3855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1763 1.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 1.9770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4066 2.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 3.9346 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 4.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2525 4.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 4.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 3.8677 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 4.6924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 4.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 3.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 2.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 2.0342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7388 1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 -0.8877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 -0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 -1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 -1.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.0466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7517 0.4012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7406 1.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 1.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0827 1.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 2.3916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8661 2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 2.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1987 3.6769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9898 4.7179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 3.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5633 4.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0768 5.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 5.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1866 2.4347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2095 3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 4.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0438 3.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0657 3.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7810 3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3409 3.7743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0209 3.2699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6807 3.8017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3981 3.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1013 3.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2393 4.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8688 3.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6000 3.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5016 2.1300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5890 1.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 2.4822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2442 3.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 2 8 1 0 0 0 0 9 6 1 6 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 32 31 1 1 0 0 0 9 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 1 1 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 1 6 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 23 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 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 61 63 1 0 0 0 0 63 64 1 0 0 0 0 11 65 1 0 0 0 0 65 66 1 6 0 0 0 65 67 1 0 0 0 0 38 67 1 0 0 0 0 67 68 1 1 0 0 0 M END > <DATABASE_ID> HMDB0292888 > <DATABASE_NAME> hmdb > <SMILES> CCCCC[C@@H](O)C=C[C@H]1[C@H](O)C[C@H](O)[C@H]2C\C=C/CC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC(C)CC > <INCHI_IDENTIFIER> InChI=1S/C45H77N3O18P2/c1-4-6-13-19-32(49)23-24-34-36(50)27-37(51)35-20-16-17-21-40(52)61-28-33(64-41(53)22-15-12-10-8-7-9-11-14-18-31(3)5-2)29-62-67(57,58)66-68(59,60)63-30-38(43(55)42(34)54)65-44(35)48-26-25-39(46)47-45(48)56/h16-17,23-26,31-38,42-44,49-51,54-55H,4-15,18-22,27-30H2,1-3H3,(H,57,58)(H,59,60)(H2,46,47,56)/b17-16-,24-23?/t31?,32-,33-,34+,35-,36?,37?,38-,42+,43-,44-/m1/s1 > <INCHI_KEY> XUWMNXGEYHAJBL-LXTDWMIVSA-N > <FORMULA> C45H77N3O18P2 > <MOLECULAR_WEIGHT> 1010.062 > <EXACT_MASS> 1009.467736647 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 145 > <JCHEM_AVERAGE_POLARIZABILITY> 103.81400435282406 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl 12-methyltetradecanoate > <ALOGPS_LOGP> 2.54 > <JCHEM_LOGP> 4.1659751196437265 > <ALOGPS_LOGS> -3.54 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 1.8686181960797401 > <JCHEM_PKA_STRONGEST_ACIDIC> 0.26524211595312774 > <JCHEM_PKA_STRONGEST_BASIC> 3.2718513611714837 > <JCHEM_POLAR_SURFACE_AREA> 323.96000000000004 > <JCHEM_REFRACTIVITY> 249.6458000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.89e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl 12-methyltetradecanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0292888 (CDP-DG(5-iso PGF2VI/a-15:0))HMDB0292888 RDKit 3D CDP-DG(5-iso PGF2VI/a-15:0) 145147 0 0 0 0 0 0 0 0999 V2000 -13.3368 3.1473 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2743 2.7358 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8465 1.3168 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7845 0.8751 -0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3554 -0.5213 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7847 -0.6251 0.7730 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4024 -1.9694 1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5126 0.1718 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9760 0.5420 1.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7595 1.3142 2.2566 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2387 2.1648 1.2061 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1995 2.4030 0.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 1.9591 0.5289 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4671 3.2350 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 1.0908 -0.7077 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3600 1.8196 -1.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 1.3030 -2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 2.0549 -1.8092 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.8848 3.5610 -1.8309 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 1.6442 -2.8838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 1.4459 -0.3022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2971 1.5651 -0.0163 P 0 0 0 0 0 5 0 0 0 0 0 0 0.4637 2.0855 1.4161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0539 2.6802 -1.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 0.0530 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 -0.3010 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 -1.4598 0.7402 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8040 -0.8823 0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 -1.1852 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -1.9730 1.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2669 -0.5560 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9055 0.4455 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9751 1.1851 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8143 2.0797 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 1.5685 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5943 0.4825 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5554 0.9400 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 2.0859 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2742 1.7410 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1803 0.5809 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1554 0.7909 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0639 1.9836 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0411 -0.4398 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8160 -0.7126 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -2.3257 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -3.4211 0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 -4.1979 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -5.4212 -0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -3.7427 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -2.3061 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7011 -1.8392 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9339 -2.4888 0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 -1.4351 1.2632 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7302 -1.7634 2.5138 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9516 -1.5659 3.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0179 -1.0609 2.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8646 0.4245 3.0685 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5630 0.8153 3.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -1.1158 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9050 -2.1680 -0.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 -2.2185 -2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 -3.2082 -3.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 -4.2418 -2.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3760 -5.3013 -3.7221 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9153 -4.1855 -1.6446 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7648 -3.1829 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4664 -3.2366 0.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1346 -0.0378 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7036 2.2796 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9499 3.9205 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2163 3.6062 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6672 2.7711 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4190 3.4426 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7425 0.6770 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4415 1.3676 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1107 0.9726 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8990 1.5476 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5077 -0.7593 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1761 -1.2335 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4859 -0.3279 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1793 -2.5268 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0660 0.4084 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5450 0.2010 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1910 2.0643 3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1533 3.2472 1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 2.5362 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 1.6293 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 3.9388 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 0.6963 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 1.6979 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 2.8904 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 0.6656 -3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 2.2130 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8922 -0.6494 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 0.5569 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7392 -2.1355 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9018 -1.3877 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 -0.2239 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2666 -0.1144 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1459 1.1527 -0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5965 0.4668 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4891 1.8192 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1053 2.8470 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4322 2.7734 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3393 2.4567 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 1.4205 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1016 -0.4392 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1393 0.1834 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1937 0.1061 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9742 1.2773 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9056 3.0346 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1415 2.2679 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6490 1.5250 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8709 2.6559 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6863 0.3463 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5596 -0.3024 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6263 0.9233 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0002 1.8545 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5988 2.9247 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3260 2.0503 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7699 -0.2761 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4673 -1.3392 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2684 -1.3886 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1587 0.2139 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7439 -1.2756 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 -2.7353 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 -1.7324 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -3.9965 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 -4.3712 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 -1.6263 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -0.9968 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 -3.2322 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -2.9804 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -0.5579 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9096 -2.8592 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2829 -2.0565 4.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -1.6088 3.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7693 -1.1282 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2518 0.5057 4.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 1.7278 3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8057 -0.7429 0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4893 -1.4134 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -3.2264 -3.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 -6.2653 -3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7306 -5.1548 -4.6856 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 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 27 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 57 58 1 0 53 59 1 0 59 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 63 65 2 0 65 66 1 0 66 67 2 0 59 68 1 0 57 10 1 0 66 60 1 0 68 15 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 1 7 81 1 0 8 82 1 0 9 83 1 0 10 84 1 1 11 85 1 1 12 86 1 0 13 87 1 1 14 88 1 0 15 89 1 6 16 90 1 0 16 91 1 0 20 92 1 0 24 93 1 0 26 94 1 0 26 95 1 0 27 96 1 1 31 97 1 0 31 98 1 0 32 99 1 0 32100 1 0 33101 1 0 33102 1 0 34103 1 0 34104 1 0 35105 1 0 35106 1 0 36107 1 0 36108 1 0 37109 1 0 37110 1 0 38111 1 0 38112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 42118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 49128 1 0 49129 1 0 50130 1 0 51131 1 0 52132 1 0 52133 1 0 53134 1 1 54135 1 6 55136 1 0 56137 1 0 56138 1 0 57139 1 1 58140 1 0 59141 1 1 61142 1 0 62143 1 0 64144 1 0 64145 1 0 M END PDB for HMDB0292888 (CDP-DG(5-iso PGF2VI/a-15:0))HEADER PROTEIN 17-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-SEP-21 0 HETATM 1 N UNK 0 -5.463 -3.905 0.000 0.00 0.00 N+0 HETATM 2 C UNK 0 -4.509 -2.629 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -3.012 -2.990 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -1.951 -1.874 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.420 -2.135 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 -2.387 -0.397 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.885 -0.036 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -4.946 -1.152 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.326 0.720 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.196 2.072 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.458 3.690 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.626 5.330 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.785 6.716 0.000 0.00 0.00 O+0 HETATM 14 P UNK 0 -0.287 7.345 0.000 0.00 0.00 P+0 HETATM 15 O UNK 0 -1.709 8.278 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -0.471 9.077 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 1.330 7.554 0.000 0.00 0.00 O+0 HETATM 18 P UNK 0 2.919 7.220 0.000 0.00 0.00 P+0 HETATM 19 O UNK 0 3.885 8.759 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 2.529 8.843 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 4.319 6.415 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 5.337 5.190 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.162 3.797 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.979 2.433 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 7.333 0.902 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 6.795 -0.552 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 7.968 -1.657 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 5.602 -1.566 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.090 -2.014 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 2.492 -1.979 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.975 -1.436 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.080 -0.087 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.403 0.749 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 1.382 2.161 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 2.737 1.502 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.393 2.994 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 3.888 2.411 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 1.970 4.464 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 3.483 4.542 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4.605 5.596 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 5.971 6.863 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 5.581 8.807 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 7.728 7.453 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 8.664 8.734 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 10.385 8.452 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 11.343 9.764 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 12.874 9.599 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 7.815 4.545 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 7.858 6.348 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 6.638 7.589 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 9.415 7.464 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 11.260 6.911 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 12.850 6.862 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 13.868 5.626 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 15.056 6.666 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 16.391 5.849 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 17.436 7.045 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 18.706 6.104 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 19.937 7.096 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 21.276 6.243 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 22.589 7.140 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 22.847 8.691 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 24.022 6.348 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 25.387 7.230 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.936 3.976 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.100 2.527 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 0.445 4.633 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 0.456 6.218 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 8 CONECT 3 2 4 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 9 CONECT 7 6 8 CONECT 8 7 2 CONECT 9 6 10 32 CONECT 10 9 11 CONECT 11 10 12 65 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 16 17 CONECT 15 14 CONECT 16 14 CONECT 17 14 18 CONECT 18 17 19 20 21 CONECT 19 18 CONECT 20 18 CONECT 21 18 22 CONECT 22 21 23 CONECT 23 22 24 48 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 9 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 67 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 CONECT 48 23 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 CONECT 64 63 CONECT 65 11 66 67 CONECT 66 65 CONECT 67 65 38 68 CONECT 68 67 MASTER 0 0 0 0 0 0 0 0 68 0 140 0 END 3D PDB for HMDB0292888 (CDP-DG(5-iso PGF2VI/a-15:0))COMPND HMDB0292888 HETATM 1 C1 UNL 1 -13.337 3.147 0.664 1.00 0.00 C HETATM 2 C2 UNL 1 -12.274 2.736 -0.320 1.00 0.00 C HETATM 3 C3 UNL 1 -11.847 1.317 0.039 1.00 0.00 C HETATM 4 C4 UNL 1 -10.785 0.875 -0.928 1.00 0.00 C HETATM 5 C5 UNL 1 -10.355 -0.521 -0.603 1.00 0.00 C HETATM 6 C6 UNL 1 -9.785 -0.625 0.773 1.00 0.00 C HETATM 7 O1 UNL 1 -9.402 -1.969 1.010 1.00 0.00 O HETATM 8 C7 UNL 1 -8.513 0.172 0.839 1.00 0.00 C HETATM 9 C8 UNL 1 -7.976 0.542 1.965 1.00 0.00 C HETATM 10 C9 UNL 1 -6.759 1.314 2.257 1.00 0.00 C HETATM 11 C10 UNL 1 -6.239 2.165 1.206 1.00 0.00 C HETATM 12 O2 UNL 1 -7.199 2.403 0.219 1.00 0.00 O HETATM 13 C11 UNL 1 -4.951 1.959 0.529 1.00 0.00 C HETATM 14 O3 UNL 1 -4.467 3.235 0.079 1.00 0.00 O HETATM 15 C12 UNL 1 -4.946 1.091 -0.708 1.00 0.00 C HETATM 16 C13 UNL 1 -4.360 1.820 -1.924 1.00 0.00 C HETATM 17 O4 UNL 1 -3.171 1.303 -2.358 1.00 0.00 O HETATM 18 P1 UNL 1 -1.797 2.055 -1.809 1.00 0.00 P HETATM 19 O5 UNL 1 -1.885 3.561 -1.831 1.00 0.00 O HETATM 20 O6 UNL 1 -0.526 1.644 -2.884 1.00 0.00 O HETATM 21 O7 UNL 1 -1.342 1.446 -0.302 1.00 0.00 O HETATM 22 P2 UNL 1 0.297 1.565 -0.016 1.00 0.00 P HETATM 23 O8 UNL 1 0.464 2.085 1.416 1.00 0.00 O HETATM 24 O9 UNL 1 1.054 2.680 -1.034 1.00 0.00 O HETATM 25 O10 UNL 1 0.998 0.053 -0.089 1.00 0.00 O HETATM 26 C14 UNL 1 1.671 -0.301 1.080 1.00 0.00 C HETATM 27 C15 UNL 1 2.577 -1.460 0.740 1.00 0.00 C HETATM 28 O11 UNL 1 3.804 -0.882 0.308 1.00 0.00 O HETATM 29 C16 UNL 1 4.980 -1.185 0.928 1.00 0.00 C HETATM 30 O12 UNL 1 5.048 -1.973 1.890 1.00 0.00 O HETATM 31 C17 UNL 1 6.267 -0.556 0.449 1.00 0.00 C HETATM 32 C18 UNL 1 5.906 0.445 -0.582 1.00 0.00 C HETATM 33 C19 UNL 1 6.975 1.185 -1.253 1.00 0.00 C HETATM 34 C20 UNL 1 7.814 2.080 -0.465 1.00 0.00 C HETATM 35 C21 UNL 1 8.643 1.569 0.653 1.00 0.00 C HETATM 36 C22 UNL 1 9.594 0.483 0.262 1.00 0.00 C HETATM 37 C23 UNL 1 10.555 0.940 -0.780 1.00 0.00 C HETATM 38 C24 UNL 1 11.428 2.086 -0.365 1.00 0.00 C HETATM 39 C25 UNL 1 12.274 1.741 0.841 1.00 0.00 C HETATM 40 C26 UNL 1 13.180 0.581 0.603 1.00 0.00 C HETATM 41 C27 UNL 1 14.155 0.791 -0.512 1.00 0.00 C HETATM 42 C28 UNL 1 15.064 1.984 -0.255 1.00 0.00 C HETATM 43 C29 UNL 1 15.041 -0.440 -0.637 1.00 0.00 C HETATM 44 C30 UNL 1 15.816 -0.713 0.623 1.00 0.00 C HETATM 45 C31 UNL 1 2.045 -2.326 -0.389 1.00 0.00 C HETATM 46 O13 UNL 1 1.324 -3.421 0.078 1.00 0.00 O HETATM 47 C32 UNL 1 0.379 -4.198 -0.518 1.00 0.00 C HETATM 48 O14 UNL 1 0.608 -5.421 -0.857 1.00 0.00 O HETATM 49 C33 UNL 1 -1.003 -3.743 -0.841 1.00 0.00 C HETATM 50 C34 UNL 1 -1.130 -2.306 -0.671 1.00 0.00 C HETATM 51 C35 UNL 1 -1.701 -1.839 0.407 1.00 0.00 C HETATM 52 C36 UNL 1 -2.934 -2.489 0.887 1.00 0.00 C HETATM 53 C37 UNL 1 -3.996 -1.435 1.263 1.00 0.00 C HETATM 54 C38 UNL 1 -4.730 -1.763 2.514 1.00 0.00 C HETATM 55 O15 UNL 1 -3.952 -1.566 3.663 1.00 0.00 O HETATM 56 C39 UNL 1 -6.018 -1.061 2.754 1.00 0.00 C HETATM 57 C40 UNL 1 -5.865 0.425 3.069 1.00 0.00 C HETATM 58 O16 UNL 1 -4.563 0.815 3.214 1.00 0.00 O HETATM 59 C41 UNL 1 -4.780 -1.116 0.065 1.00 0.00 C HETATM 60 N1 UNL 1 -4.905 -2.168 -0.924 1.00 0.00 N HETATM 61 C42 UNL 1 -4.192 -2.218 -2.074 1.00 0.00 C HETATM 62 C43 UNL 1 -4.310 -3.208 -3.005 1.00 0.00 C HETATM 63 C44 UNL 1 -5.204 -4.242 -2.797 1.00 0.00 C HETATM 64 N2 UNL 1 -5.376 -5.301 -3.722 1.00 0.00 N HETATM 65 N3 UNL 1 -5.915 -4.186 -1.645 1.00 0.00 N HETATM 66 C45 UNL 1 -5.765 -3.183 -0.748 1.00 0.00 C HETATM 67 O17 UNL 1 -6.466 -3.237 0.266 1.00 0.00 O HETATM 68 O18 UNL 1 -4.135 -0.038 -0.586 1.00 0.00 O HETATM 69 H1 UNL 1 -13.704 2.280 1.247 1.00 0.00 H HETATM 70 H2 UNL 1 -12.950 3.921 1.357 1.00 0.00 H HETATM 71 H3 UNL 1 -14.216 3.606 0.153 1.00 0.00 H HETATM 72 H4 UNL 1 -12.667 2.771 -1.355 1.00 0.00 H HETATM 73 H5 UNL 1 -11.419 3.443 -0.223 1.00 0.00 H HETATM 74 H6 UNL 1 -12.742 0.677 0.017 1.00 0.00 H HETATM 75 H7 UNL 1 -11.442 1.368 1.069 1.00 0.00 H HETATM 76 H8 UNL 1 -11.111 0.973 -1.973 1.00 0.00 H HETATM 77 H9 UNL 1 -9.899 1.548 -0.830 1.00 0.00 H HETATM 78 H10 UNL 1 -9.508 -0.759 -1.314 1.00 0.00 H HETATM 79 H11 UNL 1 -11.176 -1.233 -0.790 1.00 0.00 H HETATM 80 H12 UNL 1 -10.486 -0.328 1.569 1.00 0.00 H HETATM 81 H13 UNL 1 -10.179 -2.527 0.734 1.00 0.00 H HETATM 82 H14 UNL 1 -8.066 0.408 -0.107 1.00 0.00 H HETATM 83 H15 UNL 1 -8.545 0.201 2.863 1.00 0.00 H HETATM 84 H16 UNL 1 -7.191 2.064 3.043 1.00 0.00 H HETATM 85 H17 UNL 1 -6.153 3.247 1.640 1.00 0.00 H HETATM 86 H18 UNL 1 -6.796 2.536 -0.681 1.00 0.00 H HETATM 87 H19 UNL 1 -4.098 1.629 1.136 1.00 0.00 H HETATM 88 H20 UNL 1 -4.784 3.939 0.690 1.00 0.00 H HETATM 89 H21 UNL 1 -5.943 0.696 -0.982 1.00 0.00 H HETATM 90 H22 UNL 1 -5.087 1.698 -2.780 1.00 0.00 H HETATM 91 H23 UNL 1 -4.253 2.890 -1.786 1.00 0.00 H HETATM 92 H24 UNL 1 -0.517 0.666 -3.018 1.00 0.00 H HETATM 93 H25 UNL 1 1.491 2.213 -1.770 1.00 0.00 H HETATM 94 H26 UNL 1 0.892 -0.649 1.804 1.00 0.00 H HETATM 95 H27 UNL 1 2.236 0.557 1.504 1.00 0.00 H HETATM 96 H28 UNL 1 2.739 -2.136 1.618 1.00 0.00 H HETATM 97 H29 UNL 1 6.902 -1.388 0.023 1.00 0.00 H HETATM 98 H30 UNL 1 6.759 -0.224 1.355 1.00 0.00 H HETATM 99 H31 UNL 1 5.267 -0.114 -1.349 1.00 0.00 H HETATM 100 H32 UNL 1 5.146 1.153 -0.101 1.00 0.00 H HETATM 101 H33 UNL 1 7.596 0.467 -1.891 1.00 0.00 H HETATM 102 H34 UNL 1 6.489 1.819 -2.064 1.00 0.00 H HETATM 103 H35 UNL 1 7.105 2.847 0.017 1.00 0.00 H HETATM 104 H36 UNL 1 8.432 2.773 -1.128 1.00 0.00 H HETATM 105 H37 UNL 1 9.339 2.457 0.924 1.00 0.00 H HETATM 106 H38 UNL 1 8.095 1.421 1.577 1.00 0.00 H HETATM 107 H39 UNL 1 9.102 -0.439 -0.103 1.00 0.00 H HETATM 108 H40 UNL 1 10.139 0.183 1.198 1.00 0.00 H HETATM 109 H41 UNL 1 11.194 0.106 -1.127 1.00 0.00 H HETATM 110 H42 UNL 1 9.974 1.277 -1.669 1.00 0.00 H HETATM 111 H43 UNL 1 10.906 3.035 -0.201 1.00 0.00 H HETATM 112 H44 UNL 1 12.142 2.268 -1.209 1.00 0.00 H HETATM 113 H45 UNL 1 11.649 1.525 1.735 1.00 0.00 H HETATM 114 H46 UNL 1 12.871 2.656 1.084 1.00 0.00 H HETATM 115 H47 UNL 1 13.686 0.346 1.563 1.00 0.00 H HETATM 116 H48 UNL 1 12.560 -0.302 0.343 1.00 0.00 H HETATM 117 H49 UNL 1 13.626 0.923 -1.466 1.00 0.00 H HETATM 118 H50 UNL 1 16.000 1.855 -0.815 1.00 0.00 H HETATM 119 H51 UNL 1 14.599 2.925 -0.637 1.00 0.00 H HETATM 120 H52 UNL 1 15.326 2.050 0.827 1.00 0.00 H HETATM 121 H53 UNL 1 15.770 -0.276 -1.463 1.00 0.00 H HETATM 122 H54 UNL 1 14.467 -1.339 -0.901 1.00 0.00 H HETATM 123 H55 UNL 1 15.268 -1.389 1.313 1.00 0.00 H HETATM 124 H56 UNL 1 16.159 0.214 1.101 1.00 0.00 H HETATM 125 H57 UNL 1 16.744 -1.276 0.326 1.00 0.00 H HETATM 126 H58 UNL 1 2.988 -2.735 -0.878 1.00 0.00 H HETATM 127 H59 UNL 1 1.579 -1.732 -1.184 1.00 0.00 H HETATM 128 H60 UNL 1 -1.118 -3.996 -1.942 1.00 0.00 H HETATM 129 H61 UNL 1 -1.770 -4.371 -0.359 1.00 0.00 H HETATM 130 H62 UNL 1 -0.739 -1.626 -1.464 1.00 0.00 H HETATM 131 H63 UNL 1 -1.314 -0.997 0.954 1.00 0.00 H HETATM 132 H64 UNL 1 -3.326 -3.232 0.212 1.00 0.00 H HETATM 133 H65 UNL 1 -2.656 -2.980 1.862 1.00 0.00 H HETATM 134 H66 UNL 1 -3.342 -0.558 1.565 1.00 0.00 H HETATM 135 H67 UNL 1 -4.910 -2.859 2.494 1.00 0.00 H HETATM 136 H68 UNL 1 -4.283 -2.056 4.439 1.00 0.00 H HETATM 137 H69 UNL 1 -6.502 -1.609 3.615 1.00 0.00 H HETATM 138 H70 UNL 1 -6.769 -1.128 1.971 1.00 0.00 H HETATM 139 H71 UNL 1 -6.252 0.506 4.140 1.00 0.00 H HETATM 140 H72 UNL 1 -4.539 1.728 3.534 1.00 0.00 H HETATM 141 H73 UNL 1 -5.806 -0.743 0.230 1.00 0.00 H HETATM 142 H74 UNL 1 -3.489 -1.413 -2.244 1.00 0.00 H HETATM 143 H75 UNL 1 -3.732 -3.226 -3.909 1.00 0.00 H HETATM 144 H76 UNL 1 -5.135 -6.265 -3.420 1.00 0.00 H HETATM 145 H77 UNL 1 -5.731 -5.155 -4.686 1.00 0.00 H CONECT 1 2 69 70 71 CONECT 2 3 72 73 CONECT 3 4 74 75 CONECT 4 5 76 77 CONECT 5 6 78 79 CONECT 6 7 8 80 CONECT 7 81 CONECT 8 9 9 82 CONECT 9 10 83 CONECT 10 11 57 84 CONECT 11 12 13 85 CONECT 12 86 CONECT 13 14 15 87 CONECT 14 88 CONECT 15 16 68 89 CONECT 16 17 90 91 CONECT 17 18 CONECT 18 19 19 20 21 CONECT 20 92 CONECT 21 22 CONECT 22 23 23 24 25 CONECT 24 93 CONECT 25 26 CONECT 26 27 94 95 CONECT 27 28 45 96 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 97 98 CONECT 32 33 99 100 CONECT 33 34 101 102 CONECT 34 35 103 104 CONECT 35 36 105 106 CONECT 36 37 107 108 CONECT 37 38 109 110 CONECT 38 39 111 112 CONECT 39 40 113 114 CONECT 40 41 115 116 CONECT 41 42 43 117 CONECT 42 118 119 120 CONECT 43 44 121 122 CONECT 44 123 124 125 CONECT 45 46 126 127 CONECT 46 47 CONECT 47 48 48 49 CONECT 49 50 128 129 CONECT 50 51 51 130 CONECT 51 52 131 CONECT 52 53 132 133 CONECT 53 54 59 134 CONECT 54 55 56 135 CONECT 55 136 CONECT 56 57 137 138 CONECT 57 58 139 CONECT 58 140 CONECT 59 60 68 141 CONECT 60 61 66 CONECT 61 62 62 142 CONECT 62 63 143 CONECT 63 64 65 65 CONECT 64 144 145 CONECT 65 66 CONECT 66 67 67 END SMILES for HMDB0292888 (CDP-DG(5-iso PGF2VI/a-15:0))CCCCC[C@@H](O)C=C[C@H]1[C@H](O)C[C@H](O)[C@H]2C\C=C/CC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC(C)CC INCHI for HMDB0292888 (CDP-DG(5-iso PGF2VI/a-15:0))InChI=1S/C45H77N3O18P2/c1-4-6-13-19-32(49)23-24-34-36(50)27-37(51)35-20-16-17-21-40(52)61-28-33(64-41(53)22-15-12-10-8-7-9-11-14-18-31(3)5-2)29-62-67(57,58)66-68(59,60)63-30-38(43(55)42(34)54)65-44(35)48-26-25-39(46)47-45(48)56/h16-17,23-26,31-38,42-44,49-51,54-55H,4-15,18-22,27-30H2,1-3H3,(H,57,58)(H,59,60)(H2,46,47,56)/b17-16-,24-23?/t31?,32-,33-,34+,35-,36?,37?,38-,42+,43-,44-/m1/s1 3D Structure for HMDB0292888 (CDP-DG(5-iso PGF2VI/a-15:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C45H77N3O18P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1010.062 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1009.467736647 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl 12-methyltetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,9R,14Z,17R,18S,20R,21S,22S,23S,25R)-25-(4-amino-2-oxopyrimidin-1-yl)-4,6,18,20,22,23-hexahydroxy-21-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-4,6,12-trioxo-3,5,7,11,24-pentaoxa-4lambda5,6lambda5-diphosphabicyclo[15.6.2]pentacos-14-en-9-yl 12-methyltetradecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC[C@@H](O)C=C[C@H]1[C@H](O)C[C@H](O)[C@H]2C\C=C/CC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@@H](O[C@H]2N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C45H77N3O18P2/c1-4-6-13-19-32(49)23-24-34-36(50)27-37(51)35-20-16-17-21-40(52)61-28-33(64-41(53)22-15-12-10-8-7-9-11-14-18-31(3)5-2)29-62-67(57,58)66-68(59,60)63-30-38(43(55)42(34)54)65-44(35)48-26-25-39(46)47-45(48)56/h16-17,23-26,31-38,42-44,49-51,54-55H,4-15,18-22,27-30H2,1-3H3,(H,57,58)(H,59,60)(H2,46,47,56)/b17-16-,24-23?/t31?,32-,33-,34+,35-,36?,37?,38-,42+,43-,44-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XUWMNXGEYHAJBL-LXTDWMIVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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