Showing metabocard for PG(i-13:0/6 keto-PGF1alpha) (HMDB0271181)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-12 19:10:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:58:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0271181 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PG(i-13:0/6 keto-PGF1alpha) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PG(i-13:0/6 keto-PGF1alpha) is an oxidized phosphatidylglycerol (PG). Oxidized phosphatidylglycerols are glycerophospholipids in which a phosphoglycerol moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylglycerols 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, phosphatidylglycerols 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. PG(i-13:0/6 keto-PGF1alpha), in particular, consists of one chain of one 11-methyldodecanoyl at the C-1 position and one chain of 6-Keto-prostaglandin F1alpha 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 PGs can be synthesized via three different routes. In one route, the oxidized PG is synthetized de novo following the same mechanisms as for PGs 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 PG backbone, mainly through the action of LOX (PMID: 33329396 ). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0271181 (PG(i-13:0/6 keto-PGF1alpha))Mrv1652309122121102D 54 54 0 0 1 0 999 V2000 7.3567 -20.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3567 -19.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 -19.1417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9278 -19.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 -18.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -17.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -17.0792 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 -17.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7528 -17.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -16.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 -15.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 -15.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9278 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -15.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -13.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -13.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3567 -14.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0712 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0712 -15.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7857 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5002 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2146 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9291 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6436 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6436 -13.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3580 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0725 -14.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1587 -13.7837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5457 -13.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9657 -13.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3782 -14.3267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1987 -14.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8262 -14.9398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9977 -15.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3846 -16.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5561 -17.1058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9431 -17.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3408 -17.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5123 -18.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2969 -18.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4684 -19.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2531 -19.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 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 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 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 1 0 0 0 0 26 28 1 0 0 0 0 12 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 39 45 1 0 0 0 0 45 46 1 6 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 M END 3D MOL for HMDB0271181 (PG(i-13:0/6 keto-PGF1alpha))HMDB0271181 RDKit 3D PG(i-13:0/6 keto-PGF1alpha) 125125 0 0 0 0 0 0 0 0999 V2000 13.7013 1.7681 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7428 2.7467 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9523 2.0626 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1628 0.9042 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3695 0.1972 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6203 -0.9387 0.0507 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8663 -1.6471 -0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7116 -0.4576 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.6161 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 -0.2049 2.0362 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8936 0.4141 3.2885 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0812 0.1052 4.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8739 1.9108 3.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 2.1130 2.0889 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6419 2.5429 2.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 0.8018 1.4043 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0362 0.3150 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.0891 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 0.8720 1.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 2.1192 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 1.5817 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 0.8427 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 0.2875 -2.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -0.4122 -3.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -0.9611 -4.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -0.5328 -2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -1.2430 -2.8251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9878 -0.3169 -2.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 0.3378 -1.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 -0.2393 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 -1.4777 -0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 0.5219 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0541 1.1681 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8675 2.1106 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9776 2.8546 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 3.8110 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6221 3.2321 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5451 2.1540 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3754 1.4430 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3374 2.1328 1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9122 3.0728 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2307 3.5625 3.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1287 2.3859 3.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 -2.4684 -1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -3.2758 -2.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -4.6913 -1.3187 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.7145 -4.3941 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -5.7505 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 -5.4562 -1.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -6.8129 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 -7.5087 -1.9228 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3921 -6.9840 -2.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 -8.9877 -2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5243 -9.7137 -2.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1730 1.0727 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2727 1.2462 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4520 2.3108 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0362 3.1453 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2584 3.6125 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6443 1.7263 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2860 2.8399 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8559 0.2413 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4520 1.3193 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0684 -0.2796 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6600 0.8898 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3629 -1.6044 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4928 -1.9990 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1304 0.0119 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 -1.1135 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8313 -1.1345 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8986 0.0553 3.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 -0.8612 4.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7360 2.4105 4.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8325 2.2151 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 2.9371 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 3.4533 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5737 0.8582 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 -0.7787 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 0.3129 2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 2.7743 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 2.8408 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 2.4849 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 1.0207 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 1.4807 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 -0.0208 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 1.0851 -3.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -0.4569 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 -1.6291 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 -0.8097 -3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 0.4934 -3.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 -0.1568 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 1.2872 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3536 1.5785 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7438 0.3558 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4289 1.4835 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 2.7914 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 3.4268 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6365 2.0799 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4489 4.4304 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1134 4.5529 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2903 4.1195 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0133 2.9033 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9578 1.3854 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2153 2.6146 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9769 0.6730 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7168 0.7210 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1418 1.4158 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9865 2.7724 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3883 3.9693 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0301 3.6640 4.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0308 2.8106 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4789 4.5441 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4737 1.3344 3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0326 2.4803 3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3734 2.9182 4.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -3.1043 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -2.3063 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -6.2527 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -6.9229 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -7.3504 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -7.4404 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 -6.4723 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -9.1124 -3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6929 -9.4300 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -10.2851 -1.4387 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 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 27 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 16 10 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 1 7 67 1 0 8 68 1 0 9 69 1 0 10 70 1 1 11 71 1 1 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 6 15 76 1 0 16 77 1 6 17 78 1 0 17 79 1 0 20 80 1 0 20 81 1 0 21 82 1 0 21 83 1 0 22 84 1 0 22 85 1 0 23 86 1 0 23 87 1 0 27 88 1 6 28 89 1 0 28 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 42110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 48118 1 0 50119 1 0 50120 1 0 51121 1 1 52122 1 0 53123 1 0 53124 1 0 54125 1 0 M END 3D SDF for HMDB0271181 (PG(i-13:0/6 keto-PGF1alpha))Mrv1652309122121102D 54 54 0 0 1 0 999 V2000 7.3567 -20.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3567 -19.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 -19.1417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9278 -19.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 -18.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -17.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -17.0792 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 -17.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7528 -17.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -16.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 -15.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6423 -15.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9278 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 -15.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -13.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -13.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3567 -14.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0712 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0712 -15.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7857 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5002 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2146 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9291 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6436 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6436 -13.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3580 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0725 -14.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1587 -13.7837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5457 -13.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9657 -13.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3782 -14.3267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1987 -14.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8262 -14.9398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9977 -15.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3846 -16.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5561 -17.1058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9431 -17.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3408 -17.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5123 -18.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2969 -18.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4684 -19.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2531 -19.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 6 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 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 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 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 1 0 0 0 0 26 28 1 0 0 0 0 12 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 39 38 1 1 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 1 0 0 0 43 45 1 0 0 0 0 39 45 1 0 0 0 0 45 46 1 6 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > <DATABASE_ID> HMDB0271181 > <DATABASE_NAME> hmdb > <SMILES> CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)CO > <INCHI_IDENTIFIER> InChI=1S/C39H71O14P/c1-4-5-11-17-30(41)21-22-34-35(37(45)24-36(34)44)23-31(42)18-14-15-20-39(47)53-33(28-52-54(48,49)51-26-32(43)25-40)27-50-38(46)19-13-10-8-6-7-9-12-16-29(2)3/h21-22,29-30,32-37,40-41,43-45H,4-20,23-28H2,1-3H3,(H,48,49)/b22-21+/t30-,32-,33+,34+,35+,36+,37-/m0/s1 > <INCHI_KEY> ZIUPULWFDKGUHR-HMZCMTBGSA-N > <FORMULA> C39H71O14P > <MOLECULAR_WEIGHT> 794.957 > <EXACT_MASS> 794.458143964 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 125 > <JCHEM_AVERAGE_POLARIZABILITY> 89.57255313317059 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-[(11-methyldodecanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid > <ALOGPS_LOGP> 3.73 > <JCHEM_LOGP> 4.9829715266666685 > <ALOGPS_LOGS> -5.18 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.585988721489812 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.8909057936230287 > <JCHEM_PKA_STRONGEST_BASIC> -1.6264451917063267 > <JCHEM_POLAR_SURFACE_AREA> 226.57999999999996 > <JCHEM_REFRACTIVITY> 204.36540000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 35 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.27e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-[(11-methyldodecanoyl)oxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0271181 (PG(i-13:0/6 keto-PGF1alpha))HMDB0271181 RDKit 3D PG(i-13:0/6 keto-PGF1alpha) 125125 0 0 0 0 0 0 0 0999 V2000 13.7013 1.7681 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7428 2.7467 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9523 2.0626 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1628 0.9042 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3695 0.1972 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6203 -0.9387 0.0507 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8663 -1.6471 -0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7116 -0.4576 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4082 -0.6161 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 -0.2049 2.0362 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8936 0.4141 3.2885 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0812 0.1052 4.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8739 1.9108 3.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 2.1130 2.0889 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6419 2.5429 2.8992 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 0.8018 1.4043 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0362 0.3150 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 1.0891 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 0.8720 1.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 2.1192 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 1.5817 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 0.8427 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 0.2875 -2.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -0.4122 -3.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -0.9611 -4.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -0.5328 -2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -1.2430 -2.8251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9878 -0.3169 -2.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 0.3378 -1.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 -0.2393 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4854 -1.4777 -0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 0.5219 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0541 1.1681 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8675 2.1106 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9776 2.8546 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 3.8110 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6221 3.2321 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5451 2.1540 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3754 1.4430 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3374 2.1328 1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9122 3.0728 2.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2307 3.5625 3.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1287 2.3859 3.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 -2.4684 -1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8564 -3.2758 -2.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 -4.6913 -1.3187 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.7145 -4.3941 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -5.7505 -1.8186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 -5.4562 -1.4745 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -6.8129 -1.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6075 -7.5087 -1.9228 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3921 -6.9840 -2.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 -8.9877 -2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5243 -9.7137 -2.2394 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1730 1.0727 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2727 1.2462 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4520 2.3108 2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0362 3.1453 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2584 3.6125 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6443 1.7263 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2860 2.8399 -0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8559 0.2413 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4520 1.3193 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0684 -0.2796 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6600 0.8898 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3629 -1.6044 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4928 -1.9990 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1304 0.0119 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 -1.1135 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8313 -1.1345 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8986 0.0553 3.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2877 -0.8612 4.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7360 2.4105 4.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8325 2.2151 2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 2.9371 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3332 3.4533 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5737 0.8582 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 -0.7787 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 0.3129 2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8892 2.7743 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 2.8408 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 2.4849 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 1.0207 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 1.4807 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 -0.0208 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 1.0851 -3.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -0.4569 -3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6215 -1.6291 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8533 -0.8097 -3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 0.4934 -3.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7897 -0.1568 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9338 1.2872 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3536 1.5785 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7438 0.3558 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4289 1.4835 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 2.7914 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 3.4268 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6365 2.0799 -2.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4489 4.4304 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1134 4.5529 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2903 4.1195 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0133 2.9033 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9578 1.3854 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2153 2.6146 -1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9769 0.6730 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7168 0.7210 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1418 1.4158 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9865 2.7724 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3883 3.9693 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0301 3.6640 4.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0308 2.8106 3.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4789 4.5441 2.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4737 1.3344 3.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0326 2.4803 3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3734 2.9182 4.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -3.1043 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -2.3063 -0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 -6.2527 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7353 -6.9229 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -7.3504 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -7.4404 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1763 -6.4723 -2.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -9.1124 -3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6929 -9.4300 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -10.2851 -1.4387 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 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 27 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 16 10 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 1 7 67 1 0 8 68 1 0 9 69 1 0 10 70 1 1 11 71 1 1 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 6 15 76 1 0 16 77 1 6 17 78 1 0 17 79 1 0 20 80 1 0 20 81 1 0 21 82 1 0 21 83 1 0 22 84 1 0 22 85 1 0 23 86 1 0 23 87 1 0 27 88 1 6 28 89 1 0 28 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 42110 1 0 42111 1 0 42112 1 0 43113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 48118 1 0 50119 1 0 50120 1 0 51121 1 1 52122 1 0 53123 1 0 53124 1 0 54125 1 0 M END PDB for HMDB0271181 (PG(i-13:0/6 keto-PGF1alpha))HEADER PROTEIN 12-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-21 0 HETATM 1 O UNK 0 13.733 -38.041 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 13.733 -36.501 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 12.399 -35.731 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 11.065 -36.501 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 12.399 -34.191 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 11.065 -33.421 0.000 0.00 0.00 O+0 HETATM 7 P UNK 0 11.065 -31.881 0.000 0.00 0.00 P+0 HETATM 8 O UNK 0 9.525 -31.881 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 12.605 -31.881 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 11.065 -30.341 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 12.399 -29.571 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.399 -28.031 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.065 -27.261 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 9.732 -28.031 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 8.398 -27.261 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 8.398 -25.721 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 7.064 -28.031 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.731 -27.261 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.397 -28.031 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 3.063 -27.261 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.729 -28.031 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.396 -27.261 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.938 -28.031 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.272 -27.261 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.605 -28.031 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.939 -27.261 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.273 -28.031 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.939 -25.721 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 13.733 -27.261 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 15.066 -28.031 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 15.066 -29.571 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 16.400 -27.261 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 17.734 -28.031 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 19.067 -27.261 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 20.401 -28.031 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.735 -27.261 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 21.735 -25.721 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 23.068 -28.031 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 24.402 -27.261 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 24.563 -25.730 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 23.419 -24.699 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 26.069 -25.409 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 26.839 -26.743 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 28.371 -26.904 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 25.809 -27.888 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 26.129 -29.394 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 24.985 -30.424 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 25.305 -31.931 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 24.160 -32.961 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 26.769 -32.407 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 27.090 -33.913 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 28.554 -34.389 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 28.874 -35.895 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 30.339 -36.371 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 CONECT 6 5 7 CONECT 7 6 8 9 10 CONECT 8 7 CONECT 9 7 CONECT 10 7 11 CONECT 11 10 12 CONECT 12 11 13 29 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 CONECT 29 12 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 39 CONECT 39 38 40 45 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 39 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 MASTER 0 0 0 0 0 0 0 0 54 0 108 0 END 3D PDB for HMDB0271181 (PG(i-13:0/6 keto-PGF1alpha))COMPND HMDB0271181 HETATM 1 C1 UNL 1 13.701 1.768 1.659 1.00 0.00 C HETATM 2 C2 UNL 1 12.743 2.747 1.013 1.00 0.00 C HETATM 3 C3 UNL 1 11.952 2.063 -0.098 1.00 0.00 C HETATM 4 C4 UNL 1 11.163 0.904 0.485 1.00 0.00 C HETATM 5 C5 UNL 1 10.369 0.197 -0.590 1.00 0.00 C HETATM 6 C6 UNL 1 9.620 -0.939 0.051 1.00 0.00 C HETATM 7 O1 UNL 1 8.866 -1.647 -0.888 1.00 0.00 O HETATM 8 C7 UNL 1 8.712 -0.458 1.154 1.00 0.00 C HETATM 9 C8 UNL 1 7.408 -0.616 1.054 1.00 0.00 C HETATM 10 C9 UNL 1 6.391 -0.205 2.036 1.00 0.00 C HETATM 11 C10 UNL 1 6.894 0.414 3.288 1.00 0.00 C HETATM 12 O2 UNL 1 6.081 0.105 4.392 1.00 0.00 O HETATM 13 C11 UNL 1 6.874 1.911 3.024 1.00 0.00 C HETATM 14 C12 UNL 1 5.688 2.113 2.089 1.00 0.00 C HETATM 15 O3 UNL 1 4.642 2.543 2.899 1.00 0.00 O HETATM 16 C13 UNL 1 5.414 0.802 1.404 1.00 0.00 C HETATM 17 C14 UNL 1 4.036 0.315 1.766 1.00 0.00 C HETATM 18 C15 UNL 1 2.919 1.089 1.232 1.00 0.00 C HETATM 19 O4 UNL 1 1.785 0.872 1.682 1.00 0.00 O HETATM 20 C16 UNL 1 3.010 2.119 0.188 1.00 0.00 C HETATM 21 C17 UNL 1 2.977 1.582 -1.206 1.00 0.00 C HETATM 22 C18 UNL 1 1.688 0.843 -1.485 1.00 0.00 C HETATM 23 C19 UNL 1 1.662 0.288 -2.876 1.00 0.00 C HETATM 24 C20 UNL 1 0.409 -0.412 -3.192 1.00 0.00 C HETATM 25 O5 UNL 1 0.321 -0.961 -4.348 1.00 0.00 O HETATM 26 O6 UNL 1 -0.678 -0.533 -2.369 1.00 0.00 O HETATM 27 C21 UNL 1 -1.845 -1.243 -2.825 1.00 0.00 C HETATM 28 C22 UNL 1 -2.988 -0.317 -2.957 1.00 0.00 C HETATM 29 O7 UNL 1 -3.479 0.338 -1.845 1.00 0.00 O HETATM 30 C23 UNL 1 -4.188 -0.239 -0.840 1.00 0.00 C HETATM 31 O8 UNL 1 -4.485 -1.478 -0.841 1.00 0.00 O HETATM 32 C24 UNL 1 -4.680 0.522 0.351 1.00 0.00 C HETATM 33 C25 UNL 1 -6.054 1.168 0.029 1.00 0.00 C HETATM 34 C26 UNL 1 -5.867 2.111 -1.086 1.00 0.00 C HETATM 35 C27 UNL 1 -6.978 2.855 -1.681 1.00 0.00 C HETATM 36 C28 UNL 1 -7.808 3.811 -0.938 1.00 0.00 C HETATM 37 C29 UNL 1 -8.622 3.232 0.177 1.00 0.00 C HETATM 38 C30 UNL 1 -9.545 2.154 -0.299 1.00 0.00 C HETATM 39 C31 UNL 1 -10.375 1.443 0.691 1.00 0.00 C HETATM 40 C32 UNL 1 -11.337 2.133 1.545 1.00 0.00 C HETATM 41 C33 UNL 1 -10.912 3.073 2.601 1.00 0.00 C HETATM 42 C34 UNL 1 -12.231 3.562 3.265 1.00 0.00 C HETATM 43 C35 UNL 1 -10.129 2.386 3.715 1.00 0.00 C HETATM 44 C36 UNL 1 -2.006 -2.468 -1.997 1.00 0.00 C HETATM 45 O9 UNL 1 -0.856 -3.276 -2.212 1.00 0.00 O HETATM 46 P1 UNL 1 -0.952 -4.691 -1.319 1.00 0.00 P HETATM 47 O10 UNL 1 -0.714 -4.394 0.138 1.00 0.00 O HETATM 48 O11 UNL 1 0.286 -5.750 -1.819 1.00 0.00 O HETATM 49 O12 UNL 1 -2.454 -5.456 -1.474 1.00 0.00 O HETATM 50 C37 UNL 1 -2.273 -6.813 -1.772 1.00 0.00 C HETATM 51 C38 UNL 1 -3.608 -7.509 -1.923 1.00 0.00 C HETATM 52 O13 UNL 1 -4.392 -6.984 -2.926 1.00 0.00 O HETATM 53 C39 UNL 1 -3.343 -8.988 -2.188 1.00 0.00 C HETATM 54 O14 UNL 1 -4.524 -9.714 -2.239 1.00 0.00 O HETATM 55 H1 UNL 1 13.173 1.073 2.314 1.00 0.00 H HETATM 56 H2 UNL 1 14.273 1.246 0.844 1.00 0.00 H HETATM 57 H3 UNL 1 14.452 2.311 2.268 1.00 0.00 H HETATM 58 H4 UNL 1 12.036 3.145 1.771 1.00 0.00 H HETATM 59 H5 UNL 1 13.258 3.612 0.560 1.00 0.00 H HETATM 60 H6 UNL 1 12.644 1.726 -0.878 1.00 0.00 H HETATM 61 H7 UNL 1 11.286 2.840 -0.533 1.00 0.00 H HETATM 62 H8 UNL 1 11.856 0.241 1.002 1.00 0.00 H HETATM 63 H9 UNL 1 10.452 1.319 1.217 1.00 0.00 H HETATM 64 H10 UNL 1 11.068 -0.280 -1.332 1.00 0.00 H HETATM 65 H11 UNL 1 9.660 0.890 -1.096 1.00 0.00 H HETATM 66 H12 UNL 1 10.363 -1.604 0.535 1.00 0.00 H HETATM 67 H13 UNL 1 9.493 -1.999 -1.580 1.00 0.00 H HETATM 68 H14 UNL 1 9.130 0.012 2.013 1.00 0.00 H HETATM 69 H15 UNL 1 7.077 -1.113 0.118 1.00 0.00 H HETATM 70 H16 UNL 1 5.831 -1.134 2.340 1.00 0.00 H HETATM 71 H17 UNL 1 7.899 0.055 3.548 1.00 0.00 H HETATM 72 H18 UNL 1 6.288 -0.861 4.598 1.00 0.00 H HETATM 73 H19 UNL 1 6.736 2.411 4.000 1.00 0.00 H HETATM 74 H20 UNL 1 7.833 2.215 2.573 1.00 0.00 H HETATM 75 H21 UNL 1 5.951 2.937 1.369 1.00 0.00 H HETATM 76 H22 UNL 1 4.333 3.453 2.667 1.00 0.00 H HETATM 77 H23 UNL 1 5.574 0.858 0.314 1.00 0.00 H HETATM 78 H24 UNL 1 3.914 -0.779 1.513 1.00 0.00 H HETATM 79 H25 UNL 1 4.005 0.313 2.890 1.00 0.00 H HETATM 80 H26 UNL 1 3.889 2.774 0.307 1.00 0.00 H HETATM 81 H27 UNL 1 2.131 2.841 0.250 1.00 0.00 H HETATM 82 H28 UNL 1 2.951 2.485 -1.886 1.00 0.00 H HETATM 83 H29 UNL 1 3.863 1.021 -1.518 1.00 0.00 H HETATM 84 H30 UNL 1 0.808 1.481 -1.308 1.00 0.00 H HETATM 85 H31 UNL 1 1.593 -0.021 -0.766 1.00 0.00 H HETATM 86 H32 UNL 1 1.861 1.085 -3.630 1.00 0.00 H HETATM 87 H33 UNL 1 2.502 -0.457 -3.008 1.00 0.00 H HETATM 88 H34 UNL 1 -1.622 -1.629 -3.886 1.00 0.00 H HETATM 89 H35 UNL 1 -3.853 -0.810 -3.526 1.00 0.00 H HETATM 90 H36 UNL 1 -2.687 0.493 -3.687 1.00 0.00 H HETATM 91 H37 UNL 1 -4.790 -0.157 1.214 1.00 0.00 H HETATM 92 H38 UNL 1 -3.934 1.287 0.615 1.00 0.00 H HETATM 93 H39 UNL 1 -6.354 1.578 1.005 1.00 0.00 H HETATM 94 H40 UNL 1 -6.744 0.356 -0.248 1.00 0.00 H HETATM 95 H41 UNL 1 -5.429 1.483 -1.946 1.00 0.00 H HETATM 96 H42 UNL 1 -4.966 2.791 -0.865 1.00 0.00 H HETATM 97 H43 UNL 1 -6.593 3.427 -2.625 1.00 0.00 H HETATM 98 H44 UNL 1 -7.637 2.080 -2.223 1.00 0.00 H HETATM 99 H45 UNL 1 -8.449 4.430 -1.628 1.00 0.00 H HETATM 100 H46 UNL 1 -7.113 4.553 -0.449 1.00 0.00 H HETATM 101 H47 UNL 1 -9.290 4.119 0.524 1.00 0.00 H HETATM 102 H48 UNL 1 -8.013 2.903 0.998 1.00 0.00 H HETATM 103 H49 UNL 1 -8.958 1.385 -0.885 1.00 0.00 H HETATM 104 H50 UNL 1 -10.215 2.615 -1.092 1.00 0.00 H HETATM 105 H51 UNL 1 -10.977 0.673 0.079 1.00 0.00 H HETATM 106 H52 UNL 1 -9.717 0.721 1.294 1.00 0.00 H HETATM 107 H53 UNL 1 -12.142 1.416 1.934 1.00 0.00 H HETATM 108 H54 UNL 1 -11.987 2.772 0.832 1.00 0.00 H HETATM 109 H55 UNL 1 -10.388 3.969 2.350 1.00 0.00 H HETATM 110 H56 UNL 1 -12.030 3.664 4.337 1.00 0.00 H HETATM 111 H57 UNL 1 -13.031 2.811 3.132 1.00 0.00 H HETATM 112 H58 UNL 1 -12.479 4.544 2.823 1.00 0.00 H HETATM 113 H59 UNL 1 -10.474 1.334 3.845 1.00 0.00 H HETATM 114 H60 UNL 1 -9.033 2.480 3.584 1.00 0.00 H HETATM 115 H61 UNL 1 -10.373 2.918 4.654 1.00 0.00 H HETATM 116 H62 UNL 1 -2.849 -3.104 -2.254 1.00 0.00 H HETATM 117 H63 UNL 1 -1.996 -2.306 -0.897 1.00 0.00 H HETATM 118 H64 UNL 1 0.661 -6.253 -1.051 1.00 0.00 H HETATM 119 H65 UNL 1 -1.735 -6.923 -2.749 1.00 0.00 H HETATM 120 H66 UNL 1 -1.694 -7.350 -1.014 1.00 0.00 H HETATM 121 H67 UNL 1 -4.195 -7.440 -0.977 1.00 0.00 H HETATM 122 H68 UNL 1 -5.176 -6.472 -2.558 1.00 0.00 H HETATM 123 H69 UNL 1 -2.838 -9.112 -3.176 1.00 0.00 H HETATM 124 H70 UNL 1 -2.693 -9.430 -1.422 1.00 0.00 H HETATM 125 H71 UNL 1 -4.680 -10.285 -1.439 1.00 0.00 H CONECT 1 2 55 56 57 CONECT 2 3 58 59 CONECT 3 4 60 61 CONECT 4 5 62 63 CONECT 5 6 64 65 CONECT 6 7 8 66 CONECT 7 67 CONECT 8 9 9 68 CONECT 9 10 69 CONECT 10 11 16 70 CONECT 11 12 13 71 CONECT 12 72 CONECT 13 14 73 74 CONECT 14 15 16 75 CONECT 15 76 CONECT 16 17 77 CONECT 17 18 78 79 CONECT 18 19 19 20 CONECT 20 21 80 81 CONECT 21 22 82 83 CONECT 22 23 84 85 CONECT 23 24 86 87 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 44 88 CONECT 28 29 89 90 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 91 92 CONECT 33 34 93 94 CONECT 34 35 95 96 CONECT 35 36 97 98 CONECT 36 37 99 100 CONECT 37 38 101 102 CONECT 38 39 103 104 CONECT 39 40 105 106 CONECT 40 41 107 108 CONECT 41 42 43 109 CONECT 42 110 111 112 CONECT 43 113 114 115 CONECT 44 45 116 117 CONECT 45 46 CONECT 46 47 47 48 49 CONECT 48 118 CONECT 49 50 CONECT 50 51 119 120 CONECT 51 52 53 121 CONECT 52 122 CONECT 53 54 123 124 CONECT 54 125 END SMILES for HMDB0271181 (PG(i-13:0/6 keto-PGF1alpha))CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)CO INCHI for HMDB0271181 (PG(i-13:0/6 keto-PGF1alpha))InChI=1S/C39H71O14P/c1-4-5-11-17-30(41)21-22-34-35(37(45)24-36(34)44)23-31(42)18-14-15-20-39(47)53-33(28-52-54(48,49)51-26-32(43)25-40)27-50-38(46)19-13-10-8-6-7-9-12-16-29(2)3/h21-22,29-30,32-37,40-41,43-45H,4-20,23-28H2,1-3H3,(H,48,49)/b22-21+/t30-,32-,33+,34+,35+,36+,37-/m0/s1 3D Structure for HMDB0271181 (PG(i-13:0/6 keto-PGF1alpha)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C39H71O14P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 794.957 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 794.458143964 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-[(11-methyldodecanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-[(11-methyldodecanoyl)oxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(O)(=O)OC[C@@H](O)CO | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H71O14P/c1-4-5-11-17-30(41)21-22-34-35(37(45)24-36(34)44)23-31(42)18-14-15-20-39(47)53-33(28-52-54(48,49)51-26-32(43)25-40)27-50-38(46)19-13-10-8-6-7-9-12-16-29(2)3/h21-22,29-30,32-37,40-41,43-45H,4-20,23-28H2,1-3H3,(H,48,49)/b22-21+/t30-,32-,33+,34+,35+,36+,37-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZIUPULWFDKGUHR-HMZCMTBGSA-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 IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS 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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