Showing metabocard for PGP(PGE2/i-13:0) (HMDB0274914)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Predicted | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2021-09-13 02:29:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 20:00:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0274914 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | PGP(PGE2/i-13:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | PGP(PGE2/i-13:0) is an oxidized phosphoglycerophosphate (PGP). Oxidized phosphoglycerophosphates 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 phosphoglycerophosphates 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, phosphoglycerophosphates 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. PGP(PGE2/i-13:0), in particular, consists of one chain of one Prostaglandin E2 at the C-1 position and one chain of 11-methyldodecanoyl 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 PGPs can be synthesized via three different routes. In one route, the oxidized PGP is synthetized de novo following the same mechanisms as for PGPs 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 PGP backbone, mainely through the action of LOX (PMID: 33329396 ). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0274914 (PGP(PGE2/i-13:0))Mrv1652309132104292D 57 57 0 0 1 0 999 V2000 6.5507 -4.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5507 -5.4963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2652 -5.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2652 -6.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5507 -7.1463 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -6.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 -7.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -7.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -5.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -5.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -4.6713 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 -4.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -4.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -3.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -2.6088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1218 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 -2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -3.8463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6802 -4.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -5.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -4.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 -4.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7202 -4.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -3.5107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5192 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -2.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 -1.3448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4645 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 -1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 -1.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5507 -2.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2652 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2652 -3.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9797 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6941 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1231 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8376 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5520 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2665 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9810 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6954 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4099 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4099 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 2 0 0 0 0 25 26 1 0 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 6 0 0 0 34 35 2 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 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 16 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 M END 3D MOL for HMDB0274914 (PGP(PGE2/i-13:0))HMDB0274914 RDKit 3D PGP(PGE2/i-13:0) 127127 0 0 0 0 0 0 0 0999 V2000 1.1510 6.7893 -7.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 5.3286 -6.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 4.8498 -5.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 5.6144 -4.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 5.1934 -3.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 3.7503 -3.4605 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2601 3.5482 -2.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6431 3.3945 -2.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 3.2374 -3.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 2.8874 -2.5599 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0908 4.0486 -2.6860 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4976 4.2722 -3.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 3.5088 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4286 2.9363 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9167 2.7712 0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 2.6468 -1.1041 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8008 1.1805 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 0.6509 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 0.1704 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7182 0.1188 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -1.2981 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 -1.3417 2.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -0.5232 3.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 0.4394 4.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -0.7164 3.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 0.1278 4.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -0.0822 4.3542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3275 -1.4461 4.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 -1.7783 6.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 -3.3439 6.3920 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.0772 -3.7267 7.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -4.4223 5.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -3.3314 6.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -4.6251 6.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 -4.6990 6.6014 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6879 -4.3405 5.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 -6.1180 6.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1072 -6.4927 8.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 -8.0776 8.4772 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.9758 -7.9723 9.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -8.9110 9.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 -8.8478 6.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 0.1645 3.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 1.2245 2.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 1.9246 3.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 1.6050 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 0.6366 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 1.0883 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 0.1335 -2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 -1.2748 -1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -2.0774 -3.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 -3.4801 -2.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3911 -3.9200 -2.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 -3.6805 -3.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -2.3523 -4.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1855 -2.6563 -5.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 -1.4856 -5.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 7.1123 -7.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 6.9894 -8.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 7.4359 -6.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 5.2253 -6.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 4.7576 -7.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 3.7661 -5.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 5.0560 -6.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 5.4308 -4.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 6.7020 -4.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 5.3651 -4.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 5.8550 -2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 3.1069 -4.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 2.5827 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 3.2744 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 3.3883 -4.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 2.0438 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6158 4.9129 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3373 4.8009 -3.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8423 4.3271 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7326 2.6762 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 3.3212 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6319 0.6420 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0538 1.0587 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 0.6312 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 -0.2234 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 0.6170 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 0.6641 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 -1.6623 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2545 -1.9929 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 -0.9854 3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 -2.3857 3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 0.0972 5.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 1.1941 4.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.6618 5.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 -2.1744 4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.5425 4.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -4.6097 4.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -4.9051 7.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 -5.3586 5.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -3.9852 7.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 -5.1685 4.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7291 -6.1473 7.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -6.8313 6.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -8.9799 9.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0193 -9.7885 7.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 2.6283 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 1.5974 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 0.5973 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 -0.3512 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 2.1286 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 1.1228 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 0.5708 -2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 0.1736 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 -1.6586 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 -1.2247 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -2.1068 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 -1.4788 -3.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -3.9388 -3.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 -4.0595 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -3.7434 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 -5.0881 -2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -4.3828 -3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 -4.1627 -4.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3994 -1.7315 -3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9511 -3.2336 -4.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5761 -1.6947 -5.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -3.3135 -5.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 -2.0982 -5.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 -0.6275 -4.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6541 -1.0305 -5.8927 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 39 42 1 0 27 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 16 10 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 6 7 70 1 0 8 71 1 0 9 72 1 0 10 73 1 6 11 74 1 1 12 75 1 0 13 76 1 0 13 77 1 0 16 78 1 1 17 79 1 0 17 80 1 0 18 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 22 87 1 0 22 88 1 0 26 89 1 0 26 90 1 0 27 91 1 1 28 92 1 0 28 93 1 0 32 94 1 0 34 95 1 0 34 96 1 0 35 97 1 1 36 98 1 0 37 99 1 0 37100 1 0 41101 1 0 42102 1 0 46103 1 0 46104 1 0 47105 1 0 47106 1 0 48107 1 0 48108 1 0 49109 1 0 49110 1 0 50111 1 0 50112 1 0 51113 1 0 51114 1 0 52115 1 0 52116 1 0 53117 1 0 53118 1 0 54119 1 0 54120 1 0 55121 1 0 56122 1 0 56123 1 0 56124 1 0 57125 1 0 57126 1 0 57127 1 0 M END 3D SDF for HMDB0274914 (PGP(PGE2/i-13:0))Mrv1652309132104292D 57 57 0 0 1 0 999 V2000 6.5507 -4.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5507 -5.4963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2652 -5.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2652 -6.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5507 -7.1463 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 -6.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 -7.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -7.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -5.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -5.4963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -4.6713 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 -4.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9468 -4.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 -3.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -2.6088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1218 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 -2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6929 -1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2639 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -3.8463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6802 -4.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -5.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 -4.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8997 -4.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7202 -4.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -3.5107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5192 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9061 -2.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 -1.3448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4645 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 -1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2599 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 -1.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5507 -2.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2652 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2652 -3.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9797 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6941 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1231 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8376 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5520 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2665 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9810 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6954 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4099 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4099 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 2 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 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 2 0 0 0 0 25 26 1 0 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 6 0 0 0 34 35 2 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 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 16 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 M END > <DATABASE_ID> HMDB0274914 > <DATABASE_NAME> hmdb > <SMILES> CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C > <INCHI_IDENTIFIER> InChI=1S/C39H70O16P2/c1-4-5-13-19-31(40)23-24-35-34(36(42)25-37(35)43)20-15-11-12-16-21-38(44)51-28-33(29-54-57(49,50)53-27-32(41)26-52-56(46,47)48)55-39(45)22-17-10-8-6-7-9-14-18-30(2)3/h11,15,23-24,30-35,37,40-41,43H,4-10,12-14,16-22,25-29H2,1-3H3,(H,49,50)(H2,46,47,48)/b15-11-,24-23+/t31-,32-,33+,34+,35+,37+/m0/s1 > <INCHI_KEY> TTWMTVYXROHJNQ-REXCNEGZSA-N > <FORMULA> C39H70O16P2 > <MOLECULAR_WEIGHT> 856.921 > <EXACT_MASS> 856.41391017 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 127 > <JCHEM_AVERAGE_POLARIZABILITY> 90.28118157013492 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(11-methyldodecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid > <ALOGPS_LOGP> 3.92 > <JCHEM_LOGP> 6.290917283666667 > <ALOGPS_LOGS> -5.44 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 2.040299726546623 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.3552389809121381 > <JCHEM_PKA_STRONGEST_BASIC> -1.6267709738024054 > <JCHEM_POLAR_SURFACE_AREA> 252.87999999999994 > <JCHEM_REFRACTIVITY> 214.6779000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.11e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-hydroxy-3-{[hydroxy((2R)-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(11-methyldodecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0274914 (PGP(PGE2/i-13:0))HMDB0274914 RDKit 3D PGP(PGE2/i-13:0) 127127 0 0 0 0 0 0 0 0999 V2000 1.1510 6.7893 -7.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 5.3286 -6.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2093 4.8498 -5.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 5.6144 -4.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 5.1934 -3.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4275 3.7503 -3.4605 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2601 3.5482 -2.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6431 3.3945 -2.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8187 3.2374 -3.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0878 2.8874 -2.5599 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0908 4.0486 -2.6860 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4976 4.2722 -3.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2063 3.5088 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4286 2.9363 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9167 2.7712 0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 2.6468 -1.1041 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8008 1.1805 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 0.6509 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 0.1704 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7182 0.1188 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5949 -1.2981 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 -1.3417 2.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -0.5232 3.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 0.4394 4.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -0.7164 3.7008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 0.1278 4.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 -0.0822 4.3542 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3275 -1.4461 4.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0652 -1.7783 6.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 -3.3439 6.3920 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.0772 -3.7267 7.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -4.4223 5.1991 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -3.3314 6.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -4.6251 6.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 -4.6990 6.6014 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6879 -4.3405 5.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6136 -6.1180 6.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1072 -6.4927 8.1788 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 -8.0776 8.4772 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.9758 -7.9723 9.1661 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 -8.9110 9.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7809 -8.8478 6.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 0.1645 3.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 1.2245 2.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 1.9246 3.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 1.6050 1.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 0.6366 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 1.0883 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 0.1335 -2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 -1.2748 -1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5984 -2.0774 -3.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 -3.4801 -2.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3911 -3.9200 -2.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4699 -3.6805 -3.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -2.3523 -4.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1855 -2.6563 -5.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0733 -1.4856 -5.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 7.1123 -7.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 6.9894 -8.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 7.4359 -6.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 5.2253 -6.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 4.7576 -7.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 3.7661 -5.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1046 5.0560 -6.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3985 5.4308 -4.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 6.7020 -4.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 5.3651 -4.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 5.8550 -2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 3.1069 -4.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2062 2.5827 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 3.2744 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8576 3.3883 -4.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5714 2.0438 -3.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6158 4.9129 -2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3373 4.8009 -3.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8423 4.3271 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7326 2.6762 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3667 3.3212 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6319 0.6420 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0538 1.0587 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 0.6312 -2.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 -0.2234 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 0.6170 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 0.6641 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 -1.6623 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2545 -1.9929 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 -0.9854 3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 -2.3857 3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 0.0972 5.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 1.1941 4.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3695 0.6618 5.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 -2.1744 4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.5425 4.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6712 -4.6097 4.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -4.9051 7.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 -5.3586 5.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5388 -3.9852 7.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9133 -5.1685 4.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7291 -6.1473 7.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -6.8313 6.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 -8.9799 9.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0193 -9.7885 7.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 2.6283 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 1.5974 1.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 0.5973 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 -0.3512 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6595 2.1286 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 1.1228 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 0.5708 -2.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 0.1736 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 -1.6586 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 -1.2247 -1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 -2.1068 -2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 -1.4788 -3.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -3.9388 -3.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 -4.0595 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 -3.7434 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 -5.0881 -2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -4.3828 -3.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 -4.1627 -4.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3994 -1.7315 -3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9511 -3.2336 -4.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5761 -1.6947 -5.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7796 -3.3135 -5.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 -2.0982 -5.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 -0.6275 -4.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6541 -1.0305 -5.8927 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 39 42 1 0 27 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 16 10 1 0 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 6 7 70 1 0 8 71 1 0 9 72 1 0 10 73 1 6 11 74 1 1 12 75 1 0 13 76 1 0 13 77 1 0 16 78 1 1 17 79 1 0 17 80 1 0 18 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 21 85 1 0 21 86 1 0 22 87 1 0 22 88 1 0 26 89 1 0 26 90 1 0 27 91 1 1 28 92 1 0 28 93 1 0 32 94 1 0 34 95 1 0 34 96 1 0 35 97 1 1 36 98 1 0 37 99 1 0 37100 1 0 41101 1 0 42102 1 0 46103 1 0 46104 1 0 47105 1 0 47106 1 0 48107 1 0 48108 1 0 49109 1 0 49110 1 0 50111 1 0 50112 1 0 51113 1 0 51114 1 0 52115 1 0 52116 1 0 53117 1 0 53118 1 0 54119 1 0 54120 1 0 55121 1 0 56122 1 0 56123 1 0 56124 1 0 57125 1 0 57126 1 0 57127 1 0 M END PDB for HMDB0274914 (PGP(PGE2/i-13:0))HEADER PROTEIN 13-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-SEP-21 0 HETATM 1 O UNK 0 12.228 -8.720 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 12.228 -10.260 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.562 -11.030 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 13.562 -12.570 0.000 0.00 0.00 O+0 HETATM 5 P UNK 0 12.228 -13.340 0.000 0.00 0.00 P+0 HETATM 6 O UNK 0 11.458 -12.006 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 12.998 -14.673 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 10.894 -14.110 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 10.894 -11.030 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 9.561 -10.260 0.000 0.00 0.00 O+0 HETATM 11 P UNK 0 9.561 -8.720 0.000 0.00 0.00 P+0 HETATM 12 O UNK 0 8.021 -8.720 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 11.101 -8.720 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 9.561 -7.180 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 10.894 -6.410 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.894 -4.870 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.561 -4.100 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 8.227 -4.870 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 6.893 -4.100 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 6.893 -2.560 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 5.560 -4.870 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.226 -4.100 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.892 -4.870 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.559 -4.100 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.225 -4.870 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.225 -6.410 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.109 -7.180 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.270 -8.711 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.125 -9.742 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.776 -9.032 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.546 -7.698 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.078 -7.537 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.516 -6.553 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.836 -5.047 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.691 -4.017 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.012 -2.510 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.867 -1.480 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -3.476 -2.034 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.621 -3.065 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.085 -2.589 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.230 -3.619 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.694 -3.144 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 12.228 -4.100 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 13.562 -4.870 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 13.562 -6.410 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 14.895 -4.100 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 16.229 -4.870 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.563 -4.100 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 18.896 -4.870 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.230 -4.100 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 21.564 -4.870 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 22.897 -4.100 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 24.231 -4.870 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 25.565 -4.100 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 26.899 -4.870 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 28.232 -4.100 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.899 -6.410 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 9 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 7 8 CONECT 6 5 CONECT 7 5 CONECT 8 5 CONECT 9 2 10 CONECT 10 9 11 CONECT 11 10 12 13 14 CONECT 12 11 CONECT 13 11 CONECT 14 11 15 CONECT 15 14 16 CONECT 16 15 17 43 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 33 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 27 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 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 CONECT 43 16 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 MASTER 0 0 0 0 0 0 0 0 57 0 114 0 END 3D PDB for HMDB0274914 (PGP(PGE2/i-13:0))COMPND HMDB0274914 HETATM 1 C1 UNL 1 1.151 6.789 -7.149 1.00 0.00 C HETATM 2 C2 UNL 1 1.015 5.329 -6.812 1.00 0.00 C HETATM 3 C3 UNL 1 2.209 4.850 -5.999 1.00 0.00 C HETATM 4 C4 UNL 1 2.327 5.614 -4.708 1.00 0.00 C HETATM 5 C5 UNL 1 3.495 5.193 -3.859 1.00 0.00 C HETATM 6 C6 UNL 1 3.427 3.750 -3.461 1.00 0.00 C HETATM 7 O1 UNL 1 2.260 3.548 -2.732 1.00 0.00 O HETATM 8 C7 UNL 1 4.643 3.394 -2.670 1.00 0.00 C HETATM 9 C8 UNL 1 5.819 3.237 -3.213 1.00 0.00 C HETATM 10 C9 UNL 1 7.088 2.887 -2.560 1.00 0.00 C HETATM 11 C10 UNL 1 8.091 4.049 -2.686 1.00 0.00 C HETATM 12 O2 UNL 1 8.498 4.272 -3.973 1.00 0.00 O HETATM 13 C11 UNL 1 9.206 3.509 -1.786 1.00 0.00 C HETATM 14 C12 UNL 1 8.429 2.936 -0.630 1.00 0.00 C HETATM 15 O3 UNL 1 8.917 2.771 0.468 1.00 0.00 O HETATM 16 C13 UNL 1 7.049 2.647 -1.104 1.00 0.00 C HETATM 17 C14 UNL 1 6.801 1.181 -0.751 1.00 0.00 C HETATM 18 C15 UNL 1 5.549 0.651 -1.248 1.00 0.00 C HETATM 19 C16 UNL 1 4.600 0.170 -0.487 1.00 0.00 C HETATM 20 C17 UNL 1 4.718 0.119 0.977 1.00 0.00 C HETATM 21 C18 UNL 1 4.595 -1.298 1.500 1.00 0.00 C HETATM 22 C19 UNL 1 4.743 -1.342 2.993 1.00 0.00 C HETATM 23 C20 UNL 1 3.769 -0.523 3.734 1.00 0.00 C HETATM 24 O4 UNL 1 4.193 0.439 4.465 1.00 0.00 O HETATM 25 O5 UNL 1 2.394 -0.716 3.701 1.00 0.00 O HETATM 26 C21 UNL 1 1.591 0.128 4.466 1.00 0.00 C HETATM 27 C22 UNL 1 0.122 -0.082 4.354 1.00 0.00 C HETATM 28 C23 UNL 1 -0.328 -1.446 4.786 1.00 0.00 C HETATM 29 O6 UNL 1 0.065 -1.778 6.058 1.00 0.00 O HETATM 30 P1 UNL 1 -0.525 -3.344 6.392 1.00 0.00 P HETATM 31 O7 UNL 1 -0.077 -3.727 7.761 1.00 0.00 O HETATM 32 O8 UNL 1 0.045 -4.422 5.199 1.00 0.00 O HETATM 33 O9 UNL 1 -2.223 -3.331 6.345 1.00 0.00 O HETATM 34 C24 UNL 1 -2.661 -4.625 6.625 1.00 0.00 C HETATM 35 C25 UNL 1 -4.180 -4.699 6.601 1.00 0.00 C HETATM 36 O10 UNL 1 -4.688 -4.341 5.361 1.00 0.00 O HETATM 37 C26 UNL 1 -4.614 -6.118 6.923 1.00 0.00 C HETATM 38 O11 UNL 1 -4.107 -6.493 8.179 1.00 0.00 O HETATM 39 P2 UNL 1 -4.624 -8.078 8.477 1.00 0.00 P HETATM 40 O12 UNL 1 -5.976 -7.972 9.166 1.00 0.00 O HETATM 41 O13 UNL 1 -3.602 -8.911 9.506 1.00 0.00 O HETATM 42 O14 UNL 1 -4.781 -8.848 6.967 1.00 0.00 O HETATM 43 O15 UNL 1 -0.337 0.165 3.014 1.00 0.00 O HETATM 44 C27 UNL 1 -1.229 1.225 2.798 1.00 0.00 C HETATM 45 O16 UNL 1 -1.599 1.925 3.805 1.00 0.00 O HETATM 46 C28 UNL 1 -1.781 1.605 1.499 1.00 0.00 C HETATM 47 C29 UNL 1 -1.379 0.637 0.397 1.00 0.00 C HETATM 48 C30 UNL 1 -1.956 1.088 -0.927 1.00 0.00 C HETATM 49 C31 UNL 1 -1.567 0.134 -2.020 1.00 0.00 C HETATM 50 C32 UNL 1 -2.068 -1.275 -1.808 1.00 0.00 C HETATM 51 C33 UNL 1 -1.598 -2.077 -3.008 1.00 0.00 C HETATM 52 C34 UNL 1 -2.011 -3.480 -2.999 1.00 0.00 C HETATM 53 C35 UNL 1 -3.391 -3.920 -2.898 1.00 0.00 C HETATM 54 C36 UNL 1 -4.470 -3.681 -3.838 1.00 0.00 C HETATM 55 C37 UNL 1 -4.988 -2.352 -4.198 1.00 0.00 C HETATM 56 C38 UNL 1 -6.185 -2.656 -5.172 1.00 0.00 C HETATM 57 C39 UNL 1 -4.073 -1.486 -5.048 1.00 0.00 C HETATM 58 H1 UNL 1 2.225 7.112 -7.168 1.00 0.00 H HETATM 59 H2 UNL 1 0.743 6.989 -8.155 1.00 0.00 H HETATM 60 H3 UNL 1 0.621 7.436 -6.409 1.00 0.00 H HETATM 61 H4 UNL 1 0.063 5.225 -6.240 1.00 0.00 H HETATM 62 H5 UNL 1 0.930 4.758 -7.748 1.00 0.00 H HETATM 63 H6 UNL 1 2.152 3.766 -5.816 1.00 0.00 H HETATM 64 H7 UNL 1 3.105 5.056 -6.634 1.00 0.00 H HETATM 65 H8 UNL 1 1.399 5.431 -4.132 1.00 0.00 H HETATM 66 H9 UNL 1 2.457 6.702 -4.918 1.00 0.00 H HETATM 67 H10 UNL 1 4.465 5.365 -4.370 1.00 0.00 H HETATM 68 H11 UNL 1 3.468 5.855 -2.949 1.00 0.00 H HETATM 69 H12 UNL 1 3.383 3.107 -4.364 1.00 0.00 H HETATM 70 H13 UNL 1 2.206 2.583 -2.485 1.00 0.00 H HETATM 71 H14 UNL 1 4.544 3.274 -1.612 1.00 0.00 H HETATM 72 H15 UNL 1 5.858 3.388 -4.310 1.00 0.00 H HETATM 73 H16 UNL 1 7.571 2.044 -3.094 1.00 0.00 H HETATM 74 H17 UNL 1 7.616 4.913 -2.183 1.00 0.00 H HETATM 75 H18 UNL 1 9.337 4.801 -3.925 1.00 0.00 H HETATM 76 H19 UNL 1 9.842 4.327 -1.410 1.00 0.00 H HETATM 77 H20 UNL 1 9.733 2.676 -2.250 1.00 0.00 H HETATM 78 H21 UNL 1 6.367 3.321 -0.575 1.00 0.00 H HETATM 79 H22 UNL 1 7.632 0.642 -1.317 1.00 0.00 H HETATM 80 H23 UNL 1 7.054 1.059 0.289 1.00 0.00 H HETATM 81 H24 UNL 1 5.354 0.631 -2.341 1.00 0.00 H HETATM 82 H25 UNL 1 3.652 -0.223 -0.934 1.00 0.00 H HETATM 83 H26 UNL 1 5.556 0.617 1.434 1.00 0.00 H HETATM 84 H27 UNL 1 3.800 0.664 1.370 1.00 0.00 H HETATM 85 H28 UNL 1 3.546 -1.662 1.288 1.00 0.00 H HETATM 86 H29 UNL 1 5.254 -1.993 0.974 1.00 0.00 H HETATM 87 H30 UNL 1 5.774 -0.985 3.227 1.00 0.00 H HETATM 88 H31 UNL 1 4.687 -2.386 3.383 1.00 0.00 H HETATM 89 H32 UNL 1 1.939 0.097 5.527 1.00 0.00 H HETATM 90 H33 UNL 1 1.793 1.194 4.148 1.00 0.00 H HETATM 91 H34 UNL 1 -0.369 0.662 5.013 1.00 0.00 H HETATM 92 H35 UNL 1 0.071 -2.174 4.040 1.00 0.00 H HETATM 93 H36 UNL 1 -1.431 -1.542 4.737 1.00 0.00 H HETATM 94 H37 UNL 1 -0.671 -4.610 4.566 1.00 0.00 H HETATM 95 H38 UNL 1 -2.278 -4.905 7.607 1.00 0.00 H HETATM 96 H39 UNL 1 -2.272 -5.359 5.892 1.00 0.00 H HETATM 97 H40 UNL 1 -4.539 -3.985 7.357 1.00 0.00 H HETATM 98 H41 UNL 1 -4.913 -5.168 4.869 1.00 0.00 H HETATM 99 H42 UNL 1 -5.729 -6.147 7.033 1.00 0.00 H HETATM 100 H43 UNL 1 -4.278 -6.831 6.157 1.00 0.00 H HETATM 101 H44 UNL 1 -2.686 -8.980 9.194 1.00 0.00 H HETATM 102 H45 UNL 1 -5.019 -9.788 7.175 1.00 0.00 H HETATM 103 H46 UNL 1 -1.452 2.628 1.191 1.00 0.00 H HETATM 104 H47 UNL 1 -2.906 1.597 1.529 1.00 0.00 H HETATM 105 H48 UNL 1 -0.278 0.597 0.281 1.00 0.00 H HETATM 106 H49 UNL 1 -1.834 -0.351 0.638 1.00 0.00 H HETATM 107 H50 UNL 1 -1.659 2.129 -1.173 1.00 0.00 H HETATM 108 H51 UNL 1 -3.087 1.123 -0.871 1.00 0.00 H HETATM 109 H52 UNL 1 -1.986 0.571 -2.970 1.00 0.00 H HETATM 110 H53 UNL 1 -0.461 0.174 -2.173 1.00 0.00 H HETATM 111 H54 UNL 1 -1.582 -1.659 -0.874 1.00 0.00 H HETATM 112 H55 UNL 1 -3.158 -1.225 -1.719 1.00 0.00 H HETATM 113 H56 UNL 1 -0.431 -2.107 -2.791 1.00 0.00 H HETATM 114 H57 UNL 1 -1.614 -1.479 -3.896 1.00 0.00 H HETATM 115 H58 UNL 1 -1.598 -3.939 -3.980 1.00 0.00 H HETATM 116 H59 UNL 1 -1.341 -4.060 -2.251 1.00 0.00 H HETATM 117 H60 UNL 1 -3.792 -3.743 -1.812 1.00 0.00 H HETATM 118 H61 UNL 1 -3.322 -5.088 -2.820 1.00 0.00 H HETATM 119 H62 UNL 1 -5.329 -4.383 -3.548 1.00 0.00 H HETATM 120 H63 UNL 1 -4.168 -4.163 -4.853 1.00 0.00 H HETATM 121 H64 UNL 1 -5.399 -1.732 -3.406 1.00 0.00 H HETATM 122 H65 UNL 1 -6.951 -3.234 -4.617 1.00 0.00 H HETATM 123 H66 UNL 1 -6.576 -1.695 -5.521 1.00 0.00 H HETATM 124 H67 UNL 1 -5.780 -3.313 -5.961 1.00 0.00 H HETATM 125 H68 UNL 1 -3.247 -2.098 -5.436 1.00 0.00 H HETATM 126 H69 UNL 1 -3.690 -0.628 -4.473 1.00 0.00 H HETATM 127 H70 UNL 1 -4.654 -1.030 -5.893 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 61 62 CONECT 3 4 63 64 CONECT 4 5 65 66 CONECT 5 6 67 68 CONECT 6 7 8 69 CONECT 7 70 CONECT 8 9 9 71 CONECT 9 10 72 CONECT 10 11 16 73 CONECT 11 12 13 74 CONECT 12 75 CONECT 13 14 76 77 CONECT 14 15 15 16 CONECT 16 17 78 CONECT 17 18 79 80 CONECT 18 19 19 81 CONECT 19 20 82 CONECT 20 21 83 84 CONECT 21 22 85 86 CONECT 22 23 87 88 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 89 90 CONECT 27 28 43 91 CONECT 28 29 92 93 CONECT 29 30 CONECT 30 31 31 32 33 CONECT 32 94 CONECT 33 34 CONECT 34 35 95 96 CONECT 35 36 37 97 CONECT 36 98 CONECT 37 38 99 100 CONECT 38 39 CONECT 39 40 40 41 42 CONECT 41 101 CONECT 42 102 CONECT 43 44 CONECT 44 45 45 46 CONECT 46 47 103 104 CONECT 47 48 105 106 CONECT 48 49 107 108 CONECT 49 50 109 110 CONECT 50 51 111 112 CONECT 51 52 113 114 CONECT 52 53 115 116 CONECT 53 54 117 118 CONECT 54 55 119 120 CONECT 55 56 57 121 CONECT 56 122 123 124 CONECT 57 125 126 127 END SMILES for HMDB0274914 (PGP(PGE2/i-13:0))CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C INCHI for HMDB0274914 (PGP(PGE2/i-13:0))InChI=1S/C39H70O16P2/c1-4-5-13-19-31(40)23-24-35-34(36(42)25-37(35)43)20-15-11-12-16-21-38(44)51-28-33(29-54-57(49,50)53-27-32(41)26-52-56(46,47)48)55-39(45)22-17-10-8-6-7-9-14-18-30(2)3/h11,15,23-24,30-35,37,40-41,43H,4-10,12-14,16-22,25-29H2,1-3H3,(H,49,50)(H2,46,47,48)/b15-11-,24-23+/t31-,32-,33+,34+,35+,37+/m0/s1 3D Structure for HMDB0274914 (PGP(PGE2/i-13:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C39H70O16P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 856.921 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 856.41391017 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2S)-2-hydroxy-3-({hydroxy[(2R)-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(11-methyldodecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-hydroxy-3-{[hydroxy((2R)-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}-2-[(11-methyldodecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H70O16P2/c1-4-5-13-19-31(40)23-24-35-34(36(42)25-37(35)43)20-15-11-12-16-21-38(44)51-28-33(29-54-57(49,50)53-27-32(41)26-52-56(46,47)48)55-39(45)22-17-10-8-6-7-9-14-18-30(2)3/h11,15,23-24,30-35,37,40-41,43H,4-10,12-14,16-22,25-29H2,1-3H3,(H,49,50)(H2,46,47,48)/b15-11-,24-23+/t31-,32-,33+,34+,35+,37+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TTWMTVYXROHJNQ-REXCNEGZSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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