Mrv1652309122115142D 47 47 0 0 1 0 999 V2000 3.6004 0.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 0.0377 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4254 0.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7754 0.0377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 -0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 -2.0248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1714 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4569 -2.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 -3.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6865 -3.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -3.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -4.4998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6954 -4.9847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4801 -4.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -5.7693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8694 -6.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -4.9847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4241 -4.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 -3.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 -3.6678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5517 -2.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9933 -4.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 -5.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 -5.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2633 -6.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 -6.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 -2.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3148 -1.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0293 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1727 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8872 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3161 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0306 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7451 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4595 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1740 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8885 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1740 -3.2623 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 2 4 2 0 0 0 0 2 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 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 15 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 16 22 1 0 0 0 0 22 23 1 6 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 1 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 7 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 M END > HMDB0267564 > hmdb > CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCC(C)C > InChI=1S/C35H63O11P/c1-4-5-12-18-28(36)22-23-31-30(32(37)24-33(31)38)19-15-16-20-34(39)44-25-29(26-45-47(41,42)43)46-35(40)21-14-11-9-7-6-8-10-13-17-27(2)3/h15-16,22-23,27-33,36-38H,4-14,17-21,24-26H2,1-3H3,(H2,41,42,43)/b16-15-,23-22+/t28-,29-,30+,31-,32+,33-/m1/s1 > GSEKUJKVWMEOIY-UMZYDYLISA-N > C35H63O11P > 690.852 > 690.410799847 > 8 > 110 > 78.9638676925983 > 0 > 5 > 0 > 0 > [(2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-[(12-methyltridecanoyl)oxy]propoxy]phosphonic acid > 4.98 > 6.298175161666666 > -5.92 > 0 > 1 > -2 > 6.343234157637174 > 1.3178996871483655 > -1.6268058172086035 > 180.04999999999998 > 183.50250000000003 > 29 > 0 > 8.32e-04 g/l > (2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-[(12-methyltridecanoyl)oxy]propoxyphosphonic acid > 0 > HMDB0267564 > PA(5-iso PGF2VI/i-14:0) $$$$