PI(16:2(9Z,12Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) Mrv1652309132107252D 64 64 0 0 1 0 999 V2000 -3.8021 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 0.7696 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1678 1.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 1.4840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 -0.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 2.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 2.8318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3257 2.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 0.3577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6117 0.7702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6117 1.5950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8974 2.0073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1831 1.5950 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1831 0.7702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5122 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5122 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9404 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3686 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0828 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7969 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5110 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2251 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0501 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7642 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4783 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3033 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0174 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7316 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4457 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9378 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4769 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1911 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9052 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7302 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4443 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1584 -0.3549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.1584 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8725 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5866 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3008 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1258 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8399 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5540 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2681 -0.3549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.2681 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.9822 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6963 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5213 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2355 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9496 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 1 1 0 0 0 3 6 1 0 0 0 0 4 3 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 4 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 12 1 1 0 0 0 18 19 1 0 0 0 0 18 13 1 6 0 0 0 19 20 1 0 0 0 0 19 16 1 1 0 0 0 20 21 1 0 0 0 0 20 15 1 6 0 0 0 21 22 1 0 0 0 0 21 14 1 6 0 0 0 22 7 1 6 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 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 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 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 40 41 2 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 6 0 0 0 50 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 58 59 1 6 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 M END > HMDB0276320 > hmdb > [H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCC)(COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CC\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/CC > InChI=1S/C47H75O15P/c1-3-5-7-8-9-10-11-12-13-14-15-19-27-33-40(50)59-35-39(36-60-63(57,58)62-47-45(55)43(53)42(52)44(54)46(47)56)61-41(51)34-28-20-17-16-18-24-30-38(49)32-26-22-21-25-31-37(48)29-23-6-4-2/h6-8,10-11,17-18,20-26,31-32,37-39,42-49,52-56H,3-5,9,12-16,19,27-30,33-36H2,1-2H3,(H,57,58)/b8-7-,11-10-,20-17-,22-21-,23-6-,24-18-,31-25+,32-26+/t37-,38+,39+,42-,43-,44+,45+,46+,47-/m0/s1 > GVZQFNIEXIFQEK-VOPHWDQRSA-N > C47H75O15P > 911.076 > 910.484358713 > 11 > 138 > 99.04141852760655 > 0 > 8 > 0 > 0 > [(2R)-2-{[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid > 5.61 > 6.3044724926666635 > -5.54 > 0 > 1 > -1 > 12.360530531715533 > 1.8335690700046987 > -1.3079199363113871 > 249.96999999999994 > 250.13760000000008 > 36 > 0 > 2.66e-03 g/l > (2R)-2-{[(4Z,7Z,10R,11E,13Z,15E,17S,19Z)-10,17-dihydroxydocosa-4,7,11,13,15,19-hexaenoyl]oxy}-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid > 0 > HMDB0276320 > PI(16:2(9Z,12Z)/22:6(4Z,7Z,11E,13Z,15E,19Z)-2OH(10S,17)) $$$$