Mrv1652309132108382D 63 64 0 0 1 0 999 V2000 2.8345 -1.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 -1.6848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4987 -1.1916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9184 -0.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -0.7698 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1078 -1.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 0.0562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0745 0.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 1.5648 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 1.6668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2768 2.3704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 2.0136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 2.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 2.1328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5379 1.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3388 1.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 1.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 2.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8788 0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9187 0.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4702 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -2.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -2.3245 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0618 -2.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7149 -1.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -0.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.3376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4980 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9058 0.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 0.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1386 1.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 -0.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 -0.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2151 -1.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6323 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0953 2.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 2.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 3.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 4.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 4.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0658 4.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6059 4.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3358 3.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 2.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2261 2.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9561 1.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 1.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4160 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2261 0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7662 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4962 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0363 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3224 0.3418 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1854 1.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 0.3373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5593 1.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 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 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 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 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 1 0 0 0 26 27 2 0 0 0 0 27 28 1 4 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 1 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 14 40 1 6 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 54 55 1 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 0 0 0 0 7 60 1 0 0 0 0 60 61 1 6 0 0 0 60 62 1 0 0 0 0 30 62 1 0 0 0 0 62 63 1 6 0 0 0 M END > HMDB0276892 > hmdb > CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](O)[C@@H](O)[C@H]2OP(O)(=O)OC[C@@H](COC(=O)CCC\C=C/C[C@@H](C=CC1=O)[C@@H](O)[C@H](O)[C@H]2O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC > InChI=1S/C47H75O15P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-41(51)61-37-33-59-40(50)27-23-20-19-22-25-35-29-32-39(49)38(31-30-36(48)26-21-6-4-2)43(53)45(55)47(46(56)44(54)42(35)52)62-63(57,58)60-34-37/h5,7,9-10,12-13,19,22,29-32,35-38,42-48,52-56H,3-4,6,8,11,14-18,20-21,23-28,33-34H2,1-2H3,(H,57,58)/b7-5-,10-9-,13-12-,22-19-,31-30+,32-29?/t35-,36-,37+,38-,42+,43+,44-,45+,46+,47+/m0/s1 > OCYHUQXCZZXQLQ-QRIQBMAHSA-N > C47H75O15P > 911.076 > 910.484358713 > 11 > 138 > 98.10545896960275 > 0 > 7 > 0 > 0 > (1R,6R,13Z,16S,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,19-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate > 4.62 > 6.838842706000001 > -5.01 > 0 > 2 > -1 > 10.458150479780842 > 1.8334273360261366 > -1.5975833372759078 > 246.80999999999995 > 245.20290000000008 > 21 > 0 > 8.94e-03 g/l > (1R,6R,13Z,16S,20R,21R,22R,23R,24S,25R)-3,21,22,23,24,25-hexahydroxy-20-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3,9,19-trioxo-2,4,8-trioxa-3lambda5-phosphabicyclo[14.6.3]pentacosa-13,17-dien-6-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate > 0 > HMDB0276892 > PI(PGJ2/18:3(9Z,12Z,15Z)) $$$$