PGP(20:4(5Z,8Z,11Z,13E)+=O(15)/18:1(9Z)) Mrv1652309132100102D 62 61 0 0 1 0 999 V2000 -3.8020 0.3607 0.0000 O 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 -0.2447 0.7720 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 0.0575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8989 1.1846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6134 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7177 0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0032 0.8108 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 1.5255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 0.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 1.2234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 1.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 1.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 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 -4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9403 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3686 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1936 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9077 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6218 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4468 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1609 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8750 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7000 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4141 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1282 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8423 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8423 -0.4150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5565 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2706 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9847 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6988 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4129 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 -1.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0801 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5083 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2225 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0475 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7616 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4757 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1898 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9039 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6180 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3321 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0462 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7604 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 8 16 1 0 0 0 0 8 15 1 6 0 0 0 9 8 1 0 0 0 0 9 14 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 11 1 0 0 0 0 14 11 1 0 0 0 0 17 1 1 0 0 0 0 18 17 1 0 0 0 0 18 20 1 1 0 0 0 18 21 1 0 0 0 0 19 18 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 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 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 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 2 0 0 0 0 37 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 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 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 M END > HMDB0272757 > hmdb > [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC > InChI=1S/C44H76O14P2/c1-3-5-7-8-9-10-11-12-13-14-17-21-24-27-31-35-44(48)58-42(39-57-60(52,53)56-37-41(46)36-55-59(49,50)51)38-54-43(47)34-30-26-23-20-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h12-13,15-16,20,22-23,25,29,33,41-42,46H,3-11,14,17-19,21,24,26-28,30-32,34-39H2,1-2H3,(H,52,53)(H2,49,50,51)/b13-12-,16-15-,23-20-,25-22-,33-29+/t41-,42+/m0/s1 > ZFYYNNOSOUVXJM-NNUYGAJSSA-N > C44H76O14P2 > 891.026 > 890.471031123 > 9 > 136 > 98.4860058371745 > 0 > 4 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 6.91 > 10.851816615666667 > -6.18 > 0 > 0 > -3 > 2.0402062458356442 > 1.3548796891809465 > -3.410499386302644 > 212.42 > 239.9889000000001 > 43 > 0 > 5.92e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(9Z)-octadec-9-enoyloxy]-3-{[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxy}propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > HMDB0272757 > PGP(20:4(5Z,8Z,11Z,13E)+=O(15)/18:1(9Z)) $$$$