PGP(18:2(10E,12Z)+=O(9)/i-19:0) Mrv1652309132105502D 61 60 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 -8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7968 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2250 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2250 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9391 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6532 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3673 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1923 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9065 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6206 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3347 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0489 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7630 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 -9.9366 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6507 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3648 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0789 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7930 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5071 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2212 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9354 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6495 -0.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6495 -1.1798 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 42 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 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 2 0 0 0 0 31 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 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 42 43 2 0 0 0 0 42 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 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 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 59 61 1 0 0 0 0 M END > HMDB0275562 > hmdb > [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC(=O)\C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC(C)C > InChI=1S/C43H80O14P2/c1-4-5-6-7-15-20-25-30-39(44)31-26-21-18-23-27-32-42(46)53-36-41(37-56-59(51,52)55-35-40(45)34-54-58(48,49)50)57-43(47)33-28-22-17-14-12-10-8-9-11-13-16-19-24-29-38(2)3/h15,20,25,30,38,40-41,45H,4-14,16-19,21-24,26-29,31-37H2,1-3H3,(H,51,52)(H2,48,49,50)/b20-15-,30-25+/t40-,41+/m0/s1 > JGHOMLUSYHEKLN-QNERPPOISA-N > C43H80O14P2 > 883.047 > 882.502331252 > 9 > 139 > 100.18536846064293 > 0 > 4 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(17-methyloctadecanoyl)oxy]-3-{[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy}propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 6.91 > 11.335463351999998 > -6.30 > 0 > 0 > -3 > 2.0402062485298167 > 1.3548796995413555 > -3.410499386302644 > 212.42 > 231.98570000000007 > 44 > 0 > 4.44e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(17-methyloctadecanoyl)oxy]-3-{[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy}propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > HMDB0275562 > PGP(18:2(10E,12Z)+=O(9)/i-19:0) $$$$