PGP(i-17:0/20:3(6,8,11)-OH(5)) Mrv1652309132105292D 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 -10.9391 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 -13.0815 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7956 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5097 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2239 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2239 1.1814 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 -6.3660 -1.5394 0.0000 O 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 -16.3636 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0777 -0.3549 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 40 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 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 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 37 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 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 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 60 61 1 0 0 0 0 M END > HMDB0275402 > hmdb > [H][C@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCC(O)\C=C\C=C\C\C=C\CCCCCCCC > InChI=1S/C43H80O14P2/c1-4-5-6-7-8-9-10-11-14-17-20-23-26-30-39(44)31-28-33-43(47)57-41(37-56-59(51,52)55-35-40(45)34-54-58(48,49)50)36-53-42(46)32-27-24-21-18-15-12-13-16-19-22-25-29-38(2)3/h11,14,20,23,26,30,38-41,44-45H,4-10,12-13,15-19,21-22,24-25,27-29,31-37H2,1-3H3,(H,51,52)(H2,48,49,50)/b14-11+,23-20+,30-26+/t39?,40-,41+/m0/s1 > SBEHZRKLKGYNMY-PQDFFYKXSA-N > C43H80O14P2 > 883.047 > 882.502331252 > 9 > 139 > 100.72275969300813 > 0 > 5 > 0 > 0 > [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}-3-[(15-methylhexadecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid > 6.84 > 10.562203207333333 > -6.18 > 0 > 0 > -3 > 2.0403188615768832 > 1.3553124799111047 > -1.5460580999914968 > 215.57999999999998 > 233.99970000000005 > 43 > 0 > 5.85e-04 g/l > (2S)-2-hydroxy-3-{[hydroxy((2R)-2-{[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy}-3-[(15-methylhexadecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid > 0 > HMDB0275402 > PGP(i-17:0/20:3(6,8,11)-OH(5)) $$$$