PA(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)) Mrv1652303302022242D 49 48 0 0 1 0 999 V2000 -0.1691 0.3607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8792 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2414 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 -0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 0.6480 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2996 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2996 1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7278 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4420 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1561 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8702 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5843 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2984 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0125 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8375 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5516 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2657 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0907 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8049 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5190 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2331 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9472 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6614 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7191 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4332 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1474 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9724 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6865 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4006 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2256 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9397 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6538 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3679 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0820 -0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7962 -0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 4 1 1 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 7 1 0 0 0 0 12 13 2 0 0 0 0 12 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 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 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 31 5 1 0 0 0 0 31 32 2 0 0 0 0 31 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 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 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 M END > CDB003139 > CDB > [H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(O)=O)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC > InChI=1S/C39H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,26,37H,3-10,15-16,21-23,25,27-36H2,1-2H3,(H2,42,43,44)/b13-11-,14-12-,19-17-,20-18-,26-24-/t37-/m1/s1 > VKNJXYLLZUGTCV-ZVMKNGRMSA-N > C39H67O8P > 694.931 > 694.457356115 > 5 > 115 > 81.93879149282522 > 0 > 2 > 0 > 0 > [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphonic acid > 8.44 > 11.848194127333333 > -6.86 > 0 > 0 > -2 > 6.3432346491380125 > 1.3174060830467704 > -6.744160239086864 > 119.35999999999999 > 202.55880000000002 > 35 > 0 > 9.62e-05 g/l > (2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphonic acid > 0 > CDB003139 > PA(18:2(9Z,12Z)/18:3(6Z,9Z,12Z)) $$$$