Mrv1652310031619542D 72 72 0 0 1 0 999 V2000 -1.6500 -11.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 -12.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -12.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 -11.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -12.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 -11.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -13.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -13.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3750 -10.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -13.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9625 -11.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -13.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -11.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -14.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -11.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -14.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 -15.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -12.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -15.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -16.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -13.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 -16.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -13.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -16.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -14.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0125 -16.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -15.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 -17.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -16.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -17.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -16.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -18.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -19.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -18.9591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6625 -18.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -17.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 -19.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -20.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7086 -20.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 -21.5150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2796 -21.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.7086 -21.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2500 -18.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -17.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 -19.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -19.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4230 -19.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 -22.3400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2632 -20.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4382 -21.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1362 -20.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 -21.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8520 -20.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4875 -18.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -20.3881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -18.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -21.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4230 -21.5150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 -21.1025 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.1375 -21.1025 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 13.6125 -9.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9625 -9.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7250 -10.3855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9000 -11.8144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 -18.9591 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -19.4525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -20.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4230 -20.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -21.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9941 -20.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7086 -21.9275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 2 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 42 39 1 0 0 0 0 42 41 1 0 0 0 0 43 40 1 0 0 0 0 43 41 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 0 0 0 0 41 49 1 6 0 0 0 55 33 1 0 0 0 0 55 36 1 0 0 0 0 56 34 1 0 0 0 0 35 57 1 1 0 0 0 57 37 1 0 0 0 0 42 58 1 1 0 0 0 43 59 1 6 0 0 0 60 50 1 0 0 0 0 60 51 1 0 0 0 0 60 52 2 0 0 0 0 60 58 1 0 0 0 0 61 53 1 0 0 0 0 61 54 2 0 0 0 0 61 56 1 0 0 0 0 61 59 1 0 0 0 0 62 8 1 0 0 0 0 63 10 1 0 0 0 0 64 14 1 0 0 0 0 65 16 1 0 0 0 0 35 66 1 6 0 0 0 67 38 1 0 0 0 0 68 39 1 0 0 0 0 69 40 1 0 0 0 0 41 70 1 1 0 0 0 42 71 1 1 0 0 0 43 72 1 1 0 0 0 M END > BMDB0009948 > bmdb > [H]\C(CCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O > InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h8,10,14,16,35,38-43,46-49H,3-7,9,11-13,15,17-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b10-8-,16-14-/t35-,38?,39?,40?,41-,42-,43+/m1/s1 > RRZYOTAEGFUXJE-YUKIGACMSA-N > C43H80O16P2 > 915.045 > 914.492160492 > 11 > 141 > 100.04230542919484 > 0 > 7 > 0 > 0 > {[(1R,2R,3S)-3-({[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.19 > 9.035783875333333 > -4.92 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 232.8759000000001 > 40 > 0 > 1.10e-02 g/l > [(1R,2R,3S)-3-{[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > BMDB0009948 > PIP(18:0/16:2(9Z,12Z)) $$$$