Mrv1652310031619562D 84 84 0 0 1 0 999 V2000 6.5328 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1868 4.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8184 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4724 4.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4724 3.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7579 2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7579 2.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0434 1.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0434 0.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3289 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3289 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6749 0.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6145 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9000 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4711 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5315 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0421 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3276 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6132 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4698 -0.7954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3263 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 -5.0013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1026 -5.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1026 -4.2868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0408 -4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3263 0.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -1.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1349 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 -5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -7.8592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -0.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 -0.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 -7.1447 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 -2.8579 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.8184 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8184 -0.3829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1039 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0434 -0.7954 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6749 1.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6145 -1.6204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 1.6796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 0.8546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7553 -1.2079 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -5.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -5.7158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -5.0013 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -4.2868 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 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 2 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 18 2 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 2 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 33 31 1 0 0 0 0 34 32 1 0 0 0 0 39 35 1 0 0 0 0 39 36 1 0 0 0 0 40 37 1 0 0 0 0 40 38 1 0 0 0 0 41 33 1 0 0 0 0 42 34 1 0 0 0 0 44 43 1 0 0 0 0 45 43 1 0 0 0 0 47 44 1 0 0 0 0 47 46 1 0 0 0 0 48 45 1 0 0 0 0 48 46 1 0 0 0 0 39 49 1 1 0 0 0 50 41 2 0 0 0 0 51 42 2 0 0 0 0 52 43 1 0 0 0 0 53 44 1 0 0 0 0 54 45 1 0 0 0 0 46 55 1 6 0 0 0 61 35 1 0 0 0 0 61 37 1 0 0 0 0 62 38 1 0 0 0 0 62 41 1 0 0 0 0 63 36 1 0 0 0 0 40 64 1 1 0 0 0 64 42 1 0 0 0 0 47 65 1 1 0 0 0 48 66 1 6 0 0 0 67 56 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 65 1 0 0 0 0 68 59 1 0 0 0 0 68 60 2 0 0 0 0 68 63 1 0 0 0 0 68 66 1 0 0 0 0 69 11 1 0 0 0 0 70 13 1 0 0 0 0 71 17 1 0 0 0 0 72 18 1 0 0 0 0 73 19 1 0 0 0 0 74 20 1 0 0 0 0 75 23 1 0 0 0 0 76 25 1 0 0 0 0 39 77 1 1 0 0 0 40 78 1 1 0 0 0 79 43 1 0 0 0 0 80 44 1 0 0 0 0 81 45 1 0 0 0 0 46 82 1 1 0 0 0 47 83 1 1 0 0 0 48 84 1 1 0 0 0 M END > BMDB0009995 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@@]([H])(COC[C@@]([H])(O)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)COC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C48H86O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(50)62-38-40(64-42(51)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-61-35-39(49)36-63-68(59,60)66-48-45(54)43(52)44(53)47(46(48)55)65-67(56,57)58/h11,13,17-20,23,25,39-40,43-49,52-55H,3-10,12,14-16,21-22,24,26-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b13-11-,19-17-,20-18-,25-23-/t39-,40+,43?,44?,45?,46-,47-,48+/m1/s1 > RALOAEBUADTDQZ-QXUHXKECSA-N > C48H86O18P2 > 1013.146 > 1012.528939925 > 13 > 154 > 109.31074231598792 > 0 > 8 > 0 > 0 > {[(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.16 > 8.523767441666669 > -5.06 > 0 > 1 > -3 > 1.916888817221567 > 1.075730397895427 > -3.393260489050557 > 285.5 > 261.31710000000015 > 44 > 0 > 8.91e-03 g/l > [(1R,5S,6R)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-hydroxy-3-[(2S)-2-[(9Z)-octadec-9-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > BMDB0009995 > PIP(18:3(6Z,9Z,12Z)/18:1(9Z)) $$$$