Mrv1572004261615522D 84 84 0 0 1 0 999 V2000 -15.1224 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8841 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4079 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1697 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4079 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4552 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6934 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7407 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6934 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0262 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9789 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2645 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2645 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5500 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8355 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1684 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1211 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4066 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6921 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9776 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2632 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5487 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1185 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8342 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -4.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9763 -1.8118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1198 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -6.7322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5960 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5474 -5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 -0.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -2.6368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1185 -7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 -8.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 -3.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4053 -1.8118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1185 -4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2619 -1.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -8.1612 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -3.8743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 -3.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5500 -0.1618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 -1.8118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9789 -1.8118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4539 -3.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -1.3993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 -2.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -0.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 -2.2243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -6.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 -7.4467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 -4.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -6.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 -6.0177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -5.3033 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 1 0 0 0 0 14 12 2 0 0 0 0 15 13 2 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 1 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 1 0 0 0 0 26 24 2 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 55 46 1 0 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 6 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 12 1 0 0 0 0 70 13 1 0 0 0 0 71 14 1 0 0 0 0 72 15 1 0 0 0 0 73 18 1 0 0 0 0 74 20 1 0 0 0 0 75 24 1 0 0 0 0 76 26 1 0 0 0 0 39 77 1 1 0 0 0 40 78 1 6 0 0 0 79 43 1 0 0 0 0 80 44 1 0 0 0 0 81 45 1 0 0 0 0 82 46 1 0 0 0 0 47 83 1 1 0 0 0 48 84 1 1 0 0 0 M END > CHEM039279 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(=O)OC[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)C1([H])O)OC(=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/h12-15,18,20,24,26,39-40,43-49,52-55H,3-11,16-17,19,21-23,25,27-38H2,1-2H3,(H,59,60)(H2,56,57,58)/b14-12+,15-13+,20-18+,26-24+/t39-,40+,43?,44?,45?,46?,47-,48+/m1/s1 > ARAXYXFWZUUGJF-BQQVPATFSA-N > C48H86O18P2 > 1013.146 > 1012.528939925 > 13 > 154 > 111.08826338588713 > 0 > 8 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-2-hydroxy-3-[(2S)-3-[(11E)-octadec-11-enoyloxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.15 > 8.523767441666669 > -5.05 > 0 > 1 > -3 > 1.916888817221567 > 1.075730397895427 > -3.393260489050557 > 285.5 > 261.3171000000001 > 44 > 0 > 8.94e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy((2R)-2-hydroxy-3-[(2S)-3-[(11E)-octadec-11-enoyloxy]-2-[(6E,9E,12E)-octadeca-6,9,12-trienoyloxy]propoxy]propoxy)phosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > PIP(18:1(11Z)/18:3(6Z,9Z,12Z)) $$$$