Mrv1652310031620002D 86 86 0 0 1 0 999 V2000 4.7210 3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8552 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1408 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4263 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7118 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9974 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9974 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2829 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5684 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1395 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 7.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 7.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 8.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4237 8.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 9.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1382 9.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 10.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 11.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 12.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 11.7118 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1382 10.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 10.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 14.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 15.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 15.2033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6151 14.4888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7901 15.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 15.9177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4237 10.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 10.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 13.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 15.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 15.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 15.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 17.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 16.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 17.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 15.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 16.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 14.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 13.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 10.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 12.9493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 11.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 16.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 16.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 13.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 16.6322 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 16.6322 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 13.7743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 6.7618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7118 5.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 7.5868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2829 4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 5.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8539 4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 5.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 4.2868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7092 5.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 12.1243 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 14.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 15.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 15.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 14.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 15.2033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 16.6322 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 2 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 19 1 0 0 0 0 21 18 2 0 0 0 0 22 20 1 0 0 0 0 23 22 2 0 0 0 0 24 21 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 33 31 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 39 37 1 0 0 0 0 39 38 1 0 0 0 0 40 35 1 0 0 0 0 41 36 1 0 0 0 0 43 42 1 0 0 0 0 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 43 1 0 0 0 0 47 44 1 0 0 0 0 47 46 1 0 0 0 0 48 40 2 0 0 0 0 49 41 2 0 0 0 0 50 42 1 0 0 0 0 51 43 1 0 0 0 0 44 52 1 6 0 0 0 61 37 1 0 0 0 0 61 40 1 0 0 0 0 62 38 1 0 0 0 0 39 63 1 6 0 0 0 63 41 1 0 0 0 0 64 46 1 0 0 0 0 47 65 1 6 0 0 0 45 66 1 6 0 0 0 67 53 1 0 0 0 0 67 54 1 0 0 0 0 67 55 2 0 0 0 0 67 64 1 0 0 0 0 68 56 1 0 0 0 0 68 57 1 0 0 0 0 68 58 2 0 0 0 0 68 65 1 0 0 0 0 69 59 1 0 0 0 0 69 60 2 0 0 0 0 69 62 1 0 0 0 0 69 66 1 0 0 0 0 70 11 1 0 0 0 0 71 12 1 0 0 0 0 72 13 1 0 0 0 0 73 14 1 0 0 0 0 74 17 1 0 0 0 0 75 18 1 0 0 0 0 76 19 1 0 0 0 0 77 21 1 0 0 0 0 78 22 1 0 0 0 0 79 23 1 0 0 0 0 39 80 1 6 0 0 0 81 42 1 0 0 0 0 82 43 1 0 0 0 0 44 83 1 1 0 0 0 45 84 1 1 0 0 0 85 46 1 0 0 0 0 47 86 1 1 0 0 0 M END > BMDB0010131 > bmdb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O > InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11-14,17-19,21-23,39,42-47,50-52H,3-10,15-16,20,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,14-12-,19-17-,21-18-,23-22-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > MJOFGZUEKAZNQV-XAGGPWGWSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 109.60023348210173 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.90 > 9.604727533999998 > -4.52 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 3.16e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010131 > PIP2(20:3(8Z,11Z,14Z)/18:2(9Z,12Z)) $$$$