Mrv1652310031619582D 86 86 0 0 1 0 999 V2000 -7.5355 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9645 3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9645 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6789 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6789 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9645 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 6.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9645 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 7.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 7.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 8.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 8.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2487 9.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 10.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 10.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 10.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 12.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3921 13.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3921 12.5368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9632 10.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 11.2993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 15.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 16.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8526 16.0283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4401 15.3138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6151 16.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4401 16.7427 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2487 11.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3921 10.8868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 14.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 16.0283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 16.0283 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 -1.3776 16.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 18.2822 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 -5.5026 17.4572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 18.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 15.4243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 14.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 11.2993 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 -6.1066 12.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 17.4572 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 14.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 17.4572 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 17.4572 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 14.5993 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5342 2.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8211 5.9368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 5.1118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 4.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 6.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 2.6368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6789 3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3934 4.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3934 6.3493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 12.9493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 15.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7901 16.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 16.7427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2651 15.3138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 16.0283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 17.4572 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 2 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 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 22 21 1 0 0 0 0 23 16 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 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 8 1 0 0 0 0 71 10 1 0 0 0 0 72 11 1 0 0 0 0 73 13 1 0 0 0 0 74 14 1 0 0 0 0 75 16 1 0 0 0 0 76 17 1 0 0 0 0 77 18 1 0 0 0 0 78 20 1 0 0 0 0 79 21 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 > BMDB0010058 > bmdb > [H]\C(CCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)OC[C@]([H])(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)OC(=O)CCCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)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/h8,10-11,13-14,16-18,20-21,39,42-47,50-52H,3-7,9,12,15,19,22-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b10-8-,13-11-,16-14-,18-17-,21-20-/t39-,42?,43?,44+,45+,46?,47+/m1/s1 > SJLOPHYYGZLTGX-GQMXVEOTSA-N > C47H83O19P3 > 1045.083 > 1044.474141447 > 13 > 152 > 110.48605525891824 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.91 > 9.604727533999998 > -4.52 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 265.50260000000014 > 43 > 0 > 3.18e-02 g/l > [(1S,2S,3S)-3-{[(2R)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010058 > PIP2(16:2(9Z,12Z)/22:3(10Z,13Z,16Z)) $$$$