Mrv1652310031620012D 88 88 0 0 1 0 999 V2000 8.5144 -11.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0618 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3474 -2.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -10.2533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3474 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9434 -9.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6329 -4.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9434 -9.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6329 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6578 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9184 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6578 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9184 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9434 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9434 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5144 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4895 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7999 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6565 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9421 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 -6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 -7.3658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7737 -7.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1467 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3217 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5592 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 -8.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 -6.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -1.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 -5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 -4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 -3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 -1.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 -7.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -7.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -2.4454 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 -4.5888 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 -2.4454 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0842 -5.3033 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 11.3723 -9.0158 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3723 -7.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6578 -6.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9184 -7.7783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -5.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4895 -8.6033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7999 -5.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -6.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -6.9533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -4.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 -5.3033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 -3.8743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7342 -2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -4.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 -3.1599 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 19 1 0 0 0 0 21 18 2 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 2 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 44 42 1 0 0 0 0 44 43 1 0 0 0 0 45 42 1 0 0 0 0 46 43 1 0 0 0 0 47 45 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 42 50 1 6 0 0 0 51 43 1 0 0 0 0 63 37 1 0 0 0 0 63 40 1 0 0 0 0 64 38 1 0 0 0 0 39 65 1 1 0 0 0 65 41 1 0 0 0 0 45 66 1 6 0 0 0 67 46 1 0 0 0 0 68 47 1 0 0 0 0 44 69 1 1 0 0 0 70 52 1 0 0 0 0 70 53 1 0 0 0 0 70 54 2 0 0 0 0 70 66 1 0 0 0 0 71 55 1 0 0 0 0 71 56 1 0 0 0 0 71 57 2 0 0 0 0 71 67 1 0 0 0 0 72 58 1 0 0 0 0 72 59 1 0 0 0 0 72 60 2 0 0 0 0 72 68 1 0 0 0 0 73 61 1 0 0 0 0 73 62 2 0 0 0 0 73 64 1 0 0 0 0 73 69 1 0 0 0 0 74 11 1 0 0 0 0 75 13 1 0 0 0 0 76 17 1 0 0 0 0 77 18 1 0 0 0 0 78 19 1 0 0 0 0 79 21 1 0 0 0 0 80 22 1 0 0 0 0 81 24 1 0 0 0 0 39 82 1 1 0 0 0 42 83 1 1 0 0 0 84 43 1 0 0 0 0 44 85 1 1 0 0 0 45 86 1 1 0 0 0 87 46 1 0 0 0 0 88 47 1 0 0 0 0 M END > BMDB0010161 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@@]1([H])C([H])(O)C([H])(OP(O)(O)=O)C([H])(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)[C@@]1([H])O)OC(=O)CCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC > InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17-19,21-22,24,39,42-47,50-51H,3-10,12,14-16,20,23,25-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/b13-11-,19-17-,21-18-,24-22-/t39-,42+,43?,44-,45+,46?,47?/m1/s1 > VXGXLQUTWAMJPI-GVXQCURKSA-N > C47H86O22P4 > 1127.078 > 1126.456122401 > 15 > 159 > 115.33092875932849 > 0 > 9 > 0 > 0 > {[(1S,2S,3S)-2,4-dihydroxy-3-({hydroxy[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.18 > 9.843083159333336 > -3.77 > 0 > 1 > -7 > 0.8765603748764539 > 0.3812215552389957 > -3.689092099062057 > 349.1000000000001 > 275.25890000000015 > 46 > 0 > 1.89e-01 g/l > [(1S,2S,3S)-2,4-dihydroxy-3-{[hydroxy((2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010161 > PIP3(18:1(9Z)/20:3(8Z,11Z,14Z)) $$$$