Mrv1652310031620012D 88 88 0 0 1 0 999 V2000 0.0513 -11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9513 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2368 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2368 -3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5224 -3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5224 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0934 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -11.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0934 -6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 -10.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 -9.8408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 -9.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6645 -6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 -8.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 -8.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 -6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 -6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 -6.9533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6632 -7.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 -3.4618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2572 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -4.1763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4322 -2.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6697 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 -8.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 -4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1927 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3197 -4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3197 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -4.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3697 -4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 -6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -7.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 -2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 -4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -2.0329 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9072 -4.1763 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -2.0329 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -4.8908 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -11.9033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8079 -7.3658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 -11.0783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -8.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 -9.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 -8.1908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1960 -6.9533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7671 -6.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 -6.5408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 -4.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 -3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 -2.0329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0822 -2.7474 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 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 2 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 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 24 1 0 0 0 0 80 28 1 0 0 0 0 81 30 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 > BMDB0010160 > 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)CCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCCCCC > 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/h17-19,21-22,24,28,30,39,42-47,50-51H,3-16,20,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/b19-17-,21-18-,24-22-,30-28-/t39-,42+,43?,44-,45+,46?,47?/m1/s1 > CDCLNMFWWPRCAZ-YWALLGJBSA-N > C47H86O22P4 > 1127.078 > 1126.456122401 > 15 > 159 > 116.07996127750633 > 0 > 9 > 0 > 0 > {[(1S,2S,3S)-2,4-dihydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.20 > 9.843083159333336 > -3.84 > 0 > 1 > -7 > 0.876560374876449 > 0.3812215552389939 > -3.689092099062057 > 349.1000000000001 > 275.25890000000015 > 46 > 0 > 1.63e-01 g/l > [(1S,2S,3S)-2,4-dihydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010160 > PIP3(18:1(9Z)/20:3(5Z,8Z,11Z)) $$$$