Mrv1652310031620002D 88 88 0 0 1 0 999 V2000 0.2427 -11.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4743 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7599 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -11.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7599 -5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -11.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 -11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3309 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -11.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3309 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2440 -11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 -11.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1875 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3874 -10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3874 -9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2440 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -7.6677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4717 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 -4.1763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4487 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6237 -4.8908 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6237 -3.4618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8612 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4487 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 -8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 -5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -1.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8131 -4.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 -5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -1.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5112 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -4.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 -7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -8.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8612 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 -5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -2.7474 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 6.0987 -4.8908 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -2.7474 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 -5.6052 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0454 -8.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 -8.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 -12.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3874 -11.7927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1019 -10.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1019 -8.9052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3874 -7.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 -6.8427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -7.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7987 -4.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -5.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -4.1763 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0362 -2.7474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -4.8908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2737 -3.4618 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 2 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 1 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 14 1 0 0 0 0 75 16 1 0 0 0 0 76 17 1 0 0 0 0 77 19 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 > BMDB0010156 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=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/h14,16-17,19,22,24,28,30,39,42-47,50-51H,3-13,15,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/b16-14-,19-17-,24-22-,30-28-/t39-,42+,43?,44-,45+,46?,47?/m1/s1 > LGYIFTIGCJHTLJ-NKWHTNNCSA-N > C47H86O22P4 > 1127.078 > 1126.456122401 > 15 > 159 > 116.35546651537841 > 0 > 9 > 0 > 0 > {[(1S,2S,3S)-2,4-dihydroxy-3-({hydroxy[(2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphoryl}oxy)-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.19 > 9.843083159333336 > -3.83 > 0 > 1 > -7 > 0.876560374876449 > 0.3812215552389939 > -3.689092099062057 > 349.1000000000001 > 275.25890000000015 > 46 > 0 > 1.67e-01 g/l > [(1S,2S,3S)-2,4-dihydroxy-3-{[hydroxy((2R)-2-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy)phosphoryl]oxy}-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010156 > PIP3(18:1(11Z)/20:3(5Z,8Z,11Z)) $$$$