Mrv1652310031620002D 78 78 0 0 1 0 999 V2000 7.5148 -12.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 -14.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3381 -12.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -13.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7955 -12.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4897 -13.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6188 -12.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8557 -13.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0762 -13.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 -12.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8995 -13.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0449 -12.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3569 -13.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 -12.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1802 -13.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2341 -11.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6376 -14.5882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4609 -14.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0574 -11.3665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8268 -13.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4233 -10.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3694 -13.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2466 -10.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7354 -12.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6126 -9.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2780 -11.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4359 -9.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6439 -10.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8018 -9.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1865 -10.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6251 -8.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5524 -9.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1802 -7.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3694 -6.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0035 -7.4054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9910 -8.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0950 -8.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6697 -3.9282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4619 -5.1174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7225 -4.7515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3563 -3.4708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1485 -4.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0957 -3.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5336 -7.5638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2717 -8.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9303 -3.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5148 -5.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4475 -2.8767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5327 -1.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6767 -1.7327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1175 -5.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7641 -5.7964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9936 -6.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1558 -4.4846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8876 -3.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2611 -4.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2654 -6.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1416 -6.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8143 -8.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9120 -5.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4609 -8.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3035 -2.6475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8879 -5.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7823 -3.3793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0359 -5.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9901 -2.1901 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 14.9408 -5.8492 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 15.5217 -3.7452 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.0887 -6.0322 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.2717 -15.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9183 -15.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5461 -6.7188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9831 -4.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7753 -5.5748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4091 -4.2941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0429 -3.0134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2013 -5.4833 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8351 -4.2026 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 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 23 21 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 35 33 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 40 38 1 0 0 0 0 40 39 1 0 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 43 41 1 0 0 0 0 43 42 1 0 0 0 0 44 36 2 0 0 0 0 45 37 2 0 0 0 0 38 46 1 6 0 0 0 47 39 1 0 0 0 0 59 33 1 0 0 0 0 59 36 1 0 0 0 0 60 34 1 0 0 0 0 35 61 1 1 0 0 0 61 37 1 0 0 0 0 41 62 1 6 0 0 0 63 42 1 0 0 0 0 64 43 1 0 0 0 0 40 65 1 1 0 0 0 66 48 1 0 0 0 0 66 49 1 0 0 0 0 66 50 2 0 0 0 0 66 62 1 0 0 0 0 67 51 1 0 0 0 0 67 52 1 0 0 0 0 67 53 2 0 0 0 0 67 63 1 0 0 0 0 68 54 1 0 0 0 0 68 55 1 0 0 0 0 68 56 2 0 0 0 0 68 64 1 0 0 0 0 69 57 1 0 0 0 0 69 58 2 0 0 0 0 69 60 1 0 0 0 0 69 65 1 0 0 0 0 70 17 1 0 0 0 0 71 18 1 0 0 0 0 35 72 1 1 0 0 0 38 73 1 1 0 0 0 74 39 1 0 0 0 0 40 75 1 1 0 0 0 41 76 1 1 0 0 0 77 42 1 0 0 0 0 78 43 1 0 0 0 0 M END > BMDB0010150 > bmdb > [H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCC)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 > InChI=1S/C43H84O22P4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)61-35(33-59-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-60-69(57,58)65-40-38(46)41(62-66(48,49)50)43(64-68(54,55)56)42(39(40)47)63-67(51,52)53/h17-18,35,38-43,46-47H,3-16,19-34H2,1-2H3,(H,57,58)(H2,48,49,50)(H2,51,52,53)(H2,54,55,56)/b18-17-/t35-,38+,39?,40-,41+,42?,43?/m1/s1 > DJAHJSLZGQTVQW-ONIMVFDSSA-N > C43H84O22P4 > 1077.018 > 1076.440472337 > 15 > 153 > 111.12524352180091 > 0 > 9 > 0 > 0 > {[(1S,2S,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 4.39 > 9.150573469333336 > -3.45 > 0 > 1 > -7 > 0.8765603748764539 > 0.3812215552389957 > -3.689092099062057 > 349.1000000000001 > 253.50510000000014 > 45 > 0 > 3.81e-01 g/l > [(1S,2S,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010150 > PIP3(16:0/18:1(9Z)) $$$$