Mrv1572004261616232D 76 76 0 0 1 0 999 V2000 4.0216 -3.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 -2.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 -2.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2685 -2.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0861 -2.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4244 -1.7967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 -1.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3599 -0.7165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9948 -0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1394 -0.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2953 0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6717 0.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1238 1.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8276 1.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6557 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 3.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 3.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3599 3.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 4.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7362 3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8921 4.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6825 5.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2685 4.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 5.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4244 5.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 7.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 8.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 7.6548 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6180 6.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8007 6.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 9.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 10.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7023 10.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1622 9.5981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6221 11.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4322 11.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9944 6.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 6.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8119 9.1304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2719 10.6895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5124 10.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 11.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6978 12.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7318 12.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9227 12.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4818 12.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4322 13.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5158 7.6548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 7.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 6.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2685 8.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9567 7.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 11.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9723 11.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4322 8.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5419 12.0927 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.7023 12.4045 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.8921 8.1949 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -9.0749 0.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8921 0.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 0.6337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 2.5240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7094 8.1949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5419 9.9099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8119 11.3131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2423 10.8454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9723 9.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8921 10.3777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1622 11.7809 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 17 2 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 20 1 0 0 0 0 22 19 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 39 38 1 0 0 0 0 41 38 1 0 0 0 0 41 40 1 0 0 0 0 42 39 1 0 0 0 0 43 40 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 46 38 1 0 0 0 0 47 39 1 0 0 0 0 48 40 1 0 0 0 0 57 33 1 0 0 0 0 57 36 1 0 0 0 0 58 34 1 0 0 0 0 35 59 1 6 0 0 0 59 37 1 0 0 0 0 60 42 1 0 0 0 0 43 61 1 6 0 0 0 41 62 1 6 0 0 0 63 49 1 0 0 0 0 63 50 1 0 0 0 0 63 51 2 0 0 0 0 63 60 1 0 0 0 0 64 52 1 0 0 0 0 64 53 1 0 0 0 0 64 54 2 0 0 0 0 64 61 1 0 0 0 0 65 55 1 0 0 0 0 65 56 2 0 0 0 0 65 58 1 0 0 0 0 65 62 1 0 0 0 0 66 14 1 0 0 0 0 67 16 1 0 0 0 0 68 17 1 0 0 0 0 69 18 1 0 0 0 0 35 70 1 6 0 0 0 71 38 1 0 0 0 0 72 39 1 0 0 0 0 73 40 1 0 0 0 0 41 74 1 1 0 0 0 75 42 1 0 0 0 0 43 76 1 1 0 0 0 M END > CHEM039397 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C([H])=C(/[H])CCCCCCCC)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)C1([H])O > InChI=1S/C43H81O19P3/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)57-33-35(59-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-58-65(55,56)62-41-38(46)39(47)42(60-63(49,50)51)43(40(41)48)61-64(52,53)54/h14,16-18,35,38-43,46-48H,3-13,15,19-34H2,1-2H3,(H,55,56)(H2,49,50,51)(H2,52,53,54)/b16-14+,18-17+/t35-,38?,39?,40?,41+,42?,43+/m1/s1 > QILILGSXVOJGGA-DTRSMJNGSA-N > C43H81O19P3 > 995.023 > 994.458491382 > 13 > 146 > 106.73236501738378 > 0 > 8 > 0 > 0 > {[(1S,3S)-3-({[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.05 > 8.912217844 > -4.10 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 243.7488000000001 > 42 > 0 > 7.96e-02 g/l > [(1S,3S)-3-{[(2R)-2-[(9E)-hexadec-9-enoyloxy]-3-[(9E)-octadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > PIP2(18:1(9Z)/16:1(9Z)) $$$$