Mrv1652310031619582D 76 76 0 0 1 0 999 V2000 -14.1318 -6.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7511 -4.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8039 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 -5.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9844 -7.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -5.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6566 -8.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -5.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8370 -8.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 -5.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5092 -9.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 -6.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6896 -9.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -6.3291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3618 -10.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -6.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5423 -10.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2144 -11.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 -8.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3949 -11.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -9.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0671 -12.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -9.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2475 -12.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -10.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9197 -12.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 -11.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1001 -12.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 -12.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7723 -13.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 -12.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9528 -13.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -13.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 -15.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 -16.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -15.5086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6249 -14.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -14.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 -17.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -18.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -17.5009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4511 -17.0092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6404 -18.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 -18.3205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1167 -15.2247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3136 -13.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -16.8453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 -18.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 -17.1731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -19.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1642 -20.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 -20.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -19.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -19.7264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 -20.4513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 -15.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -15.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8054 -14.6569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -16.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1663 -14.8462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -19.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -18.8122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -16.1896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -19.7957 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6845 -19.6318 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -15.6979 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -5.5721 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -6.8969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 -16.1711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -17.6648 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 -18.9761 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -17.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -16.6814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 -17.8287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -19.1400 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 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 33 31 1 0 0 0 0 34 32 1 0 0 0 0 37 35 1 0 0 0 0 37 36 1 0 0 0 0 38 33 1 0 0 0 0 39 34 1 0 0 0 0 41 40 1 0 0 0 0 43 40 1 0 0 0 0 43 42 1 0 0 0 0 44 41 1 0 0 0 0 45 42 1 0 0 0 0 45 44 1 0 0 0 0 46 38 2 0 0 0 0 47 39 2 0 0 0 0 48 40 1 0 0 0 0 49 41 1 0 0 0 0 42 50 1 6 0 0 0 59 35 1 0 0 0 0 59 38 1 0 0 0 0 60 36 1 0 0 0 0 37 61 1 6 0 0 0 61 39 1 0 0 0 0 62 44 1 0 0 0 0 45 63 1 6 0 0 0 43 64 1 6 0 0 0 65 51 1 0 0 0 0 65 52 1 0 0 0 0 65 53 2 0 0 0 0 65 62 1 0 0 0 0 66 54 1 0 0 0 0 66 55 1 0 0 0 0 66 56 2 0 0 0 0 66 63 1 0 0 0 0 67 57 1 0 0 0 0 67 58 2 0 0 0 0 67 60 1 0 0 0 0 67 64 1 0 0 0 0 68 14 1 0 0 0 0 69 16 1 0 0 0 0 37 70 1 6 0 0 0 71 40 1 0 0 0 0 72 41 1 0 0 0 0 42 73 1 1 0 0 0 43 74 1 1 0 0 0 75 44 1 0 0 0 0 45 76 1 1 0 0 0 M END > BMDB0010062 > bmdb > [H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)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)[C@@]1([H])O > InChI=1S/C45H87O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h14,16,37,40-45,48-50H,3-13,15,17-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b16-14-/t37-,40?,41?,42+,43+,44?,45+/m1/s1 > NBTDBUYRTSYHOD-SMNGZLNTSA-N > C45H87O19P3 > 1025.093 > 1024.505441575 > 13 > 154 > 110.68697337772161 > 0 > 8 > 0 > 0 > {[(1S,2S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.48 > 10.163276830666664 > -4.59 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57000000000005 > 251.8342000000001 > 45 > 0 > 2.65e-02 g/l > [(1S,2S,3S)-2,4,5-trihydroxy-3-{[hydroxy((2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(octadecanoyloxy)propoxy)phosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > BMDB0010062 > PIP2(18:0/18:1(11Z)) $$$$