Mrv0541 02251205062D 76 76 0 0 1 0 999 V2000 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.9710 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3210 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.5901 -8.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4151 -9.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -7.4250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1612 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.1131 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4631 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2440 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7204 -5.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 4 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 22 1 6 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 4 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 38 37 1 4 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 23 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 47 50 1 0 0 0 0 51 50 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 2 0 0 0 0 54 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 2 0 0 0 0 60 66 1 0 0 0 0 66 67 1 1 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 68 71 2 0 0 0 0 66 72 1 0 0 0 0 51 72 1 0 0 0 0 72 73 1 0 0 0 0 23 74 1 1 0 0 0 51 75 1 6 0 0 0 66 76 1 6 0 0 0 M END > FDB027345 > foodb > [H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(OP(O)(O)=O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCC=CCCCCCCCC > InChI=1S/C47H88O22P4/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/h12,14,17-19,21,39,42-47,50-51H,3-11,13,15-16,20,22-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/t39-,42?,43?,44-,45+,46?,47?/m1/s1 > QEEUXPHLRVCBQV-YVEBGHGTSA-N > C47H88O22P4 > 1129.0835 > 1128.471770548 > 15 > 117.3552663961137 > 0 > 9 > 0 > 0 > {[(3s,5S)-2,4-dihydroxy-3-({hydroxy[(2R)-2-(icos-11-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxy]phosphoryl}oxy)-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.11 > 10.205004816000002 > -3.88 > 0 > 1 > -7 > 0.8765603748764552 > 0.3812215552389957 > -3.689092099062057 > 349.1 > 274.1423 > 47 > 0 > 1.50e-01 g/l > [(3s,5S)-2,4-dihydroxy-3-{[hydroxy(2R)-2-(icos-11-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propoxyphosphoryl]oxy}-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > FDB027345 > PIP3(18:2(9Z,12Z)/20:1(11Z)) $$$$