Mrv0541 02251205452D 74 74 0 0 1 0 999 V2000 -15.7184 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1460 -3.7125 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 -10.7171 -3.7125 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 -9.2881 -3.7125 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 -7.8592 -3.7125 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 -6.4302 -3.7125 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 -5.0013 -3.7125 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 -3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 3.1895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 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 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 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 -3.7125 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 -3.7125 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 -3.7125 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 -3.7125 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 -3.7125 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 8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 0.1433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7111 -0.7752 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 7 6 1 4 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 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 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 32 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 2 0 0 0 0 38 44 1 0 0 0 0 44 45 1 1 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 2 0 0 0 0 44 50 1 0 0 0 0 29 50 1 0 0 0 0 50 51 1 0 0 0 0 22 52 1 6 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 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 64 63 1 4 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 22 72 1 1 0 0 0 29 73 1 6 0 0 0 44 74 1 6 0 0 0 M END > FDB027337 > foodb > [H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(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=CCCCCCC > InChI=1S/C45H86O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)61-35-37(63-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-62-71(59,60)67-42-40(48)43(64-68(50,51)52)45(66-70(56,57)58)44(41(42)49)65-69(53,54)55/h13-16,37,40-45,48-49H,3-12,17-36H2,1-2H3,(H,59,60)(H2,50,51,52)(H2,53,54,55)(H2,56,57,58)/t37-,40?,41?,42-,43+,44?,45?/m1/s1 > BWIZUOVVSBYNSM-IZURPXOXSA-N > C45H86O22P4 > 1103.0462 > 1102.456120484 > 15 > 116.25096416115093 > 0 > 9 > 0 > 0 > {[(3s,5S)-3-({[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 4.74 > 9.677789142666668 > -3.64 > 0 > 1 > -7 > 0.8765603748764552 > 0.3812215552389957 > -3.689092099062057 > 349.1 > 263.82370000000003 > 46 > 0 > 2.54e-01 g/l > [(3s,5S)-3-{[(2R)-2,3-bis(octadec-11-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4-dihydroxy-5,6-bis(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > FDB027337 > PIP3(18:1(11Z)/18:1(11Z)) $$$$