Mrv0541 02251200232D 70 70 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 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 7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 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 6 7 1 0 0 0 0 7 8 1 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 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 2 0 0 0 0 34 40 1 0 0 0 0 40 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 2 0 0 0 0 40 46 1 0 0 0 0 29 46 1 0 0 0 0 46 47 1 0 0 0 0 22 48 1 6 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 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 58 57 1 4 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 61 60 1 4 0 0 0 61 62 2 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 22 68 1 1 0 0 0 29 69 1 6 0 0 0 40 70 1 6 0 0 0 M END > FDB027249 > foodb > [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC > InChI=1S/C45H83O19P3/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/h6,8,12,14,18,20,37,40-45,48-50H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/t37-,40?,41?,42?,43+,44?,45+/m1/s1 > SDMHAHJCABSXSO-LFTNFPGXSA-N > C45H83O19P3 > 1021.0504 > 1020.47414001 > 13 > 110.66277538018485 > 0 > 8 > 0 > 0 > {[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-2-(octadeca-9,12,15-trienoyloxy)-3-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid > 5.58 > 9.439433517333333 > -4.40 > 0 > 1 > -5 > 1.2072584645996338 > 0.6267671624744775 > -3.6679537745918793 > 302.57 > 254.06740000000008 > 43 > 0 > 4.09e-02 g/l > [(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-2-(octadeca-9,12,15-trienoyloxy)-3-(octadecanoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid > 0 > FDB027249 > PIP2(18:0/18:3(9Z,12Z,15Z)) $$$$