Mrv0541 02251205262D 68 68 0 0 1 0 999 V2000 -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 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 5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.8250 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 5.0013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 0.3992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 0.0499 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 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 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 23 25 2 0 0 0 0 23 26 1 0 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 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 6 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 27 40 1 0 0 0 0 40 41 1 0 0 0 0 20 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 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 48 49 1 0 0 0 0 50 49 1 4 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 53 52 1 4 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 56 55 1 4 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 59 58 1 4 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 62 61 1 4 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 20 66 1 1 0 0 0 27 67 1 6 0 0 0 34 68 1 6 0 0 0 M END > FDB027125 > foodb > [H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC > InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h5,7,11,13,17-18,20-21,24,26,39,42-47,50-53H,3-4,6,8-10,12,14-16,19,22-23,25,27-38H2,1-2H3,(H,57,58)(H2,54,55,56)/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > YBAUQAHUMPBPSL-CSDMGBHBSA-N > C47H82O16P2 > 965.0919 > 964.5078096 > 11 > 106.31630621785173 > 0 > 7 > 0 > 0 > {[(1R,3S)-3-({[(2R)-2-(docosa-7,10,13,16,19-pentaenoyloxy)-3-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid > 6.60 > 9.728293565333335 > -5.32 > 0 > 1 > -3 > 1.9166523982543264 > 1.0756803498311691 > -3.6477611462617663 > 256.03999999999996 > 254.62970000000007 > 41 > 0 > 4.66e-03 g/l > [(1R,3S)-3-{[(2R)-2-(docosa-7,10,13,16,19-pentaenoyloxy)-3-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid > 0 > FDB027125 > PIP(16:0/22:5(7Z,10Z,13Z,16Z,19Z)) $$$$