Mrv0541 02251203522D 68 68 0 0 1 0 999 V2000 -3.5724 -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 -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 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 C 0 0 2 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 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -2.0625 0.0000 O 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 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 C 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 15.7184 -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 16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 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 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 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -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 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -5.3625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3862 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8625 -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 2 0 0 0 0 18 20 1 0 0 0 0 21 20 1 6 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 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 4 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 32 31 1 4 0 0 0 32 33 2 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 21 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 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 2 0 0 0 0 58 64 1 0 0 0 0 51 64 1 0 0 0 0 64 65 1 0 0 0 0 21 66 1 1 0 0 0 51 67 1 6 0 0 0 58 68 1 6 0 0 0 M END > FDB027204 > foodb > [H][C@@](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC > InChI=1S/C47H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)59-37-39(61-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17-19,21-23,27,29,39,42-47,50-53H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,57,58)(H2,54,55,56)/t39-,42?,43?,44?,45?,46-,47+/m1/s1 > CMNCZBVJOJFVSQ-CSDMGBHBSA-N > C47H82O16P2 > 965.0919 > 964.5078096 > 11 > 105.50642761295491 > 0 > 7 > 0 > 0 > {[(1R,5S)-2,3,4,6-tetrahydroxy-5-({hydroxy[(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(octadec-9-enoyloxy)propoxy]phosphoryl}oxy)cyclohexyl]oxy}phosphonic acid > 6.62 > 9.728293565333335 > -5.32 > 0 > 1 > -3 > 1.9166523982541963 > 1.0756803498303955 > -3.6477611462617663 > 256.03999999999996 > 254.62970000000007 > 41 > 0 > 4.66e-03 g/l > [(1R,5S)-2,3,4,6-tetrahydroxy-5-{[hydroxy(2R)-3-(icosa-5,8,11,14-tetraenoyloxy)-2-(octadec-9-enoyloxy)propoxyphosphoryl]oxy}cyclohexyl]oxyphosphonic acid > 0 > FDB027204 > PIP(20:4(5Z,8Z,11Z,14Z)/18:1(9Z)) $$$$