Mrv0541 08131209272D 64 66 0 0 0 0 999 V2000 -3.7792 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1918 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2234 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 23.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3668 19.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6815 25.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0410 26.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2247 23.6771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7945 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3467 26.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5304 23.9547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9784 23.3416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3668 17.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1003 26.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2604 25.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 17.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1179 24.6692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3668 18.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1866 27.5709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 17.9021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7678 26.2655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9279 25.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5930 26.7504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4535 25.4228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 18.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 18.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3509 23.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 17.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 16.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9848 22.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0888 21.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9237 21.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2082 21.3127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3832 22.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9063 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2563 20.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5102 22.4396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 19.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3109 24.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1499 22.5346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 21.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5368 21.9826 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.7957 22.0271 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 9.0813 20.7896 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9366 17.4896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 22.9177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8261 23.1845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5535 22.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 18.3146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9418 24.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 9 8 1 0 0 0 0 11 10 1 0 0 0 0 17 1 1 0 0 0 0 17 2 1 0 0 0 0 17 6 2 0 0 0 0 18 7 1 0 0 0 0 18 12 1 0 0 0 0 19 13 1 1 0 0 0 20 8 1 0 0 0 0 21 12 1 0 0 0 0 24 19 1 0 0 0 0 24 23 1 0 0 0 0 26 22 2 0 0 0 0 27 22 1 0 0 0 0 28 25 1 0 0 0 0 29 23 1 0 0 0 0 30 3 1 0 0 0 0 30 4 1 0 0 0 0 30 14 1 0 0 0 0 30 25 1 0 0 0 0 31 26 1 0 0 0 0 32 10 1 4 0 0 0 32 20 2 0 0 0 0 33 9 1 4 0 0 0 33 28 2 0 0 0 0 34 15 2 0 0 0 0 34 26 1 0 0 0 0 35 15 1 0 0 0 0 35 27 2 0 0 0 0 36 16 2 0 0 0 0 36 22 1 0 0 0 0 37 16 1 0 0 0 0 37 27 1 0 0 0 0 29 37 1 1 0 0 0 38 18 2 0 0 0 0 39 20 1 0 0 0 0 40 21 2 0 0 0 0 23 41 1 6 0 0 0 42 25 1 0 0 0 0 43 28 1 0 0 0 0 51 13 1 0 0 0 0 52 14 1 0 0 0 0 53 19 1 0 0 0 0 53 29 1 0 0 0 0 24 54 1 6 0 0 0 56 44 1 0 0 0 0 56 45 1 0 0 0 0 56 46 2 0 0 0 0 56 54 1 0 0 0 0 57 47 1 0 0 0 0 57 48 2 0 0 0 0 57 51 1 0 0 0 0 57 55 1 0 0 0 0 58 49 1 0 0 0 0 58 50 2 0 0 0 0 58 52 1 0 0 0 0 58 55 1 0 0 0 0 59 11 1 0 0 0 0 59 21 1 0 0 0 0 19 60 1 6 0 0 0 23 61 1 1 0 0 0 24 62 1 1 0 0 0 63 25 1 0 0 0 0 29 64 1 6 0 0 0 M END > M2MDB000956 > M2MDB > [H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCC=C(C)C)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O > InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1 > LPMIXVANMSEERY-YUXRTGJASA-N > C30H48N7O18P3S > 919.725 > 919.198937993 > 20 > 84.5499945765118 > 0 > 9 > 0 > 0 > 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid > 0.37 > -3.1986878015534863 > -2.19 > 1 > 3 > -3 > 1.8332589848110352 > 0.8251641134169536 > 4.792636079701258 > 387.68000000000006 > 206.97510000000005 > 25 > 0 > 5.88e+00 g/l > 7-methyl-3-oxo-6-octenoyl-coa > 0 > ECMDB20108 > 7-Methyl-3-oxo-6-octenoyl-CoA $$$$