Marvin 06060812302D 58 61 0 0 1 0 999 V2000 25.7965 -1.4126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1291 -0.9277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5416 -2.1972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.4616 -1.4126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7166 -2.1972 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.0265 -2.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0508 -5.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7936 -5.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3363 -5.8661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6219 -5.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9074 -5.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3647 -4.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6219 -4.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3647 -3.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9358 -3.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6502 -2.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0792 -2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9522 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3647 -1.7410 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 18.7772 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6502 -2.1535 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9357 -1.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7936 -1.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4436 -1.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0936 -1.7410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6186 -0.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6186 -2.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2686 -0.9160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2686 -2.5660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6186 -1.7410 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 22.2686 -1.7410 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 23.6770 -1.1577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2316 -2.8647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4066 -3.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0566 -3.6897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2316 -3.6897 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 24.2316 -4.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5811 -1.1577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1943 -1.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9167 -0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9087 -1.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1943 -2.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7372 -0.4902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6232 -1.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9088 -2.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6232 -2.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3376 -1.2971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5081 -5.4536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 21.2226 -5.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2226 -6.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9371 -5.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9371 -4.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6516 -5.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3661 -5.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6516 -6.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3661 -7.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0805 -6.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0805 -5.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 3 6 1 6 0 0 0 4 32 1 1 0 0 0 5 4 1 0 0 0 0 5 33 1 6 0 0 0 9 7 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 10 9 1 0 0 0 0 13 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 16 21 1 0 0 0 0 19 17 1 0 0 0 0 17 23 1 0 0 0 0 19 18 1 0 0 0 0 21 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 6 0 0 0 23 30 1 0 0 0 0 30 24 1 0 0 0 0 24 31 1 0 0 0 0 31 25 1 0 0 0 0 32 25 1 0 0 0 0 30 26 2 0 0 0 0 30 27 1 0 0 0 0 31 28 2 0 0 0 0 31 29 1 0 0 0 0 33 36 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 36 37 2 0 0 0 0 39 38 1 0 0 0 0 40 38 1 0 0 0 0 41 39 2 0 0 0 0 42 39 1 0 0 0 0 43 40 2 0 0 0 0 44 41 1 0 0 0 0 43 41 1 0 0 0 0 45 42 2 0 0 0 0 46 44 2 0 0 0 0 47 44 1 0 0 0 0 46 45 1 0 0 0 0 48 49 1 0 0 0 0 49 51 1 0 0 0 0 51 53 1 0 0 0 0 49 50 2 0 0 0 0 51 52 2 0 0 0 0 54 53 2 0 0 0 0 53 55 1 0 0 0 0 54 58 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 M END > CHEBI:50117 > phenylglyoxylyl-CoA > An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylglyoxylic acid. > 3 > Phenylglyoxylyl-CoA; oxo(phenyl)acetyl-coenzyme A; oxo(phenyl)acetyl-CoA; benzoyl-formyl-CoA; benzoyl-formyl coenzyme A; alpha-ketophenylacetyl-coenzyme A; alpha-ketophenylacetyl-CoA; 2-oxo-2-phenylacetyl-coenzyme A; 2-oxo-2-phenylacetyl-CoA; 2-ketophenylacetyl-coenzyme A; 2-ketophenylacetyl-CoA > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[oxo(phenyl)acetyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate} > C29H40N7O18P3S > 899.65156 > 899.13634 > 0 > CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(=O)c1ccccc1 > InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t17-,21-,22-,23+,27-/m1/s1 > FISPFQWSJIRGHD-SVHODSNWSA-N > C15524 > 10336636 $$$$