Ketcher 06092110502D 1 1.00000 0.00000 0 57 60 0 1 0 999 V2000 30.5055 -0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6974 -0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1969 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8891 -0.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1978 -1.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7840 -2.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3370 -5.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2365 -6.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4718 -6.0633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.6068 -5.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7416 -6.0633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5062 -4.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6068 -4.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5062 -3.0663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7760 -3.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6410 -2.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3714 -1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0067 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5062 -1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0057 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6410 -1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7758 -1.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2365 -1.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2345 -1.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2325 -1.0681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2355 -0.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2355 -2.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2335 -0.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2335 -2.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2355 -1.0681 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 26.2335 -1.0681 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.9390 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6106 -2.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6115 -3.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6096 -3.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6106 -3.4279 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 28.6106 -4.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4556 -0.3618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1981 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8620 0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0632 -0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1981 -2.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8555 0.4465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9284 -1.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0633 -2.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9284 -2.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7935 -0.5306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1017 -5.5638 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 24.9669 -7.0623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9669 -6.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8321 -5.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6973 -6.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4276 -6.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5624 -5.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6972 -7.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5624 -7.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4276 -7.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 1 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 2 1 0 0 0 5 3 1 0 0 0 3 6 1 6 0 0 4 32 1 1 0 0 5 4 1 0 0 0 5 33 1 6 0 0 9 7 1 0 0 0 7 8 1 0 0 0 8 48 1 0 0 0 10 9 1 0 0 0 13 10 1 0 0 0 10 11 2 0 0 0 12 14 1 0 0 0 13 12 1 0 0 0 16 14 1 0 0 0 16 15 2 0 0 0 16 21 1 0 0 0 19 17 1 0 0 0 17 23 1 0 0 0 19 18 1 0 0 0 21 19 1 0 0 0 19 20 1 0 0 0 21 22 1 6 0 0 23 30 1 0 0 0 30 24 1 0 0 0 24 31 1 0 0 0 31 25 1 0 0 0 32 25 1 0 0 0 30 26 2 0 0 0 30 27 1 0 0 0 31 28 2 0 0 0 31 29 1 0 0 0 33 36 1 0 0 0 36 34 1 0 0 0 36 35 1 0 0 0 36 37 2 0 0 0 39 38 1 0 0 0 40 38 1 0 0 0 41 39 2 0 0 0 42 39 1 0 0 0 43 40 2 0 0 0 44 41 1 0 0 0 43 41 1 0 0 0 45 42 2 0 0 0 46 44 2 0 0 0 47 44 1 0 0 0 46 45 1 0 0 0 48 50 1 0 0 0 50 49 2 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 54 52 2 0 0 0 52 55 1 0 0 0 53 54 1 0 0 0 53 57 2 0 0 0 55 56 2 0 0 0 56 57 1 0 0 0 M END > CHEBI:15537 > phenylacetyl-CoA > An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of phenylacetic acid. > 3 > CHEBI:8086; CHEBI:14780; CHEBI:25980 > Phenylacetyl-coenzyme A; Phenylacetyl-coa; Phenylacetyl-CoA; Phenylacetyl coenzyme A; Coenzyme A, S-(benzeneacetate) > 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(phenylacetyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} > C29H42N7O17P3S > 885.670 > 885.15708 > 0 > CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=CC=C1 > InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1 > ZIGIFDRJFZYEEQ-CECATXLMSA-N > 7532-39-0 > 8399067 > 7532-39-0 > C00582 > C00007536 > FAQ > Phenylacetyl-CoA > IND500707503 > 11010921; 11260461; 15028709; 16788190; 16997993; 18544072; 2009287; 20823522; 21247899; 21511027; 21519854; 21725002; 24055609; 2553650; 26538563; 29867833; 31585996; 457678; 6142928; 666745; 6838224; 8002592; 8352646; 9297469 $$$$