(2-aminobenzoyl)acetyl-CoA

Properties Image MNX_ID MNXM162336 reference chebi:131447 formula C30H39N8O18P3S global charge -4 mol weight 924.669 InChIKey OLOTULRNHWZRKJ-FUEUKBNZSA-J InChI InChI=1S/C30H43N8O18P3S/c1-30(2,25(43)28(44)34-8-7-20(40)33-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)31)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h3-6,14-15,19,23-25,29,42-43H,7-13,31H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,23-,24-,25+,29-/m1/s1 SMILES CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C1=C(N)C=CC=C1 MNX internals InChI (mnx) InChI=1/C30H43N8O18P3S/c1-30(2,25(43)28(44)34-8-7-20(40)33-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)31)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h3-6,14-15,19,23-25,29,42-43H,7-13,31H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t19-,23-,24-,25+,29-/m1/s1 SMILES (mnx) [CH3:1][C:30]([CH3:2])([CH2:13][O:53][P:59]([OH:50])(=[O:51])[O:56][P:58]([OH:48])(=[O:49])[O:52][CH2:12][C@@H:19]1[C@@H:24]([O:55][P:57]([OH:45])([OH:46])=[O:47])[C@@H:23]([OH:42])[C@H:29]([N:38]2[CH:15]=[N:37][C:22]3=[C:26]([NH2:32])[N:35]=[CH:14][N:36]=[C:27]32)[O:54]1)[C@H:25]([C:28](=[N:34][CH2:8][CH2:7][C:20](=[N:33][CH2:9][CH2:10][S:60][C:21]([CH2:11][C:18]([C:16]1=[CH:5][CH:3]=[CH:4][CH:6]=[C:17]1[NH2:31])=[O:39])=[O:41])[OH:40])[OH:44])[OH:43]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 6 in models (compartimentalized) 2