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CHEBI:131952 - 2-aminobenzoylacetyl-CoA

ChEBI IDCHEBI:131952
ChEBI Name2-aminobenzoylacetyl-CoA
Stars
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-aminobenzoylacetic acid.
Last Modified18 May 2016
SubmitterSteve
DownloadsMolfile
FormulaC30H43N8O18P3S
Net Charge0
Average Mass928.701
Monoisotopic Mass928.16289
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccccc1N
InChIInChI=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)/t19-,23-,24-,25+,29-/m1/s1
InChIKeyOLOTULRNHWZRKJ-FUEUKBNZSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas aeruginosa (ncbitaxon:287) - PubMed (25960261)
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
2-aminobenzoylacetyl-CoA (CHEBI:131952) has role bacterial metabolite (CHEBI:76969)
2-aminobenzoylacetyl-CoA (CHEBI:131952) is a acyl-CoA (CHEBI:17984)
2-aminobenzoylacetyl-CoA (CHEBI:131952) is conjugate acid of 2-aminobenzoylacetyl-CoA(4−) (CHEBI:131447)
Incoming Relation(s)
2-aminobenzoylacetyl-CoA(4−) (CHEBI:131447) is conjugate base of 2-aminobenzoylacetyl-CoA (CHEBI:131952)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-(2-aminophenyl)-3-oxopropanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonym  Source
2-aminobenzoylacetyl-coenzyme AChEBI
Manual XrefsDatabases
CPD-19113MetaCyc
Registry NumbersSources
Reaxys:28365195Reaxys
Citations