CHEBI:131447 - 2-aminobenzoylacetyl-CoA(4−)

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ChEBI Name 2-aminobenzoylacetyl-CoA(4−)
ChEBI ID CHEBI:131447
ChEBI ASCII Name 2-aminobenzoylacetyl-CoA(4-)
Definition An acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of 2-aminobenzoylacetyl-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C30H39N8O18P3S
Net Charge -4
Average Mass 924.662
Monoisotopic Mass 924.13378
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
InChIKey OLOTULRNHWZRKJ-FUEUKBNZSA-J
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C4=CC=CC=C4N)=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
ChEBI Ontology
Outgoing 2-aminobenzoylacetyl-CoA(4−) (CHEBI:131447) is a acyl-CoA(4−) (CHEBI:58342)
2-aminobenzoylacetyl-CoA(4−) (CHEBI:131447) is conjugate base of 2-aminobenzoylacetyl-CoA (CHEBI:131952)
Incoming 2-aminobenzoylacetyl-CoA (CHEBI:131952) is conjugate acid of 2-aminobenzoylacetyl-CoA(4−) (CHEBI:131447)
Synonym Source
(2-aminobenzoyl)acetyl-CoA UniProt
Manual Xref Database
CPD-19113 MetaCyc
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Citation Type Source
19788310 PubMed citation SUBMITTER
Last Modified
16 May 2017