CHEBI:15490 - 3-oxoadipyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3-oxoadipyl-CoA
ChEBI ID CHEBI:15490
Definition The S-(3-oxoadipyl) derivative of coenzyme A.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:1632, CHEBI:11872, CHEBI:20164
Supplier Information ZINC000096077649
Download Molfile XML SDF
Formula C27H42N7O20P3S
Net Charge 0
Average Mass 909.64484
Monoisotopic Mass 909.14182
InChI InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/t15-,20-,21-,22+,26-/m1/s1
InChIKey VKKKAAPGXHWXOO-BIEWRJSYSA-N
SMILES 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)CC(=O)CCC(O)=O
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Escherichia coli (NCBI:txid562) See: PubMed
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): Escherichia coli metabolite
Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3-oxoadipyl-CoA (CHEBI:15490) has functional parent 3-oxoadipic acid (CHEBI:37440)
3-oxoadipyl-CoA (CHEBI:15490) has role Escherichia coli metabolite (CHEBI:76971)
3-oxoadipyl-CoA (CHEBI:15490) has role mouse metabolite (CHEBI:75771)
3-oxoadipyl-CoA (CHEBI:15490) is a 3-oxo-fatty acyl-CoA (CHEBI:15489)
3-oxoadipyl-CoA (CHEBI:15490) is conjugate acid of 3-oxoadipyl-CoA(5−) (CHEBI:57348)
Incoming 3-oxoadipyl-CoA(5−) (CHEBI:57348) is conjugate base of 3-oxoadipyl-CoA (CHEBI:15490)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(5-carboxy-3-oxopentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms Sources
3-Oxoadipyl-CoA KEGG COMPOUND
beta-Ketoadipyl-CoA KEGG COMPOUND
S-(5-carboxy-3-oxopentanoyl)-coenzyme A ChEBI
Manual Xref Database
C02232 KEGG COMPOUND
View more database links
Last Modified
27 January 2016