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CHEBI:57286 - acetoacetyl-CoA(4−)

ChEBI IDCHEBI:57286
ChEBI Nameacetoacetyl-CoA(4−)
Stars
ASCII Nameacetoacetyl-CoA(4-)
DefinitionA 3-oxoacyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of acetoacetyl-CoA.
Last Modified8 June 2021
DownloadsMolfile
FormulaC25H36N7O18P3S
Net Charge-4
Average Mass847.583
Monoisotopic Mass847.10723
SMILESCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]
InChIInChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1
InChIKeyOJFDKHTZOUZBOS-CITAKDKDSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Roles Classification
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
Saccharomyces cerevisiae metabolite  Any fungal metabolite produced during a metabolic reaction in Baker's yeast (Saccharomyces cerevisiae ).
ChEBI Ontology
Outgoing Relation(s)
acetoacetyl-CoA(4−) (CHEBI:57286) has role Saccharomyces cerevisiae metabolite (CHEBI:75772)
acetoacetyl-CoA(4−) (CHEBI:57286) has role human metabolite (CHEBI:77746)
acetoacetyl-CoA(4−) (CHEBI:57286) is a 3-oxoacyl-CoA(4−) (CHEBI:90726)
acetoacetyl-CoA(4−) (CHEBI:57286) is conjugate base of acetoacetyl-CoA (CHEBI:15345)
Incoming Relation(s)
acetoacetyl-CoA (CHEBI:15345) is conjugate acid of acetoacetyl-CoA(4−) (CHEBI:57286)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxobutanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
Synonyms  Source
acetoacetyl-CoA tetraanionChEBI
acetoacetyl-coenzyme A(4−)ChEBI
UniProt Name  Source
acetoacetyl-CoAUniProt
Manual XrefsDatabases
ACETOACETYL-COAMetaCyc