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CHEBI:57335 - 2-methylacetoacetyl-CoA(4−)

ChEBI IDCHEBI:57335
ChEBI Name2-methylacetoacetyl-CoA(4−)
Stars
ASCII Name2-methylacetoacetyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions.
Last Modified19 February 2015
DownloadsMolfile
FormulaC26H38N7O18P3S
Net Charge-4
Average Mass861.610
Monoisotopic Mass861.12288
SMILESCC(=O)C(C)C(=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/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1
InChIKeyNHNODHRSCRALBF-NQNBQJKNSA-J
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
2-methylacetoacetyl-CoA(4−) (CHEBI:57335) has role human metabolite (CHEBI:77746)
2-methylacetoacetyl-CoA(4−) (CHEBI:57335) is a acyl-CoA(4−) (CHEBI:58342)
2-methylacetoacetyl-CoA(4−) (CHEBI:57335) is conjugate base of 2-methylacetoacetyl-CoA (CHEBI:15476)
Incoming Relation(s)
2-methylacetoacetyl-CoA (CHEBI:15476) is conjugate acid of 2-methylacetoacetyl-CoA(4−) (CHEBI:57335)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}
Synonyms  Source
2-methylacetoacetyl-CoA tetraanionChEBI
2-methylacetoacetyl-coenzyme A(4−)ChEBI
UniProt Name  Source
2-methyl-3-oxobutanoyl-CoAUniProt