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

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ChEBI Name 2-methylacetoacetyl-CoA(4−)
ChEBI ID CHEBI:57335
ChEBI ASCII Name 2-methylacetoacetyl-CoA(4-)
Definition An acyl-CoA(4−) that is the tetraanion of 2-methylacetoacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H38N7O18P3S
Net Charge -4
Average Mass 861.60200
Monoisotopic Mass 861.121
InChI InChI=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
InChIKey NHNODHRSCRALBF-NQNBQJKNSA-J
SMILES CC(C(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 Sources
2-methyl-3-oxobutanoyl-CoA UniProt
2-methylacetoacetyl-CoA tetraanion ChEBI
2-methylacetoacetyl-coenzyme A(4−) ChEBI
Last Modified
19 February 2015