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CHEBI:131445 - 4-methylpentanoyl-CoA(4−)

ChEBI IDCHEBI:131445
ChEBI Name4-methylpentanoyl-CoA(4−)
Stars
ASCII Name4-methylpentanoyl-CoA(4-)
DefinitionA methyl-branched fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of 4-methylpentanoyl-CoA; major species at pH 7.3.
Last Modified8 November 2021
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC27H42N7O17P3S
Net Charge-4
Average Mass861.654
Monoisotopic Mass861.15927
SMILESCC(C)CCC(=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/C27H46N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/t16-,20-,21-,22+,26-/m1/s1
InChIKeyGESPQCUXDWNNGU-HDRQGHTBSA-J
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
4-methylpentanoyl-CoA(4−) (CHEBI:131445) has role bacterial metabolite (CHEBI:76969)
4-methylpentanoyl-CoA(4−) (CHEBI:131445) is a methyl-branched fatty acyl-CoA(4−) (CHEBI:183508)
4-methylpentanoyl-CoA(4−) (CHEBI:131445) is conjugate base of 4-methylpentanoyl-CoA (CHEBI:131951)
Incoming Relation(s)
4-methylpentanoyl-CoA (CHEBI:131951) is conjugate acid of 4-methylpentanoyl-CoA(4−) (CHEBI:131445)
Synonym  Source
isocaproyl-CoASUBMITTER
UniProt Name  Source
4-methylpentanoyl-CoAUniProt
Manual XrefsDatabases
CPD-17494MetaCyc
Citations