CHEBI:131951 - 4-methylpentanoyl-CoA

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ChEBI Name 4-methylpentanoyl-CoA ChEBI ID CHEBI:131951 Definition A methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpentanoic acid. Stars This entity has been manually annotated by the ChEBI Team. Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C27H46N7O17P3S Net Charge 0 Average Mass 865.679 Monoisotopic Mass 865.18838 InChI InChI=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)/t16-,20-,21-,22+,26-/m1/s1 InChIKey GESPQCUXDWNNGU-HDRQGHTBSA-N SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(C)C)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O Metabolite of Species Details Peptoclostridium difficile (NCBI:txid1496) See: PubMed Roles Classification Chemical Role(s): acyl donor Any donor that can transfer acyl groups between molecular entities. (via acyl-CoA ) View more via ChEBI Ontology ChEBI Ontology Outgoing 4-methylpentanoyl-CoA (CHEBI:131951) has functional parent isocaproic acid (CHEBI:74903) 4-methylpentanoyl-CoA (CHEBI:131951) is a methyl-branched fatty acyl-CoA (CHEBI:25271) 4-methylpentanoyl-CoA (CHEBI:131951) is a short-chain fatty acyl-CoA (CHEBI:61905) 4-methylpentanoyl-CoA (CHEBI:131951) is conjugate acid of 4-methylpentanoyl-CoA(4−) (CHEBI:131445) Incoming 4-methylpentanoyl-CoA(4−) (CHEBI:131445) is conjugate base of 4-methylpentanoyl-CoA (CHEBI:131951) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(4-methylpentanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate} Synonyms Sources 4-methylpentanoyl-coenzyme A ChEBI isocaproyl-CoA ChEBI isocaproyl-coenzyme A ChEBI isohexanoyl-CoA ChEBI isohexanoyl-coenzyme A ChEBI Manual Xref Database CPD-17494 MetaCyc View more database links Registry Number Type Source 10324490 Reaxys Registry Number Reaxys Citation Type Source 16957230 PubMed citation Europe PMC Last Modified 18 May 2016