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CHEBI:62620 - hexanoyl-CoA(4−)

ChEBI IDCHEBI:62620
ChEBI Namehexanoyl-CoA(4−)
Stars
ASCII Namehexanoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of hexanoyl-CoA; major species at pH 7.3.
Last Modified9 December 2015
SubmitterEugeni Belda
DownloadsMolfile
FormulaC27H42N7O17P3S
Net Charge-4
Average Mass861.654
Monoisotopic Mass861.15927
SMILESCCCCCC(=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/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(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
InChIKeyOEXFMSFODMQEPE-HDRQGHTBSA-J
ChEBI Ontology
Outgoing Relation(s)
hexanoyl-CoA(4−) (CHEBI:62620) is a medium-chain fatty acyl-CoA(4−) (CHEBI:90546)
hexanoyl-CoA(4−) (CHEBI:62620) is a saturated fatty acyl-CoA(4−) (CHEBI:77332)
hexanoyl-CoA(4−) (CHEBI:62620) is conjugate base of hexanoyl-CoA (CHEBI:27540)
Incoming Relation(s)
hexanoyl-CoA (CHEBI:27540) is conjugate acid of hexanoyl-CoA(4−) (CHEBI:62620)
IUPAC Name 
3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} diphosphate)
Synonyms  Source
caproyl-CoA(4−)SUBMITTER
hexanoyl-coenzyme AMetaCyc
UniProt Name  Source
hexanoyl-CoAUniProt
Manual XrefsDatabases
HEXANOYL-COAMetaCyc