EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:57386 - octanoyl-CoA(4−)

ChEBI IDCHEBI:57386
ChEBI Nameoctanoyl-CoA(4−)
Stars
ASCII Nameoctanoyl-CoA(4-)
DefinitionAn acyl-CoA(4−) that is the tetraanion of octanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions.
Last Modified9 June 2021
DownloadsMolfile

FormulaC29H46N7O17P3S
Net Charge-4
Average Mass889.708
Monoisotopic Mass889.19057
SMILESCCCCCCCC(=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/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t18-,22-,23-,24+,28-/m1/s1
InChIKeyKQMZYOXOBSXMII-CECATXLMSA-J

Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Saccharomyces cerevisiae (ncbitaxon:4932) - PubMed (24678285) Source: yeast.sf.net
Roles Classification

ChEBI Ontology
IUPAC Name 
3'-phosphonatoadenosine 5'-(3-{(3R)-3-hydroxy-2,2-dimethyl-4-[(3-{[2-(octanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-4-oxobutyl} diphosphate)
Synonyms  Source
capryloyl-CoA tetraanionChEBI
capryloyl-coenzyme A(4−)ChEBI
octanoyl-CoA tetraanionChEBI
capryloyl-CoA(4−)ChEBI
octanoyl-coenzyme A(4−)ChEBI
UniProt Name  Source
octanoyl-CoAUniProt
Manual XrefsDatabases
CPD-196MetaCyc