EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:132012 - S-hexanoyl-4'-phosphopantetheine(2−)

ChEBI IDCHEBI:132012
ChEBI NameS-hexanoyl-4'-phosphopantetheine(2−)
Stars
ASCII NameS-hexanoyl-4'-phosphopantetheine(2-)
DefinitionAn S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-hexanoyl-4'-phosphopantetheine; major species at pH 7.3.
Last Modified29 June 2016
Submitterlaimo
DownloadsMolfile
FormulaC17H31N2O8PS
Net Charge-2
Average Mass454.482
Monoisotopic Mass454.15497
SMILESCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])[O-]
InChIInChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/p-2/t15-/m0/s1
InChIKeyKGMBPSVUBJAAEN-HNNXBMFYSA-L
ChEBI Ontology
Outgoing Relation(s)
S-hexanoyl-4'-phosphopantetheine(2−) (CHEBI:132012) is a S-acyl-4'-phosphopantetheine(2−) (CHEBI:132023)
S-hexanoyl-4'-phosphopantetheine(2−) (CHEBI:132012) is conjugate base of S-hexanoyl-4'-phosphopantetheine (CHEBI:132311)
Incoming Relation(s)
S-hexanoyl-4'-phosphopantetheine (CHEBI:132311) is conjugate acid of S-hexanoyl-4'-phosphopantetheine(2−) (CHEBI:132012)
IUPAC Name 
N-[2-(hexanoylsulfanyl)ethyl]-N3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-β-alaninamide
Synonyms  Source
hexanoyl-4'-phosphopantetheine(2−)SUBMITTER
caproyl-4'-phosphopantetheine(2−)ChEBI
S-caproyl-4'-phosphopantetheine(2−)ChEBI
UniProt Name  Source
hexanoyl-4'-phosphopantetheineUniProt
Citations