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CHEBI:132013 - S-octanoyl-4'-phosphopantetheine(2−)

ChEBI IDCHEBI:132013
ChEBI NameS-octanoyl-4'-phosphopantetheine(2−)
Stars
ASCII NameS-octanoyl-4'-phosphopantetheine(2-)
DefinitionAn S-acyl-4-phosphopantetheine obtained by deprotonation of the phosphate OH groups of S-octanoyl-4'-phosphopantetheine; major species at pH 7.3.
Last Modified7 May 2021
Submitterlaimo
DownloadsMolfile
FormulaC19H35N2O8PS
Net Charge-2
Average Mass482.536
Monoisotopic Mass482.18627
SMILESCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])[O-]
InChIInChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/p-2/t17-/m0/s1
InChIKeyJIQRMRIKUIPMRV-KRWDZBQOSA-L
ChEBI Ontology
Outgoing Relation(s)
S-octanoyl-4'-phosphopantetheine(2−) (CHEBI:132013) is a S-acyl-4'-phosphopantetheine(2−) (CHEBI:132023)
S-octanoyl-4'-phosphopantetheine(2−) (CHEBI:132013) is conjugate base of S-octanoyl-4'-phosphopantetheine (CHEBI:132312)
Incoming Relation(s)
S-octanoyl-4'-phosphopantetheine (CHEBI:132312) is conjugate acid of S-octanoyl-4'-phosphopantetheine(2−) (CHEBI:132013)
IUPAC Name 
N3-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonatooxy)butanoyl]-N-[2-(octanoylsulfanyl)ethyl]-β-alaninamide
Synonyms  Source
octanoyl-4'-phosphopantetheine(2−)SUBMITTER
capryloyl-4'-phosphopantetheine(2−)ChEBI
S-capryloyl-4'-phosphopantetheine(2−)ChEBI
UniProt Name  Source
S-octanoyl-4'-phosphopantetheineUniProt
Citations