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CHEBI:68649 - pentalenate

ChEBI IDCHEBI:68649
ChEBI Namepentalenate
Stars
DefinitionA hydroxy monocarboxylic acid anion that is the conjugate base of pentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified9 October 2012
SubmitterKAX
DownloadsMolfile
FormulaC15H21O3
Net Charge-1
Average Mass249.330
Monoisotopic Mass249.14962
SMILES[H][C@@]12CC[C@@H](C)[C@@]13CC(C)(C)[C@H](O)[C@@]3([H])C=C2C(=O)[O-]
InChIInChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/t8-,10+,11-,12-,15+/m1/s1
InChIKeyWBLTVUMJMJIOGQ-YCGCYHNXSA-M
ChEBI Ontology
Outgoing Relation(s)
pentalenate (CHEBI:68649) is a hydroxy monocarboxylic acid anion (CHEBI:36059)
pentalenate (CHEBI:68649) is conjugate base of pentalenic acid (CHEBI:68665)
Incoming Relation(s)
pentalenic acid (CHEBI:68665) is conjugate acid of pentalenate (CHEBI:68649)
IUPAC Name 
(1R,3aR,5aS,6R,8aS)-6-hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate
UniProt Name  Source
pentalenateUniProt
Manual XrefsDatabases
CPDMETA-13643MetaCyc
Citations