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CHEBI:68665 - pentalenic acid

ChEBI IDCHEBI:68665
ChEBI Namepentalenic acid
Stars
DefinitionA tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group.
Last Modified9 October 2012
SubmitterSteve
DownloadsMolfile
FormulaC15H22O3
Net Charge0
Average Mass250.338
Monoisotopic Mass250.15689
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)/t8-,10+,11-,12-,15+/m1/s1
InChIKeyWBLTVUMJMJIOGQ-YCGCYHNXSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
pentalenic acid (CHEBI:68665) has functional parent pentalenene (CHEBI:17251)
pentalenic acid (CHEBI:68665) has role metabolite (CHEBI:25212)
pentalenic acid (CHEBI:68665) is a 5-hydroxy monocarboxylic acid (CHEBI:37125)
pentalenic acid (CHEBI:68665) is a carbotricyclic compound (CHEBI:38032)
pentalenic acid (CHEBI:68665) is a sesquiterpenoid (CHEBI:26658)
pentalenic acid (CHEBI:68665) is conjugate acid of pentalenate (CHEBI:68649)
Incoming Relation(s)
pentalenate (CHEBI:68649) is conjugate base of pentalenic acid (CHEBI:68665)
Manual XrefsDatabases
CPDMETA-13643MetaCyc
Registry NumbersSources
Reaxys:5340920Reaxys
Citations