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CHEBI:68832 - 1-deoxypentalenic acid

ChEBI IDCHEBI:68832
ChEBI Name1-deoxypentalenic acid
Stars
DefinitionA tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid.
Last Modified27 June 2014
SubmitterSteve
DownloadsMolfile
FormulaC15H22O2
Net Charge0
Average Mass234.339
Monoisotopic Mass234.16198
SMILES[H][C@@]12CC[C@@H](C)[C@@]13CC(C)(C)C[C@@]3([H])C=C2C(=O)O
InChIInChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m1/s1
InChIKeyDCFDRCCHOOORSB-DSKWVYQCSA-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)
1-deoxypentalenic acid (CHEBI:68832) has functional parent pentalenene (CHEBI:17251)
1-deoxypentalenic acid (CHEBI:68832) has role metabolite (CHEBI:25212)
1-deoxypentalenic acid (CHEBI:68832) is a carbotricyclic compound (CHEBI:38032)
1-deoxypentalenic acid (CHEBI:68832) is a sesquiterpenoid (CHEBI:26658)
1-deoxypentalenic acid (CHEBI:68832) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020)
1-deoxypentalenic acid (CHEBI:68832) is conjugate acid of 1-deoxypentalenate (CHEBI:68650)
Incoming Relation(s)
1-deoxypentalenate (CHEBI:68650) is conjugate base of 1-deoxypentalenic acid (CHEBI:68832)
IUPAC Name 
(1R,3aR,5aS,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
Manual XrefsDatabases
CPD-13618MetaCyc
Registry NumbersSources
Reaxys:22129929Reaxys
Citations