CHEBI:68832 - 1-deoxypentalenic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 1-deoxypentalenic acid
Definition A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C15H22O2
Net Charge 0
Average Mass 234.33400
Monoisotopic Mass 234.16198
InChI InChI=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
SMILES [H][C@@]12CC(C)(C)C[C@@]11[C@H](C)CC[C@@]1([H])C(=C2)C(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 α,β-unsaturated monocarboxylic acid (CHEBI:79020)
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 conjugate acid of 1-deoxypentalenate (CHEBI:68650)
Incoming 1-deoxypentalenate (CHEBI:68650) is conjugate base of 1-deoxypentalenic acid (CHEBI:68832)
(1R,3aR,5aS,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid
Manual Xref Database
CPD-13618 MetaCyc
View more database links
Registry Number Type Source
22129929 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21081950 PubMed citation Europe PMC
Last Modified
27 June 2014