1-deoxy-11-oxopentalenic acid (CHEBI:70797)

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ChEBI Name	1-deoxy-11-oxopentalenic acid

ChEBI ID	CHEBI:70797

Definition	A tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C15H20O3

Net Charge

Average Mass

248.31750

Monoisotopic Mass

248.14124

InChI

InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9-,11+,15-/m1/s1

InChIKey

QNHNMKVZFMGGJB-LIEMUPCESA-N

SMILES

[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)C(=O)C[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.

ChEBI Ontology
Outgoing	1-deoxy-11-oxopentalenic acid (CHEBI:70797) has functional parent pentalenene (CHEBI:17251) 1-deoxy-11-oxopentalenic acid (CHEBI:70797) has role metabolite (CHEBI:25212) 1-deoxy-11-oxopentalenic acid (CHEBI:70797) is a α,β-unsaturated monocarboxylic acid (CHEBI:79020) 1-deoxy-11-oxopentalenic acid (CHEBI:70797) is a 5-oxo monocarboxylic acid (CHEBI:35952) 1-deoxy-11-oxopentalenic acid (CHEBI:70797) is a carbotricyclic compound (CHEBI:38032) 1-deoxy-11-oxopentalenic acid (CHEBI:70797) is a sesquiterpenoid (CHEBI:26658) 1-deoxy-11-oxopentalenic acid (CHEBI:70797) is conjugate acid of 1-deoxy-11-oxopentalenate (CHEBI:70780)

Incoming	1-deoxy-11-oxopentalenate (CHEBI:70780) is conjugate base of 1-deoxy-11-oxopentalenic acid (CHEBI:70797)

IUPAC Name

(1S,3aR,5aS,8aR)-1,7,7-trimethyl-2-oxo-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid

Synonym	Source
1-deoxy-11-ketopentalenic acid	ChEBI

Citation	Type	Source
16704250	PubMed citation	Europe PMC

Last Modified

27 June 2014