1-deoxypentalenic acid (CHEBI:68832)

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ChEBI Name	1-deoxypentalenic acid

ChEBI ID	CHEBI:68832

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

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

InChIKey

DCFDRCCHOOORSB-DSKWVYQCSA-N

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.

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)

IUPAC Name

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

Registry Number	Type	Source
22129929	Reaxys Registry Number	Reaxys

Citation	Type	Source
21081950	PubMed citation	Europe PMC

Last Modified

27 June 2014