neopentalenolactone D (CHEBI:70866)

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ChEBI Name	neopentalenolactone D

ChEBI ID	CHEBI:70866

Definition	A sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid.

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

Supplier Information

Download	Molfile XML SDF

Formula

C15H20O4

Net Charge

Average Mass

264.31690

Monoisotopic Mass

264.13616

InChI

InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/t8-,9+,11-,15+/m0/s1

InChIKey

ZMLAXRVFMBEJIF-GCTGHDABSA-N

SMILES

[H][C@@]12CC(C)(C)C[C@@]11[C@H](C)OC(=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	neopentalenolactone D (CHEBI:70866) has role metabolite (CHEBI:25212) neopentalenolactone D (CHEBI:70866) is a monocarboxylic acid (CHEBI:25384) neopentalenolactone D (CHEBI:70866) is a organic heterotricyclic compound (CHEBI:26979) neopentalenolactone D (CHEBI:70866) is a sesquiterpene lactone (CHEBI:37667) neopentalenolactone D (CHEBI:70866) is conjugate acid of neopentalenolactone D(1−) (CHEBI:70859)

Incoming	neopentalenolactone D(1−) (CHEBI:70859) is conjugate base of neopentalenolactone D (CHEBI:70866)

IUPAC Name

(1S,4aR,6aS,9aR)-1,8,8-trimethyl-3-oxo-4,4a,6a,7,8,9-hexahydro-3H-pentaleno[6a,1-c]pyran-5-carboxylic acid

Last Modified

06 November 2012