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CHEBI:70866 - neopentalenolactone D

ChEBI IDCHEBI:70866
ChEBI Nameneopentalenolactone D
Stars
DefinitionA sesquiterpene lactone obtained by regioselective Bayer-Villiger oxidation of 1-deoxy-11-oxopentalenic acid.
Last Modified6 November 2012
SubmitterSteve
DownloadsMolfile
FormulaC15H20O4
Net Charge0
Average Mass264.321
Monoisotopic Mass264.13616
SMILES[H][C@@]12CC(=O)O[C@@H](C)[C@@]13CC(C)(C)C[C@@]3([H])C=C2C(=O)O
InChIInChI=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
InChIKeyZMLAXRVFMBEJIF-GCTGHDABSA-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)
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 Relation(s)
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
Manual XrefsDatabases
CPD-13623MetaCyc
Citations