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CHEBI:9499 - tetraneurin E

ChEBI IDCHEBI:9499
ChEBI Nametetraneurin E
Stars
DefinitionA sesquiterpene lactone that is a (3aS,9bS)-3-methylidenedecahydroazuleno[4,5-b]furan-2(3H)-one heterotricyclic ring system with a hydroxymethyl, hydroxy, acetate, and methyl group substituents at positions 6, 6a, 9, and 9a respectively.
Last Modified28 July 2014
DownloadsMolfile
FormulaC17H24O6
Net Charge0
Average Mass324.373
Monoisotopic Mass324.15729
SMILES[H][C@@]12OC(=O)C(=C)[C@]1([H])CC[C@H](CO)[C@]1(O)CC[C@H](OC(C)=O)[C@@]21C
InChIInChI=1S/C17H24O6/c1-9-12-5-4-11(8-18)17(21)7-6-13(22-10(2)19)16(17,3)14(12)23-15(9)20/h11-14,18,21H,1,4-8H2,2-3H3/t11-,12+,13+,14-,16+,17-/m1/s1
InChIKeyCLPRBVIHHFLWQY-SGXNCSQFSA-N
Roles Classification
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)
tetraneurin E (CHEBI:9499) has role metabolite (CHEBI:25212)
tetraneurin E (CHEBI:9499) is a acetate ester (CHEBI:47622)
tetraneurin E (CHEBI:9499) is a organic heterotricyclic compound (CHEBI:26979)
tetraneurin E (CHEBI:9499) is a sesquiterpene lactone (CHEBI:37667)
tetraneurin E (CHEBI:9499) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(3aS,6R,6aR,9S,9aS,9bR)-6a-hydroxy-6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxododecahydroazuleno[4,5-b]furan-9-yl acetate
Synonym  Source
AmbrosanolideKEGG COMPOUND
Manual XrefsDatabases
C09560KEGG COMPOUND
C00003374KNApSAcK
Registry NumbersSources
Reaxys:1352454Reaxys
CAS:25383-30-6KEGG COMPOUND
Citations