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CHEBI:66008 - hederacine B

ChEBI IDCHEBI:66008
ChEBI Namehederacine B
Stars
DefinitionAn alkaloid isolated from Glechoma hederaceae.
Last Modified19 August 2013
DownloadsMolfile
FormulaC16H24N2O2
Net Charge0
Average Mass276.380
Monoisotopic Mass276.18378
SMILES[H][C@]12CC3=C(C)C(=O)O[C@@]3(C[C@]3(C)[C@H](N)CC[C@@]31C)N2C
InChIInChI=1S/C16H24N2O2/c1-9-10-7-12-14(2)6-5-11(17)15(14,3)8-16(10,18(12)4)20-13(9)19/h11-12H,5-8,17H2,1-4H3/t11-,12+,14-,15-,16-/m1/s1
InChIKeyBVSWLVMJRQRUFY-UDUPFKKZSA-N
Species of MetaboliteComponentSourceComments
Glechoma hederacea (ncbitaxon:28509) aerial part (BTO:0001658) DOI (10.1016/S0040-4020(03)01093-7)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
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)
hederacine B (CHEBI:66008) has role metabolite (CHEBI:25212)
hederacine B (CHEBI:66008) is a alkaloid (CHEBI:22315)
hederacine B (CHEBI:66008) is a monocarboxylic acid (CHEBI:25384)
hederacine B (CHEBI:66008) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(5S,5aS,8R,8aS,9aR)-8-amino-3,5a,8a,10-tetramethyl-4,5,5a,6,7,8,8a,9-octahydro-2H-5,9a-epiminoazuleno[5,6-b]furan-2-one
Registry NumbersSources
Reaxys:9508098Reaxys