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CHEBI:66007 - hederacine A

ChEBI IDCHEBI:66007
ChEBI Namehederacine A
Stars
DefinitionAn alklaoid isolated from Glechoma hederaceae.
Last Modified19 August 2013
DownloadsMolfile
FormulaC16H26N2O3
Net Charge0
Average Mass294.395
Monoisotopic Mass294.19434
SMILES[H][C@]12C/C(=C(\C)C(=O)O)[C@](O)(C[C@]3(C)[C@H](N)CC[C@@]31C)N2C
InChIInChI=1S/C16H26N2O3/c1-9(13(19)20)10-7-12-14(2)6-5-11(17)15(14,3)8-16(10,21)18(12)4/h11-12,21H,5-8,17H2,1-4H3,(H,19,20)/b10-9-/t11-,12+,14-,15-,16-/m1/s1
InChIKeyVESMUQGSQBZLLK-SQWIVPEQSA-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 A (CHEBI:66007) has role metabolite (CHEBI:25212)
hederacine A (CHEBI:66007) is a alkaloid (CHEBI:22315)
hederacine A (CHEBI:66007) is a monocarboxylic acid (CHEBI:25384)
hederacine A (CHEBI:66007) is a tertiary alcohol (CHEBI:26878)
IUPAC Name 
(2Z)-2-[(1R,3aS,4S,7R,8aS)-1-amino-7-hydroxy-3a,8a,9-trimethyloctahydro-4,7-epiminoazulen-6(1H)-ylidene]propanoic acid
Manual XrefsDatabases
9176084ChemSpider
Registry NumbersSources
Reaxys:9514523Reaxys