CHEBI:66007 - hederacine A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name hederacine A
ChEBI ID CHEBI:66007
Definition An alklaoid isolated from Glechoma hederaceae.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C16H26N2O3
Net Charge 0
Average Mass 294.38920
Monoisotopic Mass 294.19434
InChI InChI=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
InChIKey VESMUQGSQBZLLK-SQWIVPEQSA-N
SMILES [H][C@]12C\C(=C(/C)C(O)=O)[C@](O)(C[C@]3(C)[C@H](N)CC[C@]13C)N2C
Metabolite of Species Details
Glechoma hederacea (NCBI:txid28509) Found in aerial part (BTO:0001658). See: DOI
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.
(via alkaloid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
9176084 ChemSpider
View more database links
Registry Number Type Source
9514523 Reaxys Registry Number Reaxys
Last Modified
19 August 2013
General Comment
2013-08-19 Tetrahedron, 2003 , 59(34), 6403 - 6408.