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CHEBI:2625 - amataine

ChEBI IDCHEBI:2625
ChEBI Nameamataine
Stars
DefinitionA polycyclic indole alkaloid that is obtained from the root bark of Voacanga africana.
Last Modified6 March 2015
DownloadsMolfile
FormulaC43H48N4O6
Net Charge0
Average Mass716.879
Monoisotopic Mass716.35739
SMILES[H][C@@]12C[C@]34CN5c6c(OC)cccc6[C@@]6(CCN7CC[C@]8([H])OCC[C@]8(C1)[C@]76[H])[C@@]52O[C@@]3([H])N1CC[C@]23C(=C(C(=O)OC)C[C@@]5(CCO[C@]54[H])[C@]12[H])Nc1ccccc13
InChIInChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1
InChIKeyRZBFPDQKWUWUCK-SFUBKHQQSA-N
Species of MetaboliteComponentSourceComments
Voacanga africana (ncbitaxon:141630) root (BTO:0001188) PubMed (25052206)
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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)
amataine (CHEBI:2625) has role plant metabolite (CHEBI:76924)
amataine (CHEBI:2625) is a aromatic ether (CHEBI:35618)
amataine (CHEBI:2625) is a bridged compound (CHEBI:35990)
amataine (CHEBI:2625) is a indole alkaloid (CHEBI:38958)
amataine (CHEBI:2625) is a methyl ester (CHEBI:25248)
amataine (CHEBI:2625) is a organic heteropolycyclic compound (CHEBI:38166)
amataine (CHEBI:2625) is a spiro compound (CHEBI:33599)
IUPAC Name 
methyl ent-6β,21;8β,2';6'β,21'-triepoxy-17'-methoxy-2,3-didehydro-(7αC4'',3'β)-3',4''-dihydro-2'H-spiro[aspidospermidine-7,5''-pyrido[1',2',3':1,2,3]aspidospermidine]-3-carboxylate
Synonyms  Source
AmataineKEGG COMPOUND
SubssesilineKEGG COMPOUND
GrandifolineChemIDplus
Manual XrefsDatabases
C08433KEGG COMPOUND
C00001684KNApSAcK
Registry NumbersSources
Reaxys:1070890Reaxys
CAS:31148-60-4KEGG COMPOUND
CAS:31148-60-4ChemIDplus
Citations