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CHEBI:16408 - vomilenine

ChEBI IDCHEBI:16408
ChEBI Namevomilenine
Stars
DefinitionAn indole alkaloid that is vinorine bearing a hydroxy substituent at position 21.
Secondary ChEBI IDsCHEBI:10021, CHEBI:15317, CHEBI:27312
Last Modified2 September 2015
DownloadsMolfile
FormulaC21H22N2O3
Net Charge0
Average Mass350.418
Monoisotopic Mass350.16304
SMILES[H][C@@]12C[C@@]3([H])C4=Nc5ccccc5[C@]45C[C@@H](C1[C@H]5OC(C)=O)N3[C@H](O)/C2=C/C
InChIInChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,19+,20+,21+/m0/s1
InChIKeyBERYBAUEDCRDKM-FDHUPVAHSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
vomilenine (CHEBI:16408) has functional parent vinorine (CHEBI:16791)
vomilenine (CHEBI:16408) is a hemiaminal (CHEBI:73080)
vomilenine (CHEBI:16408) is a indole alkaloid (CHEBI:38958)
Incoming Relation(s)
(20S)-19,20-dihydrovomilenine (CHEBI:230482) has functional parent vomilenine (CHEBI:16408)
1,2-dihydrovomilenine (CHEBI:17372) has functional parent vomilenine (CHEBI:16408)
raucaffricine (CHEBI:17400) has functional parent vomilenine (CHEBI:16408)
IUPAC Name 
21α-hydroxy-22-norajmala-1,19-dien-17α-yl acetate
Synonym  Source
VomilenineKEGG COMPOUND
UniProt Name  Source
vomilenineUniProt
Manual XrefsDatabases
C01761KEGG COMPOUND
C01761KEGG COMPOUND
US2007212745Patent
C00024338KNApSAcK
C00024322KNApSAcK
Registry NumbersSources
Reaxys:53093Reaxys
Reaxys:6985044Reaxys
Reaxys:9588723Reaxys
CAS:6880-50-8KEGG COMPOUND
Citations