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CHEBI:48567 - allo-yohimbine

ChEBI IDCHEBI:48567
ChEBI Nameallo-yohimbine
Stars
ASCII Nameallo-yohimbine
Last Modified22 February 2008
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC21H26N2O3
Net Charge0
Average Mass354.450
Monoisotopic Mass354.19434
SMILES[H][C@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])c3nc4ccccc4c3CCN1C2
InChIInChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19-/m1/s1
InChIKeyBLGXFZZNTVWLAY-FJDMERLMSA-N
Roles Classification
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)
allo-yohimbine (CHEBI:48567) is a methyl 17-hydroxy-20ξ-yohimban-16-carboxylate (CHEBI:48565)
IUPAC Name 
methyl 17α-hydroxy-20α-yohimban-16α-carboxylate
Synonyms  Source
AlloyohimbinChemIDplus
alloyohimbineChemIDplus
(16α,17α,20α)-17-hydroxyyohimban-16-carboxylic acid methyl esterChemIDplus
methyl (16α,17α,20α)-17-hydroxyyohimban-16-carboxylateChEBI
Registry NumbersSources
Beilstein:97278Beilstein
CAS:522-94-1ChemIDplus