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CHEBI:208277 - Preubetain I

Default Structure
ChEBI IDCHEBI:208277
ChEBI NamePreubetain I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H35NO2
Net Charge0
Average Mass333.516
Monoisotopic Mass333.26678
SMILESCC[C@@H](O)CCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C
InChIInChI=1S/C21H35NO2/c1-3-19(23)14-10-5-4-9-13-18-16-21(24)20(22(18)2)15-17-11-7-6-8-12-17/h6-8,11-12,18-21,23-24H,3-5,9-10,13-16H2,1-2H3/t18-,19-,20+,21+/m1/s1
InChIKeyCJSSSEJSBABUJE-CGXNFDGLSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (30350993)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Preubetain I (CHEBI:208277) is a aralkylamine (CHEBI:18000)
IUPAC Name 
(2S,3S,5R)-2-benzyl-5-[(7R)-7-hydroxynonyl]-1-methylpyrrolidin-3-ol
Manual XrefsDatabases
71048910ChemSpider