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CHEBI:208271 - Preubetain H

Default Structure
ChEBI IDCHEBI:208271
ChEBI NamePreubetain H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H35NO2
Net Charge0
Average Mass333.516
Monoisotopic Mass333.26678
SMILESC[C@@H](O)CCCCCCC[C@@H]1C[C@H](O)[C@H](Cc2ccccc2)N1C
InChIInChI=1S/C21H35NO2/c1-17(23)11-7-4-3-5-10-14-19-16-21(24)20(22(19)2)15-18-12-8-6-9-13-18/h6,8-9,12-13,17,19-21,23-24H,3-5,7,10-11,14-16H2,1-2H3/t17-,19-,20+,21+/m1/s1
InChIKeyRSAHLKSYUJIVEC-PBASOCQRSA-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 H (CHEBI:208271) is a aralkylamine (CHEBI:18000)
IUPAC Name 
(2S,3S,5R)-2-benzyl-5-[(8R)-8-hydroxynonyl]-1-methylpyrrolidin-3-ol
Manual XrefsDatabases
71048909ChemSpider