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CHEBI:208254 - Preubetain E

ChEBI IDCHEBI:208254
ChEBI NamePreubetain E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC18H27NO3
Net Charge0
Average Mass305.418
Monoisotopic Mass305.19909
SMILESCN1[C@H](CCCCCC(=O)O)C[C@H](O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C18H27NO3/c1-19-15(10-6-3-7-11-18(21)22)13-17(20)16(19)12-14-8-4-2-5-9-14/h2,4-5,8-9,15-17,20H,3,6-7,10-13H2,1H3,(H,21,22)/t15-,16+,17+/m1/s1
InChIKeyOPWWWRSNMOKTDE-IKGGRYGDSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (30350993)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Preubetain E (CHEBI:208254) is a medium-chain fatty acid (CHEBI:59554)
IUPAC Name 
6-[(2R,4S,5S)-5-benzyl-4-hydroxy-1-methylpyrrolidin-2-yl]hexanoic acid
Manual XrefsDatabases
71048906ChemSpider