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CHEBI:186991 - 5-hydroxy saxagliptin

ChEBI IDCHEBI:186991
ChEBI Name5-hydroxy saxagliptin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H25N3O3
Net Charge0
Average Mass331.416
Monoisotopic Mass331.18959
SMILES[H][C@]12C[C@@H](C#N)N(C(=O)[C@@H](N)C34CC5CC(O)(CC(O)(C5)C3)C4)[C@@]1([H])C2
InChIInChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
InChIKeyGAWUJFVQGSLSSZ-SZRCHTAPSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
5-hydroxy saxagliptin (CHEBI:186991) is a amino acid amide (CHEBI:22475)
IUPAC Name 
(1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
Manual XrefsDatabases
29790235ChemSpider
Registry NumbersSources
CAS:841302-24-7ChemIDplus