EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:169870 - Diphenhydramine N-glucuronide

ChEBI IDCHEBI:169870
ChEBI NameDiphenhydramine N-glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H29NO7
Net Charge0
Average Mass431.485
Monoisotopic Mass431.19440
SMILESC[N+](C)(CCOC(c1ccccc1)c1ccccc1)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3/t17-,18-,19+,21-,22+/m0/s1
InChIKeyOAIGZXXQYIJBLR-WJJPVSRMSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Diphenhydramine N-glucuronide (CHEBI:169870) is a N-glycosyl compound (CHEBI:21731)
IUPAC Name 
(2S,3S,4S,5R,6R)-6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate
Manual XrefsDatabases
155310ChemSpider
Registry NumbersSources
CAS:137908-78-2ChemIDplus