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CHEBI:82591 - 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide

ChEBI IDCHEBI:82591
ChEBI Name4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide
Stars
DownloadsMolfile
FormulaC16H23N3O8
Net Charge0
Average Mass385.373
Monoisotopic Mass385.14851
SMILESCN(CCCC(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1)N=O
InChIInChI=1S/C16H23N3O8/c1-19(18-25)7-3-5-10(9-4-2-6-17-8-9)26-16-13(22)11(20)12(21)14(27-16)15(23)24/h2,4,6,8,10-14,16,20-22H,3,5,7H2,1H3,(H,23,24)/t10?,11-,12-,13+,14-,16+/m0/s1
InChIKeyKNPUXTWHFSLCDT-BBYIEOQPSA-N
ChEBI Ontology
Outgoing Relation(s)
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide (CHEBI:82591) is a glucosiduronic acid (CHEBI:24302)
Synonym  Source
NNAL-O-glucuronideKEGG COMPOUND
Manual XrefsDatabases
C19605KEGG COMPOUND
HMDB0060383HMDB
Registry NumbersSources
CAS:131119-04-5KEGG COMPOUND