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CHEBI:186038 - 4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside

ChEBI IDCHEBI:186038
ChEBI Name4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC16H21NO9
Net Charge0
Average Mass371.342
Monoisotopic Mass371.12163
SMILESNc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)CCC(=O)O
InChIInChI=1S/C16H21NO9/c17-12-7(8(19)4-5-11(20)21)2-1-3-9(12)25-16-15(24)14(23)13(22)10(6-18)26-16/h1-3,10,13-16,18,22-24H,4-6,17H2,(H,20,21)/t10-,13-,14+,15-,16-/m1/s1
InChIKeyXEXCWFKGYJFAQK-LMXXTMHSSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid O-glucoside (CHEBI:186038) is a glycoside (CHEBI:24400)
IUPAC Name 
4-[2-amino-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid
Manual XrefsDatabases
HMDB0062374HMDB
9123914ChemSpider
Registry NumbersSources
CAS:156913-43-8ChemIDplus