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CHEBI:168513 - Benzoyl glucuronide (Benzoic acid)

ChEBI IDCHEBI:168513
ChEBI NameBenzoyl glucuronide (Benzoic acid)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC13H14O8
Net Charge0
Average Mass298.247
Monoisotopic Mass298.06887
SMILESO=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1
InChIKeyNLOPFVNXNMEEDI-UNLLLRGISA-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)
Benzoyl glucuronide (Benzoic acid) (CHEBI:168513) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2S,3S,4S,5R,6S)-6-benzoyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Manual XrefsDatabases
103031ChemSpider
HMDB0010324HMDB
Registry NumbersSources
CAS:19237-53-7ChemIDplus