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CHEBI:168243 - Valproic acid glucuronide

ChEBI IDCHEBI:168243
ChEBI NameValproic acid glucuronide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H24O8
Net Charge0
Average Mass320.338
Monoisotopic Mass320.14712
SMILESCCCC(CCC)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)/t8-,9-,10+,11-,14-/m0/s1
InChIKeyXXKSYIHWRBBHIC-JVWRJRKNSA-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)
Valproic acid glucuronide (CHEBI:168243) is a glucosiduronic acid (CHEBI:24302)
IUPAC Name 
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-propylpentanoyloxy)oxane-2-carboxylic acid
Manual XrefsDatabases
79488ChemSpider
HMDB0000901HMDB
Registry NumbersSources
CAS:60113-83-9ChemIDplus