EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:88690 - 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide

ChEBI IDCHEBI:88690
ChEBI Name4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide
Stars
Last Modified28 April 2020
DownloadsMolfile
FormulaC17H22O11
Net Charge0
Average Mass402.352
Monoisotopic Mass402.11621
SMILESO=C(CCC(O)Cc1ccc(O)c(O)c1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H22O11/c18-8(5-7-1-3-9(19)10(20)6-7)2-4-11(21)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-20,22-24H,2,4-5H2,(H,25,26)/t8?,12-,13-,14+,15-,17+/m0/s1
InChIKeyFZTBEBWSWJPSHQ-AHLSELSJSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (22827565)
ChEBI Ontology
Outgoing Relation(s)
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide (CHEBI:88690) is a O-acyl carbohydrate (CHEBI:52782)
4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-O-glucuronide (CHEBI:88690) is a fatty acid derivative (CHEBI:61697)
Synonym  Source
(2S,3S,4S,5R,6S)-6-{[5-(3,4-dihydroxyphenyl)-4-hydroxypentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidHMDB
Manual XrefsDatabases
HMDB0059971HMDB
Citations