EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:27622 - vanillylmandelate

ChEBI IDCHEBI:27622
ChEBI Namevanillylmandelate
Stars
DefinitionA hydroxy monocarboxylic acid anion that is the conjugate base of vanillylmandelic acid.
Secondary ChEBI IDsCHEBI:1573, CHEBI:20105
Last Modified2 September 2014
DownloadsMolfile
FormulaC9H9O5
Net Charge-1
Average Mass197.166
Monoisotopic Mass197.04555
SMILESCOc1cc(C(O)C(=O)[O-])ccc1O
InChIInChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1
InChIKeyCGQCWMIAEPEHNQ-UHFFFAOYSA-M
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
vanillylmandelate (CHEBI:27622) has functional parent mandelate (CHEBI:25147)
vanillylmandelate (CHEBI:27622) has role human metabolite (CHEBI:77746)
vanillylmandelate (CHEBI:27622) is a hydroxy monocarboxylic acid anion (CHEBI:36059)
vanillylmandelate (CHEBI:27622) is conjugate base of vanillylmandelic acid (CHEBI:20106)
Incoming Relation(s)
vanillylmandelic acid (CHEBI:20106) is conjugate acid of vanillylmandelate (CHEBI:27622)
IUPAC Name 
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
Synonyms  Source
3-Methoxy-4-hydroxymandelateKEGG COMPOUND
vanilmandelateChEBI
Manual XrefsDatabases
C05584KEGG COMPOUND