EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:20106 - vanillylmandelic acid

ChEBI IDCHEBI:20106
ChEBI Namevanillylmandelic acid
Stars
DefinitionAn aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid.
Last Modified23 October 2015
DownloadsMolfile
FormulaC9H10O5
Net Charge0
Average Mass198.174
Monoisotopic Mass198.05282
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)
InChIKeyCGQCWMIAEPEHNQ-UHFFFAOYSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
vanillylmandelic acid (CHEBI:20106) has functional parent mandelic acid (CHEBI:35825)
vanillylmandelic acid (CHEBI:20106) has role human metabolite (CHEBI:77746)
vanillylmandelic acid (CHEBI:20106) is a 2-hydroxy monocarboxylic acid (CHEBI:49302)
vanillylmandelic acid (CHEBI:20106) is a aromatic ether (CHEBI:35618)
vanillylmandelic acid (CHEBI:20106) is a phenols (CHEBI:33853)
vanillylmandelic acid (CHEBI:20106) is conjugate acid of vanillylmandelate (CHEBI:27622)
Incoming Relation(s)
vanillylmandelate (CHEBI:27622) is conjugate base of vanillylmandelic acid (CHEBI:20106)
IUPAC Name 
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
Synonyms  Source
3-methoxy-4-hydroxymandelic acidChEBI
hydroxy(4-hydroxy-3-methoxyphenyl)acetic acidIUPAC
Vanillylmandelic acidKEGG COMPOUND
Vanilmandelic acidChemIDplus
Manual XrefsDatabases
C05584KEGG COMPOUND
HMDB0000291HMDB
VANILLYL_MANDELATEMetaCyc
Vanillylmandelic_acidWikipedia
Registry NumbersSources
Reaxys:2213227Reaxys
CAS:55-10-7KEGG COMPOUND
CAS:55-10-7ChemIDplus
Citations