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CHEBI:68128 - 2-hydroxy-6-[2-(3,4-dihydroxyphenyl-5-methoxy)-2-oxoethyl]benzoic acid

ChEBI IDCHEBI:68128
ChEBI Name2-hydroxy-6-[2-(3,4-dihydroxyphenyl-5-methoxy)-2-oxoethyl]benzoic acid
Stars
DefinitionA monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxy-5-methoxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica.
Last Modified7 April 2017
DownloadsMolfile
FormulaC16H14O7
Net Charge0
Average Mass318.281
Monoisotopic Mass318.07395
SMILESCOc1cc(C(=O)Cc2cccc(O)c2C(=O)O)cc(O)c1O
InChIInChI=1S/C16H14O7/c1-23-13-7-9(6-12(19)15(13)20)11(18)5-8-3-2-4-10(17)14(8)16(21)22/h2-4,6-7,17,19-20H,5H2,1H3,(H,21,22)
InChIKeyRQTLRWYINSEUHU-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Scorzonera judaica (ncbitaxon:895824-1) tuberous root (BTO:0001309) PubMed (21650157) Dried powdered roots
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
2-hydroxy-6-[2-(3,4-dihydroxyphenyl-5-methoxy)-2-oxoethyl]benzoic acid (CHEBI:68128) has role plant metabolite (CHEBI:76924)
2-hydroxy-6-[2-(3,4-dihydroxyphenyl-5-methoxy)-2-oxoethyl]benzoic acid (CHEBI:68128) is a aromatic ketone (CHEBI:76224)
2-hydroxy-6-[2-(3,4-dihydroxyphenyl-5-methoxy)-2-oxoethyl]benzoic acid (CHEBI:68128) is a catechols (CHEBI:33566)
2-hydroxy-6-[2-(3,4-dihydroxyphenyl-5-methoxy)-2-oxoethyl]benzoic acid (CHEBI:68128) is a guaiacols (CHEBI:134251)
2-hydroxy-6-[2-(3,4-dihydroxyphenyl-5-methoxy)-2-oxoethyl]benzoic acid (CHEBI:68128) is a monohydroxybenzoic acid (CHEBI:25389)
IUPAC Name 
2-[2-(3,4-dihydroxy-5-methoxyphenyl)-2-oxoethyl]-6-hydroxybenzoic acid
Registry NumbersSources
Reaxys:21646958Reaxys
Citations