Ketcher 03231717432D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:16068

> <NAME>
2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid

> <DEFINITION>
The 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid. A metabolite of quercetin, an abundant flavonoid found in edible vegetables, grains and fruits which is used as an ingredient in supplements, beverages, or foods.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:136231; CHEBI:1273; CHEBI:11654; CHEBI:19773

> <SYNONYM>
2PCPGCA; 2-Protocatechuoyl phloroglucinolcarboxylate; 2-(3,4-Dihydroxybenzoyloxy)-4,6-dihydroxybenzoate; 2,4DiOH-6(2,4DiOHBenAcid)BenzAcid

> <IUPAC_NAME>
2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoic acid

> <FORMULA>
C14H10O8

> <MASS>
306.225

> <MONOISOTOPIC_MASS>
306.03757

> <CHARGE>
0

> <SMILES>
C1(=C(C(=CC(=C1)O)O)C(O)=O)OC(C=2C=C(C(=CC2)O)O)=O

> <INCHI>
InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)

> <INCHIKEY>
GRXIELRCPYIEQI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3005017

> <CAS_REGISTRY_NUMBER>
30048-34-1

> <REAXYS_REGISTRY_NUMBER>
3005017

> <CHEMIDPLUS>
30048-34-1

> <KEGG_COMPOUND_ACCESSION>
C04524

> <PUBMED_CITATION>
12105970

$$$$