(Q105203099)

English

3-(2-O-Galloyl-beta-D-glucurono pyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxane-2-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

614.090784624 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₈H₂₂O₁₆

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canonical SMILES

O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C1O

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isomeric SMILES

O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1

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found in taxon

Melaleuca squarrosa

1 reference

stated in

Flavonol glucuronides and C-glucosidic ellagitannins from Melaleuca squarrosa.

Identifiers

InChI

InChI=1S/C28H22O16/c29-11-3-1-9(2-4-11)22-23(19(35)17-13(31)7-12(30)8-16(17)41-22)43-28-25(21(37)20(36)24(44-28)26(38)39)42-27(40)10-5-14(32)18(34)15(33)6-10/h1-8,20-21,24-25,28-34,36-37H,(H,38,39)/t20-,21-,24-,25+,28+/m0/s1

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InChIKey

OYBKGCKIYYHOJN-DTCGYDHASA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

OYBKGCKIYYHOJN-DTCGYDHASA-N

1 reference

(Q105203099)

3-(2-O-Galloyl-beta-D-glucurono pyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one

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Identifiers

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