(Q115951726)

English

D-Glucose, 3-(3,4,5-trihydroxybenzoate), cyclic 4-->1:6-->2-ester with (1S)-1-(6-carboxy-2,3,4-trihydroxyphenyl)-4,6,7,8-tetrahydroxydibenzo[b,e][1,4]dioxin-2-carboxylic acid

group of stereoisomers with the chemical formula C₃₃H₂₄O₂₁

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Statements

instance of

group of stereoisomers

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subclass of

chemical compound

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mass

756.081007788 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₂₄O₂₁

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canonical SMILES

O=CC(O)C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C=3C=C(O)C(O)=C(O)C3C4=C5OC6=CC(O)=C(O)C(O)=C6OC5=C(O)C=C4C(=O)OCC2O

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found in taxon

clove

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stated in

Syzyginins A and B, two ellagitannins from Syzygium aromaticum

Identifiers

InChI

InChI=1S/C33H24O21/c34-6-16(40)27(53-31(47)8-1-11(35)21(42)12(36)2-8)28-17(41)7-50-32(48)10-4-15(39)26-30(51-18-5-14(38)23(44)25(46)29(18)52-26)20(10)19-9(33(49)54-28)3-13(37)22(43)24(19)45/h1-6,16-17,27-28,35-46H,7H2

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InChIKey

ZIWUSEBLXCYTOC-UHFFFAOYSA-N

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2 references

2 January 2023

inferred from InChIKey

matched by identifier from

InChIKey

ZIWUSEBLXCYTOC-UHFFFAOYSA-N

DSSTox substance ID

DTXSID301099176

1 reference

matched by identifier from

InChIKey

ZIWUSEBLXCYTOC-UHFFFAOYSA-N

KNApSAcK ID

C00057992

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

InChIKey

ZIWUSEBLXCYTOC-UHFFFAOYSA-N

(Q115951726)

D-Glucose, 3-(3,4,5-trihydroxybenzoate), cyclic 4-->1:6-->2-ester with (1S)-1-(6-carboxy-2,3,4-trihydroxyphenyl)-4,6,7,8-tetrahydroxydibenzo[b,e][1,4]dioxin-2-carboxylic acid

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