(Q105219605)

English

beta-D-Glucopyranose, cyclic 4-7:6-5-((2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate)

group of stereoisomers with the chemical formula C₄₁H₃₀O₂₇

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

954.0974457 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₁H₃₀O₂₇

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canonical SMILES

O=C(OC1OC2COC(=O)C3=CC(=O)C4(O)OC=5C(O)=C(O)C=C(C(=O)OC2C(OC(=O)C6=CC(O)=C(O)C(O)=C6)C1OC(=O)C7=CC(O)=C(O)C(O)=C7)C5C3C4(O)O)C8=CC(O)=C(O)C(O)=C8

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isomeric SMILES

O=C1OC[C@H]2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]2OC(=O)c2cc(O)c(O)c3c2C2C1=CC(=O)[C@@](O)(O3)C2(O)O

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found in taxon

Cornus officinalis

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stated in

Cornusiin A, a dimeric ellagitannin forming four tautomers, and accompanying new tannins in Cornus officinalis.

stated in

Tannins of cornaceous plants. I. Cornusiins A, B and C, dimeric monomeric and trimeric hydrolyzable tannins from Cornus officinalis, and orientation of valoneoyl group in related tannins

Identifiers

InChI

InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25?,30-,32?,33?,39?,41-/m1/s1

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InChIKey

QFJVFTCFAZSXCY-QTXLKUQUSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QFJVFTCFAZSXCY-QTXLKUQUSA-N

1 reference

(Q105219605)

beta-D-Glucopyranose, cyclic 4-7:6-5-((2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate)

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Identifiers

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