(Q105286778)

English

[(2R,3R)-8-[(2R,3R,4R)-5,7-dihydroxy-2-(3-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

chemical compound

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type of chemical entity

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subclass of

4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

1 reference

based on heuristic

inferred from SMILES

mass

882.164343488 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₄H₃₄O₂₀

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canonical SMILES

O=C(OC1CC2=C(O)C=C(O)C(=C2OC1C3=CC(O)=C(O)C(O)=C3)C4C=5C(O)=CC(O)=CC5OC(C=6C=CC=C(O)C6)C4OC(=O)C7=CC(O)=C(O)C(O)=C7)C8=CC(O)=C(O)C(O)=C8

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isomeric SMILES

O=C(O[C@@H]1Cc2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4cccc(O)c4)[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1

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found in taxon

Morella esculenta

1 reference

stated in

Tannins and other phenolics from Myrica esculenta bark

Identifiers

InChI

InChI=1S/C44H34O20/c45-19-3-1-2-15(4-19)40-42(64-44(60)18-9-29(54)38(58)30(55)10-18)35(33-23(48)11-20(46)12-31(33)61-40)34-24(49)14-22(47)21-13-32(62-43(59)17-7-27(52)37(57)28(53)8-17)39(63-41(21)34)16-5-25(50)36(56)26(51)6-16/h1-12,14,32,35,39-40,42,45-58H,13H2/t32-,35-,39-,40-,42-/m1/s1

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InChIKey

VIEACIFZWICDRE-WZPNJOEPSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

VIEACIFZWICDRE-WZPNJOEPSA-N

(Q105286778)

[(2R,3R)-8-[(2R,3R,4R)-5,7-dihydroxy-2-(3-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

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