(Q105002075)

English

beta-D-Glucopyranose 1,3,4-tris(3,4,5-trihydroxybenzoate)6-(3,4-dihydroxy-trans-cinnamate)

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

alkyl caffeate ester

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mass

798.12795798 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2R,3R,4R,5R,6S)-2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₆H₃₀O₂₁

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canonical SMILES

O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)C=CC5=CC=C(O)C(O)=C5

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isomeric SMILES

O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1

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found in taxon

Balanophora japonica

1 reference

stated in

Caffeoyl, coumaroyl, galloyl, and hexahydroxydiphenoyl glucoses from Balanophora japonica.

Identifiers

InChI

InChI=1S/C36H30O21/c37-17-3-1-13(5-18(17)38)2-4-26(45)53-12-25-31(55-33(50)14-6-19(39)27(46)20(40)7-14)32(56-34(51)15-8-21(41)28(47)22(42)9-15)30(49)36(54-25)57-35(52)16-10-23(43)29(48)24(44)11-16/h1-11,25,30-32,36-44,46-49H,12H2/b4-2+/t25-,30-,31-,32-,36+/m1/s1

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InChIKey

FUVDIBXEXWCWKY-RDAUDDROSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

FUVDIBXEXWCWKY-RDAUDDROSA-N

1 reference

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