(Q104936352)

English

Benzoic acid, 3,4,5-trihydroxy-, [(2R,3S,4S,4aR,10bS)-2,3,4,4a,6,10b-hexahydro-3,4,8,9,10-pentahydroxy-6-oxopyrano[3,2-c][2]benzopyran-2-yl]methyl ester

group of stereoisomers with the chemical formula C₂₀H₁₈O₁₃

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

466.074740636 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₀H₁₈O₁₃

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canonical SMILES

O=C(OCC1OC2C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1O)C4=CC(O)=C(O)C(O)=C4

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found in taxon

Lotus japonicus

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stated in

Gallic acid esters of bergenin and norbergenin from Mallotus japonicus

stated in

Bergenin derivatives from Mallotus japonicus

Identifiers

InChI

InChI=1S/C20H18O13/c21-7-1-5(2-8(22)12(7)24)19(29)31-4-10-14(26)16(28)18-17(32-10)11-6(20(30)33-18)3-9(23)13(25)15(11)27/h1-3,10,14,16-18,21-28H,4H2

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InChIKey

BIBHMTRKBIBNBI-UHFFFAOYSA-N

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CAS Registry Number

82958-46-1

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stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

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17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BIBHMTRKBIBNBI-UHFFFAOYSA-N

DSSTox substance ID

DTXSID701100171

1 reference

matched by identifier from

InChIKey

BIBHMTRKBIBNBI-UHFFFAOYSA-N

(Q104936352)

Benzoic acid, 3,4,5-trihydroxy-, [(2R,3S,4S,4aR,10bS)-2,3,4,4a,6,10b-hexahydro-3,4,8,9,10-pentahydroxy-6-oxopyrano[3,2-c][2]benzopyran-2-yl]methyl ester

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