(Q104946440)

English

3,4-Dihydroxybenzoic acid [(1aS)-6alpha-hydroxy-2alpha-(beta-D-glucopyranosyloxy)-1a,1balpha,2,5aalpha,6,6abeta-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran]-1abeta-ylmethyl ester

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

[5-Hydroxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3,4-dihydroxybenzoate

1 reference

based on heuristic

inferred from SMILES

mass

498.137340892 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₂H₂₆O₁₃

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canonical SMILES

O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C5=CC=C(O)C(O)=C5

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isomeric SMILES

O=C(OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12)c1ccc(O)c(O)c1

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found in taxon

Veronica cymbalaria

1 reference

stated in

Iridoid glucosides from Plantago cornuti, Plantago major and Veronica cymbalaria

Identifiers

InChI

InChI=1S/C22H26O13/c23-6-12-15(27)16(28)17(29)21(33-12)34-20-13-9(3-4-31-20)14(26)18-22(13,35-18)7-32-19(30)8-1-2-10(24)11(25)5-8/h1-5,9,12-18,20-21,23-29H,6-7H2/t9-,12-,13-,14+,15-,16+,17-,18+,20+,21+,22-/m1/s1

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InChIKey

BVBJSLWZAPVJKX-RTFRMLQUSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

BVBJSLWZAPVJKX-RTFRMLQUSA-N

1 reference

(Q104946440)

3,4-Dihydroxybenzoic acid [(1aS)-6alpha-hydroxy-2alpha-(beta-D-glucopyranosyloxy)-1a,1balpha,2,5aalpha,6,6abeta-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran]-1abeta-ylmethyl ester

Statements

Identifiers

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