(Q105217531)

English

(1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

alkyl caffeate ester

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mass

440.09547608 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

(1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₉H₂₀O₁₂

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canonical SMILES

O=C(O)CC(=O)OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2

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isomeric SMILES

O=C(O)CC(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1

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found in taxon

Solanum incanum

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stated in

New 5-O-caffeoylquinic acid derivatives in fruit of the wild eggplant relative Solanum viarum.

Solanum melongena

1 reference

stated in

New 5-O-caffeoylquinic acid derivatives in fruit of the wild eggplant relative Solanum viarum.

Identifiers

InChI

InChI=1S/C19H20O12/c20-10-3-1-9(5-11(10)21)2-4-15(25)31-17-12(22)7-19(29,18(27)28)8-13(17)30-16(26)6-14(23)24/h1-5,12-13,17,20-22,29H,6-8H2,(H,23,24)(H,27,28)/b4-2+/t12-,13-,17-,19+/m1/s1

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InChIKey

QANFMVGDQHBVKF-XEYNGXAISA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QANFMVGDQHBVKF-XEYNGXAISA-N

1 reference

(Q105217531)

(1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid

Statements

Identifiers

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