(Q105232561)

English

(1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-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-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-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(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1O

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isomeric SMILES

O=C(O)CC(=O)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O

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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(24)30-12-7-19(29,18(27)28)8-13(17(12)26)31-16(25)6-14(22)23/h1-5,12-13,17,20-21,26,29H,6-8H2,(H,22,23)(H,27,28)/b4-2+/t12-,13-,17+,19-/m1/s1

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InChIKey

RAENWJBLJWGEGB-PPKOQHCHSA-N

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2 references

26 December 2021

matched by identifier from

InChIKey

RAENWJBLJWGEGB-PPKOQHCHSA-N

1 reference

(Q105232561)

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

Statements

Identifiers

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