(Q104971543)

English

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

group of stereoisomers with the chemical formula C₁₆H₁₈O₉

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Statements

group of stereoisomers

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alkyl caffeate ester

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alkyl caffeate ester

354.09508215599993 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₁₆H₁₈O₉

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canonical SMILES

O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1

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isomeric SMILES

O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](O)C1O

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Identifiers

InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14?,16?/m1/s1

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CWVRJTMFETXNAD-AVXJPILUSA-N

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based on heuristic

inferred from InChIKey

UniChem compound ID

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