(Q105175899)

English

(1S)-1alpha,4alpha,5beta-Trihydroxy-3alpha-(3,4-dihydroxycinnamoyloxy)cyclohexanecarboxylic acid methyl ester

chemical compound

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instance of

type of chemical entity

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subclass of

(E)-3-(3,4-Dihydroxyphenyl)acrylic acid (1R,2R,3R)-2,3,5-trihydroxy-5-(methoxycarbonyl)cyclohexyl ester

1 reference

based on heuristic

inferred from SMILES

(Z)-3-(3,4-Dihydroxyphenyl)acrylic acid (1R,2R,3R)-2,3,5-trihydroxy-5-(methoxycarbonyl)cyclohexyl ester

1 reference

based on heuristic

inferred from SMILES

Methyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

368.11073222 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

methyl (1S,3R,4R,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

Neochlorogenic acid methyl ester

1 reference

1 reference

1 reference

(1R)-1alpha,3alpha,4alpha-Trihydroxy-5beta-(3,4-dihydroxycinnamoyloxy)cyclohexanecarboxylic acid methyl ester

1 reference

based on heuristic

inferred from InChI

methyl (1S,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₁₇H₂₀O₉

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canonical SMILES

O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2

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isomeric SMILES

COC(=O)[C@]1(O)C[C@H](O)[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1

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found in taxon

Lonicera bournei

1 reference

stated in

Studies on the hepatocyte protective activity and the structure-activity relationships of quinic acid and caffeic acid derivatives from the flower buds of Lonicera bournei

Viburnum cylindricum

1 reference

stated in

Phenolic Compounds fromViburnum cylindricum

Identifiers

InChI

InChI=1S/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15+,17-/m0/s1

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InChIKey

MZNIJRAPCCELQX-BERKPTQBSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

(Q105175899)

(1S)-1alpha,4alpha,5beta-Trihydroxy-3alpha-(3,4-dihydroxycinnamoyloxy)cyclohexanecarboxylic acid methyl ester

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