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Chlorogenic acid methyl ester

  • Formula: C17H20O9

  • Molecular weight: 368.30

  • Smiles: COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O

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Chlorogenic acid methyl ester

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
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Names

  • Mycotoxin name: Chlorogenic acid methyl ester

  • First synonym: Methyl chlorogenate

  • Synonyms: Methyl chlorogenate,3-O-Caffeoylquinic acid methyl ester,123483-19-2,Chlorogenic acid methyl ester,UNII-E6GC3KV7JK,E6GC3KV7JK,CHEMBL416955,methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate,Methyl 5-o-caffeoylquinate,Chlorogenic acid, methyl ester,methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylate,Methyl Chlorogenic Acid,Chlorogenic methyl ester,MZNIJRAPCCELQX-AWOKGZDASA-,CHEBI:145094,HY-N4168,ZINC6482465,BDBM50343049,NSC741645,AKOS037514511,MCULE-6384786021,NSC-741645,Cyclohexanecarboxylic acid, 3-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-,Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-,Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,4,5-trihydroxy-, methyl ester, (1S-(1alpha,3beta,4alpha,5alpha))-,CS-0032297,Q27276938,(1S)-1,3beta,4beta-Trihydroxy-5alpha-[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy]cyclohexane-1alpha-carboxylic acid methyl ester,(1S,3R,4R,5R)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid methyl ester,Cyclohexanecarboxylic acid, 3-(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl-Oxy-1,4,5-trihydroxy-, methyl ester, (1S,3R,4R,5R)-,NCGC00380274-01!methyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate

Identifiers / External links

Structure

  • Smiles: COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O

  • Isomeric smiles: COC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O

  • 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+/m1/s1

  • Inchikey: MZNIJRAPCCELQX-AWOKGZDASA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C17H20O9

  • Molecular weight: 368.30

  • Monoisotopic mass: 368.11073221

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