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Chemical structure

Chlorogenic Acid Methyl Ester


CID Molecular formula Molecular weight Canonical smiles Isomeric smiles Exact mass
6476139 C17H20O9 368.3 COC(=O)C1(CC(C(C(C1) OC(=O)C=CC2=CC(=C(C= C2)O)O)O)O)O 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 368.110732
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

Synonym

Synonym
Methyl chlorogenate
Chlorogenic acid methyl ester
3-O-Caffeoylquinic acid methyl ester
UNII-E6GC3KV7JK
E6GC3KV7JK
123483-19-2
CHEMBL416955
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
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

Microbial origin

Microorganism group Scientific Name Reference Source
Bacteria Brevibacterium linens Database:UNPD*
NPASS
Fungi Hygrophorus eburneus Database:UNPD*
NPASS
Fungi Plectosphaerella cucumerina Database:UNPD*
NPASS
Bacteria Salmonella enterica
Bacteria Streptomyces thermoviolaceus Database:UNPD*
NPASS