Details of Metabolite

General Information of MET (ID: META01260)
Name Methyl chlorogenate
Synonyms   Click to Show/Hide Synonyms of This Metabolite
Methyl chlorogenate; Chlorogenic acid methyl ester; 3-O-Caffeoylquinic acid methyl ester; UNII-E6GC3KV7JK; 123483-19-2; 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; MZNIJRAPCCELQX-AWOKGZDASA-; CHEBI:145094e
Structure Type   Alcohols and polyols  (Click to Show/Hide the Complete Structure Type Hierarchy)
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
PubChem CID
6476139
Formula
C17H20O9
Structure
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3D MOL 2D MOL
  Click to Show/Hide the Molecular/Functional Data (External Links/Property/Function) of This Metabolite
Physicochemical Properties Molecular Weight 368.3 Topological Polar Surface Area 154
XlogP -0.1 Complexity 548
Heavy Atom Count 26 Rotatable Bond Count 6
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 9
Regulatory Network
Full List of Protein(s) Regulating This Metabolite
      Transcription factor (TF)
            R2R3-MYB (AN2) Click to Show/Hide the Full List of Regulating Pair(s):   1 Pair(s)
               Detailed Information Protein   Info click to show the details of this protein
               Regulating Pair Experim Info click to show the details of experiment for validating this pair [1]
                      Introduced Variation Overexpression of AN2
                      Induced Change Methyl chlorogenate concentration: increase
                      Summary Introduced Variation         Induced Change 
                      Disease Status Healthy individual
                      Details It is reported that overexpression of AN2 leads to the increase of methyl chlorogenate levels compared with control group.
References
1 Comprehensive Influences of Overexpression of a MYB Transcriptor Regulating Anthocyanin Biosynthesis on Transcriptome and Metabolome of Tobacco Leaves. Int J Mol Sci. 2019 Oct 16;20(20):5123.

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