Details of Metabolite

General Information of MET (ID: META01247)
Name 2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester
Synonyms   Click to Show/Hide Synonyms of This Metabolite
ethyl (2Z)-3,7-dimethylocta-2,6-dienoate; (Z)-ETHYL 3,7-DIMETHYL-2,6-OCTADIENOATE; Ethyl nerate; 2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester; (Z)-ethyl 3,7-dimethylocta-2,6-dienoate; ZINC5854260; 32659-20-4; (Z)-3,7-Dimethyl-2,6-octadienoic acid ethyl ester
Structure Type   Medium-chain hydroxy acids and derivatives  (Click to Show/Hide the Complete Structure Type Hierarchy)
Organic acids and derivatives
Hydroxy acids and derivatives
Medium-chain hydroxy acids and derivatives
PubChem CID
5365917
Formula
C12H20O2
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 196.29 Topological Polar Surface Area 26.3
XlogP 3.8 Complexity 233
Heavy Atom Count 14 Rotatable Bond Count 6
Hydrogen Bond Donor Count N.A. Hydrogen Bond Acceptor Count 2
Regulatory Network
Full List of Protein(s) Regulating This Metabolite
      Transferases (EC 2)
            Squalene synthase (FDFT1) 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 Mutation of FDFT1
                      Induced Change 2,6-Octadienoic acid, 3,7-dimethyl-, ethyl ester concentration: increase
                      Summary Introduced Variation         Induced Change 
                      Disease Status Lipid metabolism disorders [ICD-11: 5C52]
                      Details It is reported that mutation (patients with variants in FDFT1) of FDFT1 leads to the increase of 2,6-octadienoic acid, 3,7-dimethyl-, ethyl ester levels compared with control group.
References
1 Squalene Synthase Deficiency.

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