Structure Database (LMSD)

Common Name
3E-methylglutaconic acid
Systematic Name
3-methyl-2E-pentenedioic acid
Synonyms
  • (E)-3-methylglutaconic acid
LM ID
LMFA01170068
Formula
C6H8O4
Exact Mass
Calculate m/z
144.04226
Sum Composition
FA 6:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
WKRBKYFIJPGYQC-DUXPYHPUSA-N
InChi (Click to copy)
InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+
SMILES (Click to copy)
C(=C(/CC(O)=O)\C)\C(O)=O

Other Databases

HMDB ID
HMDB0000522
CHEBI ID
37245
PubChem CID
1551553

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 139.60
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.49
Molar Refractivity 33.65

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Created at
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Updated at
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