Structure Database (LMSD)

Common Name
3-maleylpyruvic acid
Systematic Name
4,6-dioxo-2Z-heptenedioic acid
Synonyms
  • Maleylpyruvate
  • Maleylpyruvic acid
LM ID
LMFA01170065
Formula
C7H6O6
Exact Mass
Calculate m/z
186.01644
Sum Composition
FA 7:4;O4
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]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
AZCFLHZUFANAOR-UPHRSURJSA-N
InChi (Click to copy)
InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-
SMILES (Click to copy)
C(/C(CC(=O)C(=O)O)=O)=C/C(O)=O

Other Databases

KEGG ID
C02167
CHEBI ID
30859
PubChem CID
5280494

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 169.20
Topological Polar Surface Area 108.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP -0.76
Molar Refractivity 39.04

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Created at
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Updated at
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