Structure Database (LMSD)

Common Name
2-carboxy-cis,cis-muconic acid
Systematic Name
(3Z)-buta-1,3-diene-1,1,4-tricarboxylic acid
Synonyms
LM ID
LMFA01030966
Status
Active
Exact Mass
Calculate m/z
186.01644
Formula
C7H6O6
Abbrev
FA 7:4;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
SLUDRBHRUDRZJZ-IWQZZHSRSA-N
InChi (Click to copy)
InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-
SMILES (Click to copy)
C(/C(O)=O)(\C(O)=O)=C/C=C\C(O)=O

References

Other Databases

KEGG ID
C03666
CHEBI ID
17344
PubChem CID
5280617

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 169.20
Topological Polar Surface Area 111.90
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP -0.28
Molar Refractivity 40.13

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Updated at
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