Structure Database (LMSD)

Common Name
4-carboxy-2-hydroxy-cis,cis-muconic acid
Systematic Name
4-hydroxy-1E,3E-butadiene-1,2,4-tricarboxylic acid
Synonyms
  • 4-Carboxy-2-hydroxy-cis,cis-muconate
  • 4-Carboxy-2-hydroxyhexa-2,4-cis,cis-dienedioate
  • 4-carboxy-2-hydroxy-cis,cis-muconate
  • 4-carboxy-2-hydroxy-cis,cis-muconic acid
LM ID
LMFA01170072
Formula
C7H6O7
Exact Mass
Calculate m/z
202.011355
Sum Composition
FA 7:4;O5
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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
QWLUKZXOQAQUFQ-DXLKSGPOSA-N
InChi (Click to copy)
InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/b3-2+,4-1+
SMILES (Click to copy)
C(/C(=O)O)(=C\C(=O)O)\C=C(\O)/C(=O)O

Other Databases

KEGG ID
C04324
CHEBI ID
17424
PubChem CID
54675766

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 177.99
Topological Polar Surface Area 132.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP -0.39
Molar Refractivity 41.70

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Created at
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Updated at
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