Structure Database (LMSD)

HO HO O HO O
Common Name
3-hydroxy-cis,cis-muconic acid
Systematic Name
3-hydroxy-2E,4E-hexadienedioic acid
Synonyms
  • 3-Hydroxy-cis,cis-muconate
  • 3-hydroxy-cis,cis-muconate
  • 3-hydroxy-cis,cis-muconic acid
LM ID
LMFA01170071
Formula
C6H6O5
Exact Mass
Calculate m/z
158.021525
Sum Composition
FA 6:3;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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)
DLKZGMNZEDNHKO-BXTBVDPRSA-N
InChi (Click to copy)
InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/b2-1-,4-3+
SMILES (Click to copy)
C(/O)(=C\C(=O)O)\C=C/C(=O)O

References

Other Databases

KEGG ID
C03676
CHEBI ID
17419
PubChem CID
54675763

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 145.75
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 0.15
Molar Refractivity 35.12

Admin

Created at
-
Updated at
-