Structure Database (LMSD)

Common Name
3-hexenedioic acid
Systematic Name
3E-hexenedioic acid
Synonyms
LM ID
LMFA01170087
Status
Active
Exact Mass
Calculate m/z
144.04226
Formula
C6H8O4
Abbrev
FA 6:2;O2
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
YHGNXQAFNHCBTK-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+
SMILES (Click to copy)
C(=O)(O)C/C=C/CC(=O)O

References

Other Databases

HMDB ID
HMDB0000393
CHEBI ID
86952
PubChem CID
5351896

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
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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Updated at
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