Structure Database (LMSD)

Common Name
2-methylene-4-oxo-pentanedioic acid
Systematic Name
2-methylene-4-oxo-pentanedioic acid
Synonyms
LM ID
LMFA01170047
Status
Active
Exact Mass
Calculate m/z
158.021525
Formula
C6H6O5
Abbrev
FA 6:3;O3
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]
Branched fatty acids [FA0102]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
OARCEFMISOKEKI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)
SMILES (Click to copy)
C(C(=C)CC(=O)C(=O)O)(=O)O

References

Other Databases

LIPIDAT ID
5985
KEGG ID
C06035
HMDB ID
HMDB0037759
CHEBI ID
1898
PubChem CID
440813

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 145.75
Topological Polar Surface Area 91.67
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP -0.33
Molar Refractivity 34.04

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Created at
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Updated at
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