Structure database (LMSD)

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LM IDLMFA01170047
Common Name2-methylene-4-oxo-pentanedioic acid
Systematic Name2-methylene-4-oxo-pentanedioic acid
Synonyms-
Exact Mass
158.0215 (neutral)    Calculate m/z:
FormulaC6H6O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassDicarboxylic acids [FA0117]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Oxo fatty acids[FA0106]
AbbrevFA 6:3;O3
LIPIDAT ID5985
PubChem CID440813
KEGG IDC06035
HMDB IDHMDB0037759
CHEBI ID1898
InChIKeyOARCEFMISOKEKI-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)
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SMILES
C(C(=C)CC(=O)C(=O)O)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms11Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
145.75Topological Polar
Surface Area
91.67Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP-0.33Molar
Refractivity
34.04