Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030006
Common Nameβ-penteic acid
Systematic Name3-pentenoic acid
Synonymsβ-pentenoic acid; C5:1n-2
Exact Mass
100.0524 (neutral)    Calculate m/z:
FormulaC5H8O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
LIPIDBANK IDDFA0045
PubChem Compound ID (CID)5282706
CHEBI ID38370
InChIKeyUIUWNILCHFBLEQ-NSCUHMNNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+
SMILESC/C=C/CC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
107.36Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.04Molar
Refractivity
27.07    
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