Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01030978
Common Name3-hydroxybut-2-enoic acid
Systematic Name3-hydroxybut-2-enoic acid
Synonyms-
Exact Mass
102.0317 (neutral)    Calculate m/z:
FormulaC4H6O3
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassUnsaturated fatty acids [FA0103]
PubChem Compound ID (CID)54697417
CHEBI ID38871
InChIKeyNVPCGXUWUBHZBD-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)
SMILESCC(O)=CC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
98.85Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP0.53Molar
Refractivity
24.02    
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