Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01010005
Common NameValeric acid (W)
Systematic NamePentanoic acid
SynonymsC5:0; Valerianic acid
Exact Mass
102.0681 (neutral)    Calculate m/z:
FormulaC5H10O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassStraight chain fatty acids [FA0101]
LIPIDBANK IDDFA0005
PubChem Compound ID (CID)7991
KEGG IDC00803
CHEBI ID17418
PlantFA ID10014
InChIKeyNQPDZGIKBAWPEJ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
SMILESCCCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms7Rings0Aromatic Rings0Rotatable Bonds3
 van der Waals
Molecular Volume
110.00Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.26Molar
Refractivity
27.16    
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