Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01050460
Common Name(S)-2-Acetolactate
Systematic Name(2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
Synonyms-
Exact Mass
132.0423 (neutral)    Calculate m/z:
FormulaC5H8O4
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHydroxy fatty acids [FA0105]
PubChem Compound ID (CID)440878
METABOLOMICS ID-
KEGG IDC06010
HMDB IDHMDB06855
YMDB ID-
CHEBI ID18409
InChIKeyNMDWGEGFJUBKLB-YFKPBYRVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1
SMILESCC(=O)[C@](C)(O)C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms9Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
124.94Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP-0.30Molar
Refractivity
29.45    
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