Structure Database (LMSD)

Common Name
Acetohydroxybutyrate
Systematic Name
2-ethyl-2-hydroxy-3-oxo-butanoic acid
Synonyms
  • AAAHB
  • 2-Aceto-2-hydroxybutyrate
  • Butanoic acid, 2-ethyl-2-hydroxy-3-oxo-
  • alpha-aceto-alpha-hydroxybutyrate
LM ID
LMFA01050501
Formula
C6H10O4
Exact Mass
Calculate m/z
146.05791
Sum Composition
FA 6:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]
Branched fatty acids [FA0102]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
VUQLHQFKACOHNZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)
SMILES (Click to copy)
OC(C(=O)O)(C(C)=O)CC

References

Other Databases

KEGG ID
C00659
CHEBI ID
982
PubChem CID
21

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 142.24
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.09
Molar Refractivity 34.07

Admin

Created at
-
Updated at
-