Structure Database (LMSD)

Common Name
Methyl 3-hydroxy-butanoate
Systematic Name
Methyl 3-hydroxy-butanoate
Synonyms
  • WE(1:0/4:0(3OH))
LM ID
LMFA07010513
Formula
C5H10O3
Exact Mass
Calculate m/z
118.062995
Sum Composition
SFE 5:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
LDLDJEAVRNAEBW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3
SMILES (Click to copy)
O=C(CC(O)C)OC

Other Databases

HMDB ID
HMDB0041603
CHEBI ID
173462
PubChem CID
15146

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 118.79
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 0.22
Molar Refractivity 28.83

Admin

Created at
-
Updated at
6th Jun 2022