Structure Database (LMSD)

Common Name
Methyl DL-Leucate
Systematic Name
methyl 2-hydroxy-4-methylpentanoate
Synonyms
LM ID
LMFA07010959
Formula
C7H14O3
Exact Mass
Calculate m/z
146.094295
Sum Composition
SFE 7:0;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]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
JOSNYUDSMPILKL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O3/c1-5(2)4-6(8)7(9)10-3/h5-6,8H,4H2,1-3H3
SMILES (Click to copy)
CC(C)CC(C(OC)=O)O

Other Databases

HMDB ID
HMDB0036231
CHEBI ID
169035
PubChem CID
62908

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 153.39
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 0.85
Molar Refractivity 37.99

Admin

Created at
-
Updated at
6th Jun 2022