Structure Database (LMSD)

Common Name
3-Hydroxy-2-methyl-[S-(R,R)]-butanoic acid
Systematic Name
3S-hydroxy-2S-methyl-butanoic acid
Synonyms
LM ID
LMFA01050394
Formula
C5H10O3
Exact Mass
Calculate m/z
118.062995
Sum Composition
FA 5:0;O
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]

String Representations

InChiKey (Click to copy)
VEXDRERIMPLZLU-IMJSIDKUSA-N
InChi (Click to copy)
InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t3-,4-/m0/s1
SMILES (Click to copy)
C(=O)(O)[C@@H](C)[C@@H](O)C

References

Other Databases

HMDB ID
HMDB00410
CHEBI ID
37052
PubChem CID
11966260

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 118.79
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 0.37
Molar Refractivity 28.99

Admin

Created at
-
Updated at
-