Structure Database (LMSD)

Common Name
L-Isoleucic acid
Systematic Name
2S-hydroxy-3S-methylpentanoic acid
Synonyms
  • 2-OH,3-Me 5:0
  • (2S,3S)-2-Hydroxy-3-methylpentanoic acid
LM ID
LMFA01020401
Formula
C6H12O3
Exact Mass
Calculate m/z
132.078645
Sum Composition
FA 6:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
RILPIWOPNGRASR-WHFBIAKZSA-N
InChi (Click to copy)
InChI=1S/C6H12O3/c1-3-4(2)5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
SMILES (Click to copy)
C([C@@H](O)[C@@H](C)CC)(=O)O

Other Databases

CHEBI ID
187422
PubChem CID
854025
PDB ID
OIL

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 136.09
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 0.76
Molar Refractivity 33.61

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Updated at
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