Structure Database (LMSD)

Common Name
2,3-Dihydroxy-3-methylpentanoic acid
Systematic Name
2,3-dihydroxy-3-methyl-pentanoic acid
Synonyms
  • 4,5-dideoxy-3-c-methylpentonic acid
  • pentonic acid, 4,5-dideoxy-3-C-methyl-
  • 2,3-dihydroxy-3-methylvalerate
  • 2,3-dihydroxy-3-methylpentanoate
LM ID
LMFA01050469
Formula
C6H12O4
Exact Mass
Calculate m/z
148.07356
Sum Composition
FA 6:0;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
PDGXJDXVGMHUIR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
SMILES (Click to copy)
OC(C)(C(C(=O)O)O)CC

Other Databases

KEGG ID
C04104
CHEBI ID
882
PubChem CID
8

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 144.88
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 0.17
Molar Refractivity 35.58

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Created at
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Updated at
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