Structure Database (LMSD)

Common Name
(S)-3-hydroxy-3-methyl-2-oxopentanoic acid
Systematic Name
(3S)-3-hydroxy-3-methyl-2-oxopentanoic acid
Synonyms
  • (S)-3-hydroxy-3-methyl-2-oxovaleric acid
LM ID
LMFA01050462
Formula
C6H10O4
Exact Mass
Calculate m/z
146.05791
Sum Composition
FA 6:1;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]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
YJVOWRAWFXRESP-LURJTMIESA-N
InChi (Click to copy)
InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/t6-/m0/s1
SMILES (Click to copy)
C(C(=O)[C@@](C)(O)CC)(O)=O

Other Databases

CHEBI ID
53335
PubChem CID
20846129

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 142.24
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.09
Molar Refractivity 34.07

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Updated at
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