Structure Database (LMSD)

Common Name
3S-methyl-2-oxo-pentanoic acid
Systematic Name
3S-methyl-2-oxo-pentanoic acid
Synonyms
LM ID
LMFA01020275
Formula
C6H10O3
Exact Mass
Calculate m/z
130.062995
Sum Composition
FA 6:1;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]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
JVQYSWDUAOAHFM-BYPYZUCNSA-N
InChi (Click to copy)
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
SMILES (Click to copy)
C(=O)(C(=O)O)[C@@H](C)CC

Other Databases

KEGG ID
C00671
HMDB ID
HMDB00491
CHEBI ID
15614
PubChem CID
439286
PDB ID
1QQ

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 133.45
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 0.69
Molar Refractivity 32.10

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Updated at
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