Structure Database (LMSD)

OH O OH
Common Name
DL-2-hydroxy caproic acid
Systematic Name
2-hydroxy-hexanoic acid
Synonyms
LM ID
LMFA01050011
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

Main

Classification

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

String Representations

InChiKey (Click to copy)
NYHNVHGFPZAZGA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
SMILES (Click to copy)
C(CCC)C(O)C(=O)O

References

Other Databases

HMDB ID
HMDB0001624
CHEBI ID
86542
LIPIDBANK ID
DFA0277
PubChem CID
99824

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 136.09
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 0.91
Molar Refractivity 33.68

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Created at
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Updated at
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