Structure Database (LMSD)

O O HO
Common Name
2S-Hydroxy-2-isopropylbutano-3S-lactone
Systematic Name
2S-Hydroxy-2-isopropylbutano-3S-lactone
Synonyms
  • (2S,3S)-2-Hydroxy-2-isopropylbutano-3-lactone
LM ID
LMFA07040002
Formula
C7H12O3
Exact Mass
Calculate m/z
144.078645
Sum Composition
FA 7:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
KHKLGIPKSSNKPU-FSPLSTOPSA-N
InChi (Click to copy)
InChI=1S/C7H12O3/c1-4(2)7(9)5(3)10-6(7)8/h4-5,9H,1-3H3/t5-,7-/m0/s1
SMILES (Click to copy)
O1C(=O)[C@](O)(C(C)C)[C@@H]1C

References

Comments
Pherobase Semiochemicals

Other Databases

CHEBI ID
165620
PubChem CID
10909685

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 141.03
Topological Polar Surface Area 48.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 0.89
Molar Refractivity 36.37

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Created at
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Updated at
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