Structure Database (LMSD)

O OH O OH
Common Name
Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one
Systematic Name
Dihydro-3-hydroxy-3-(1-hydroxyethyl)-4-methylfuran-2(3H)-one
Synonyms
LM ID
LMFA07040007
Formula
C7H12O4
Exact Mass
Calculate m/z
160.07356
Sum Composition
FA 7:1;O2
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)
AAMXRZJYSRMQQF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O4/c1-4-3-11-6(9)7(4,10)5(2)8/h4-5,8,10H,3H2,1-2H3
SMILES (Click to copy)
C1(C)COC(=O)C1(O)C(O)C

References

Comments
Pherobase Semiochemicals

Other Databases

CHEBI ID
137838
PubChem CID
56936039

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 149.82
Topological Polar Surface Area 68.83
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 0.15
Molar Refractivity 38.27

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Created at
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Updated at
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