Structure Database (LMSD)

Common Name
(Z)-4-Hydroxy-6-dodecenoic acid lactone
Systematic Name
5-[(2Z)-oct-2-en-1-yl]oxolan-2-one
Synonyms
LM ID
LMFA07040067
Formula
C12H20O2
Exact Mass
Calculate m/z
196.14633
Sum Composition
FA 12:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
QFXOXDSHNXAFEY-SREVYHEPSA-N
InChi (Click to copy)
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6-
SMILES (Click to copy)
O=C1CCC(C/C=C\CCCCC)O1

Other Databases

KEGG ID
C03107
HMDB ID
HMDB0032331
CHEBI ID
172053
PubChem CID
5352428

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 216.10
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.50
Molar Refractivity 57.53

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Created at
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Updated at
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