Structure Database (LMSD)

Common Name
12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid
Systematic Name
12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid
Synonyms
LM ID
LMFA02000013
Formula
C18H32O4
Exact Mass
Calculate m/z
312.23006
Sum Composition
FA 18:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
WCCLYKMJXGYGEN-SYMVGPSASA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/b14-13+/t15-,16-,17+/m0/s1
SMILES (Click to copy)
C(CCCCCCC[C@H](O)/C=C/[C@H]1O[C@H]1CCCCC)(=O)O

References

Other Databases

KEGG ID
C14832
CHEBI ID
34148
PubChem CID
11954062

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 337.48
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.93
Molar Refractivity 89.44

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Created at
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Updated at
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