Structure Database (LMSD)

O O OH OH
Common Name
9,10-epoxy-11-hydroxy-12-octadecenoic acid
Systematic Name
9,10-epoxy-11-hydroxy-12-octadecenoic acid
Synonyms
LM ID
LMFA02000277
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)
RQBBZCMCNSJACV-FMIVXFBMSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-4-6-9-12-15(19)18-16(22-18)13-10-7-5-8-11-14-17(20)21/h9,12,15-16,18-19H,2-8,10-11,13-14H2,1H3,(H,20,21)/b12-9+
SMILES (Click to copy)
C1(OC1CCCCCCCC(=O)O)C(O)/C=C/CCCCC

References

Other Databases

CHEBI ID
187465
PubChem CID
5283015

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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