Structure Database (LMSD)

OH O O OH
Common Name
(+/-)11,12-Ep-15S-HETrE
Systematic Name
11,12-epoxy-15S-hydroxy-5Z,8Z,13E-eicosatrienoic acid
Synonyms
LM ID
LMFA03080007
Formula
C20H32O4
Exact Mass
Calculate m/z
336.23006
Sum Composition
FA 20:4;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Epoxyeicosatrienoic acids [FA0308]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
GELFSVXLSDZDHE-YZSNCDGGSA-N
InChi (Click to copy)
InChI=1S/C20H32O4/c1-2-3-9-12-17(21)15-16-19-18(24-19)13-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/b6-4-,10-7-,16-15+/t17-,18?,19?/m0/s1
SMILES (Click to copy)
C(/CC1OC1/C=C/[C@@H](O)CCCCC)=C/C/C=C\CCCC(=O)O

References

Other Databases

KEGG ID
C14781
HMDB ID
HMDB0005050
CHEBI ID
34160
PubChem CID
11954042

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 366.80
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.26
Molar Refractivity 98.49

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Created at
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Updated at
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