Structure Database (LMSD)

Common Name
18S-HEPE
Systematic Name
18S-hydroxy-5Z,8Z,11Z,14Z,16E-eicosapentaenoic acid
Synonyms
LM ID
LMFA03070038
Formula
C20H30O3
Exact Mass
Calculate m/z
318.219495
Sum Composition
FA 20:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosapentaenoic acids [FA0307]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Pro-resolving actions and stereoselective biosynthesis of 18S E-series resolvins in human leukocytes and murine inflammation.,
J Clin Invest, 2011
Pubmed ID: 21206090

String Representations

InChiKey (Click to copy)
LRWYBGFSVUBWMO-OKIFYYRFSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m0/s1
SMILES (Click to copy)
C(CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)(=O)O

Other Databases

CHEBI ID
132801
PubChem CID
52921893
SwissLipids ID
SLM:000501480
GuidePharm ID
5105

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 365.09
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.25
Molar Refractivity 97.85

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Updated at
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