Structure Database (LMSD)

Common Name
5,6,18-triHEPE
Systematic Name
5,6,18-trihydroxy-7E,9E,11E,14Z,16Z-eicosapentaenoic acid
Synonyms
LM ID
LMFA03070042
Formula
C20H30O5
Exact Mass
Calculate m/z
350.209325
Sum Composition
FA 20:5;O3
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)
JQFGUBLRJFEKMI-JBEGQGOPSA-N
InChi (Click to copy)
InChI=1S/C20H30O5/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18(22)19(23)15-12-16-20(24)25/h3,5-11,13-14,17-19,21-23H,2,4,12,15-16H2,1H3,(H,24,25)/b5-3+,8-6-,9-7+,13-10-,14-11+
SMILES (Click to copy)
C(CCCC(O)C(O)/C=C/C=C/C=C/C/C=C\C=C/C(O)CC)(=O)O

Other Databases

CHEBI ID
165270
PubChem CID
52921897

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 382.67
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 3.76
Molar Refractivity 101.65

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Updated at
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