Structure Database (LMSD)

Common Name
11,18-di-HEPE
Systematic Name
11,18-dihydroxy-5Z,8Z,12E,14Z,16E-eicosapentaenoic acid
Synonyms
LM ID
LMFA03070050
Formula
C20H30O4
Exact Mass
Calculate m/z
334.21441
Sum Composition
FA 20:5;O2
Status
Curated
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)
Identification and structure determination of novel anti-inflammatory mediator resolvin E3, 17,18-dihydroxyeicosapentaenoic acid.,
J Biol Chem, 2012
Pubmed ID: 22275352

String Representations

InChiKey (Click to copy)
RWHZIKMTLJOOEH-UGKOSZQGSA-N
InChi (Click to copy)
InChI=1S/C20H30O4/c1-2-18(21)14-10-8-9-12-16-19(22)15-11-6-4-3-5-7-13-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H,23,24)/b5-3-,9-8-,11-6-,14-10+,16-12+
SMILES (Click to copy)
C(CCC/C=C\C/C=C\CC(O)/C=C/C=C\C=C\C(O)CC)(=O)O

Other Databases

CHEBI ID
165261
PubChem CID
70698743

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 373.88
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 4.51
Molar Refractivity 99.75

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Created at
-
Updated at
8th Apr 2021