Structure Database (LMSD)

Common Name
4,5-epoxy-17R-HDHA
Systematic Name
4,5-epoxy-17R-hydroxy-6E,8E,10Z,13Z,15E,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000078
Formula
C22H30O4
Exact Mass
Calculate m/z
358.21441
Sum Composition
FA 22:7;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Other Docosanoids [FA0400]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]
Epoxy fatty acids [FA0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Resolvins and protectins in inflammation resolution.,
Chem Rev, 2011
Pubmed ID: 21766791

String Representations

InChiKey (Click to copy)
JQSJFHDWAHTRSL-NMDACHMWSA-N
InChi (Click to copy)
InChI=1S/C22H30O4/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20-21(26-20)17-18-22(24)25/h3-4,6-13,15-16,19-21,23H,2,5,14,17-18H2,1H3,(H,24,25)/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+/t19-,20?,21?/m1/s1
SMILES (Click to copy)
C(CCC1OC1/C=C/C=C/C=C\C/C=C\C=C\[C@H](O)C/C=C\CC)(=O)O

Other Databases

PubChem CID
53477506

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 393.48
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.37
Molar Refractivity 107.44

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Updated at
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