Structure Database (LMSD)

OH O O OH
Common Name
14S-HpDHA
Systematic Name
14S-hydroperoxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000067
Formula
C22H32O4
Exact Mass
Calculate m/z
360.23006
Sum Composition
FA 22:6;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
OAGAUECBCOAGOL-OUKOMXQNSA-N
InChi (Click to copy)
InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C=C\[C@@H](OO)C/C=C\C/C=C\CC)(=O)O

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

Other Databases

CHEBI ID
78861
PubChem CID
53477498
SwissLipids ID
SLM:000389569

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 405.84
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.47
Molar Refractivity 108.35

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Updated at
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