Structure Database (LMSD)

Common Name
4S-hydroperoxy-17S-HDHA
Systematic Name
4S-hydroperoxy-17S-hydroxy-5E,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000068
Formula
C22H32O5
Exact Mass
Calculate m/z
376.224975
Sum Composition
FA 22:6;O3
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]

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)
ZKUDWLWHTKEJGJ-OSKNXYPTSA-N
InChi (Click to copy)
InChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21+/m0/s1
SMILES (Click to copy)
C(/[C@@H](OO)CCC(=O)O)=C\C=C/C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CC

Other Databases

CHEBI ID
138641
PubChem CID
53477499

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 414.63
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.73
Molar Refractivity 110.25

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Updated at
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