Structure Database (LMSD)

O OH O OH
Common Name
17R-HpDHA
Systematic Name
17R-hydroperoxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000071
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)
BNHQALRBDJVUQB-NGHKTGSUSA-N
InChi (Click to copy)
InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m1/s1
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](OO)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
138590
PubChem CID
53477501

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

Admin

Created at
-
Updated at
-