Structure Database (LMSD)
Common Name
14S-HpDHA
Systematic Name
14S-hydroperoxy-4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoic acid
Synonyms
LM ID
LMFA04000067
Formula
Exact Mass
Calculate m/z
360.23006
Sum Composition
Status
Active
3D model of 14S-HpDHA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Resolvins and protectins in inflammation resolution.,
Chem Rev, 2011
Chem Rev, 2011
Pubmed ID:
21766791
DOI:
10.1021/cr100396c
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
Other Databases
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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