Structure Database (LMSD)
Common Name
Mar1n-3 DPA
Systematic Name
7R,14S-dihydroxy-8E,10E,12Z,16Z,19Z-docosapentaenoic acid
Synonyms
LM ID
LMFA04000098
Formula
Exact Mass
Calculate m/z
362.24571
Sum Composition
Status
Active
3D model of Mar1n-3 DPA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
QWOUVGWCGKEVEB-NEVPTXAHSA-N
InChi (Click to copy)
InChI=1S/C22H34O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-8,10-12,16-17,20-21,23-24H,2,5,9,13-15,18-19H2,1H3,(H,25,26)/b4-3-,8-7+,10-6-,16-11-,17-12+/t20-,21-/m0/s1
SMILES (Click to copy)
C(CCCCC[C@@H](O)/C=C/C=C/C=C\[C@@H](O)C/C=C\C/C=C\CC)(=O)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Total synthesis of the anti-inflammatory and pro-resolving lipid mediator MaR1n-3 DPA utilizing an sp(3) -sp(3) Negishi cross-coupling reaction.,
Chemistry, 2014
Chemistry, 2014
Pubmed ID:
25225129
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
0
Aromatic Rings
0
Rotatable Bonds
15
Van der Waals Molecular Volume
408.48
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.29
Molar Refractivity
108.98
Admin
Created at
16th Oct 2020
Updated at
16th Oct 2020