Structure Database (LMSD)
Common Name
12-oxo-Resolvin E1
Systematic Name
12-oxo-5S,18S-dihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid
Synonyms
- 12-oxo-RvE1
LM ID
LMFA03140010
Formula
Exact Mass
Calculate m/z
348.193675
Sum Composition
Status
Active
3D model of 12-oxo-Resolvin E1
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
IEJXJLXCFNXYAY-IFAPNEAUSA-N
InChi (Click to copy)
InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17,19,21,23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,19+/m0/s1
SMILES (Click to copy)
C(CCC[C@H](O)/C=C\C=C\C=C\C(=O)C/C=C\C=C\[C@@H](O)CC)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
0
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
380.03
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.69
Molar Refractivity
100.14
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Created at
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Updated at
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