Structure Database (LMSD)
Common Name
7,9,13,17-tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoic acid
Systematic Name
7,9,13,17-tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoic acid
Synonyms
LM ID
LMFA01020290
Formula
Exact Mass
Calculate m/z
360.23006
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 7,9,13,17-tetramethyl-7S,14S-dihydroxy-2E,4E,8E,10E,12E,16-octadecahexaenoic acid
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)
AJIPQLGQGAHQQV-CGIKTRLWSA-N
InChi (Click to copy)
InChI=1S/C22H32O4/c1-17(2)13-14-20(23)19(4)11-9-10-18(3)16-22(5,26)15-8-6-7-12-21(24)25/h6-13,16,20,23,26H,14-15H2,1-5H3,(H,24,25)/b8-6+,10-9+,12-7+,18-16+,19-11+/t20-,22-/m0/s1
SMILES (Click to copy)
C(/C=C/C=C/C[C@](C)(O)/C=C(\C)/C=C/C=C(\C)/[C@@H](O)C/C=C(\C)/C)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
0
Aromatic Rings
0
Rotatable Bonds
10
Van der Waals Molecular Volume
405.84
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.06
Molar Refractivity
108.89
Admin
Created at
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Updated at
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