Structure Database (LMSD)
Common Name
Dehydrosafynol
Systematic Name
(E,2R)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol
Synonyms
- AC1NQY3W
- C08447
- (E,2R)-tridec-11-en-3,5,7,9-tetrayne-1,2-diol
- (2R,11E)-11-Tridecene-3,5,7,9-tetrayne-1,2-diol
LM ID
LMFA05000649
Formula
Exact Mass
Calculate m/z
198.06808
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Dehydrosafynol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
CZFQZIRMRQWYEB-YWVDXFKGSA-N
InChi (Click to copy)
InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1
SMILES (Click to copy)
O[C@H](C#CC#CC#CC#C/C=C/C)CO
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
15
Rings
0
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
227.28
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
0.50
Molar Refractivity
60.01
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Created at
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Updated at
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