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
C13H10O2
Exact Mass
Calculate m/z
198.06808
Sum Composition
FOH 13:9;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

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

KEGG ID
C08447
CHEBI ID
4370
PubChem CID
5281147

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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Updated at
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