Structure Database (LMSD)

Common Name
Safynol
Systematic Name
(2R,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
Synonyms
  • C08458
  • AC1O5XQ1
  • (2R,3E,11E)-3,11-Tridecadiene-5,7,9-triyne-1,2-diol
  • (2R,3E,11E)-trideca-3,11-dien-5,7,9-triyne-1,2-diol
LM ID
LMFA05000697
Formula
C13H12O2
Exact Mass
Calculate m/z
200.08373
Sum Composition
FOH 13:8;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Bidens campylotheca (#980004)
Magnoliopsida (#3398)
Anti-inflammatory active polyacetylenes from Bidens campylotheca.,
Planta Med, 1994
Pubmed ID: 8134419

String Representations

InChiKey (Click to copy)
GVCJUCQUVWZELI-DXFRQSKKSA-N
InChi (Click to copy)
InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1
SMILES (Click to copy)
O[C@H](/C=C/C#CC#CC#C/C=C/C)CO

Other Databases

KEGG ID
C08458
PubChem CID
6442707

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 229.92
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 1.05
Molar Refractivity 61.38

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Created at
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Updated at
7th Feb 2024