Structure Database (LMSD)

Common Name
Thiorubrine A
Systematic Name
3-(hexa-5-en-1,3-diyn-1-yl)-6-(prop-1-yn-1-yl)-1,2-dithiine
Synonyms
  • 3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin
  • 1,2-Dithiin, 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-
LM ID
LMFA12000371
Formula
C13H8S2
Exact Mass
Calculate m/z
228.006742
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aspilia (#505277)
Magnoliopsida (#3398)
Biosynthesis and function of polyacetylenes and allied natural products.,
Prog Lipid Res, 2008
Pubmed ID: 18387369

String Representations

InChiKey (Click to copy)
XZHCLKKXXPKULI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H8S2/c1-3-5-6-7-9-13-11-10-12(8-4-2)14-15-13/h3,10-11H,1H2,2H3
SMILES (Click to copy)
C1C=C(C#CC#CC=C)SSC=1C#CC

Other Databases

KEGG ID
C08461
CHEBI ID
9538
PubChem CID
72386

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 234.36
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 3.37
Molar Refractivity 70.55

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Updated at
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