Structure Database (LMSD)

Common Name
4-([2,2'-bithiophen]-5-yl)but-3-yn-1-yl acetate
Systematic Name
4-([2,2'-bithiophen]-5-yl)but-3-yn-1-yl acetate
Synonyms
LM ID
LMFA12000355
Formula
C14H12O2S2
Exact Mass
Calculate m/z
276.027874
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
KHPAKGUGOFYJNA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3
SMILES (Click to copy)
C1=CC=C(C2=CC=C(C#CCCOC(C)=O)S2)S1

References

Reference
Biosynthesis and function of polyacetylenes and allied natural products. Robert E. Minto and Brenda J. Blacklock. Progress in Lipid Research. Volume 47, Dec 2007, pp. 233-306.

https://www.sciencedirect.com/science/article/pii/S0163782708000155?via%3Dihub

Other Databases

KEGG ID
C04485
HMDB ID
HMDB0034454
CHEBI ID
17181
PubChem CID
440356

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 240.36
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.07
Molar Refractivity 76.25

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Updated at
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