Structure Database (LMSD)

Common Name
4-([2,2'-bithiophen]-5-yl)but-3-yne-1,2-diyl diacetate
Systematic Name
4-([2,2'-bithiophen]-5-yl)but-3-yne-1,2-diyl diacetate
Synonyms
LM ID
LMFA12000357
Formula
C16H14O4S2
Exact Mass
Calculate m/z
334.033352
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

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

String Representations

InChiKey (Click to copy)
RGIIXLVKXLFDLP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3
SMILES (Click to copy)
C1=CC=C(C2=CC=C(C#CC(OC(C)=O)COC(C)=O)S2)S1

Other Databases

KEGG ID
C04606
CHEBI ID
16013
PubChem CID
440404

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 289.90
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 3.89
Molar Refractivity 87.70

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Updated at
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