Structure Database (LMSD)

Common Name
AcOCH2BBT
Systematic Name
(5-(but-3-en-1-yn-1-yl)thiophen-2-yl)methyl acetate
Synonyms
LM ID
LMFA12000343
Formula
C11H10O2S
Exact Mass
Calculate m/z
206.040152
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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)
FPMLRPJOZRESKN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H10O2S/c1-3-4-5-10-6-7-11(14-10)8-13-9(2)12/h3,6-7H,1,8H2,2H3
SMILES (Click to copy)
C1(COC(C)=O)=CC=C(C#CC=C)S1

Other Databases

PubChem CID
134812253

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 1
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 195.85
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.35
Molar Refractivity 56.86

Admin

Created at
-
Updated at
-