Structure Database (LMSD)
Common Name
BBTOAc
Systematic Name
(E)-4-(thiophen-2-yl) but-1-en-3-yn-1-yl acetate
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of BBTOAc
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
CNZCVNNPCHACGO-XVNBXDOJSA-N
InChi (Click to copy)
InChI=1S/C10H8O2S/c1-9(11)12-7-3-2-5-10-6-4-8-13-10/h3-4,6-8H,1H3/b7-3+
SMILES (Click to copy)
C1=CC=C(C#C/C=C/OC(C)=O)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
https://www.sciencedirect.com/science/article/pii/S0163782708000155?via%3Dihub
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
13
Rings
1
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
178.55
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
2.18
Molar Refractivity
52.10
Admin
Created at
-
Updated at
-