General Characteristics
2D structure
NatID 1397
Common Name NatID_1397
Molecular Formula C20H36O2
Chemical Class Fatty Acyls > Lineolic acids and derivatives
Molecular Weight 308.272 g/mol
Other names

 

Representations
Smiles CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC
Inchi InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-
Inchi Key FMMOOAYVCKXGMF-MURFETPASA-N
3D Structure

 

Calculated Properties
clogP 6.36
TPSA 26.30
HBD 0
HBA 2
Rotatable Bonds 15
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9969 Smallanthus connatus No High Bach, S. M., Schuff, C., Grau, A., & Catalán, C. A. N. (2007). Melampolides and other constituents from Smallanthus connatus. Biochemical Systematics and Ecology, 35(11), 785–789. https://doi.org/10.1016/j.bse.2007.03.015

 

Bioassay ID NPASS ID Target Activity type Activity