General Characteristics
2D structure
NatID 1703
Common Name NatID_1703
Molecular Formula C11H22NaO4S
Chemical Class Organic sulfuric acids and derivatives > Sulfuric acid esters
Molecular Weight 273.114 g/mol
Other names 185742-56-7

 

Representations
Smiles C/C(=C/CCOS(=O)(=O)O)CCCC(C)C.[Na]
Inchi InChI=1S/C11H22O4S.Na/c1-10(2)6-4-7-11(3)8-5-9-15-16(12,13)14;/h8,10H,4-7,9H2,1-3H3,(H,12,13,14);/b11-8-;
Inchi Key VZCJBIJBDXVKSI-MKFZHGHUSA-N
3D Structure

 

Calculated Properties
clogP 2.59
TPSA 63.60
HBD 1
HBA 3
Rotatable Bonds 8
Aromatic Rings 0
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10425 Ophiocoma echinata No Low Roccatagliata, A. J., Maier, M. S., Seldes, A. M., Zea, S., & Duque, C. (1997). A New Sulfated Alkene from the Ophiuroid Ophiocoma echinata. Journal of Natural Products, 60(3), 285–286. https://doi.org/10.1021/np9606198

 

Bioassay ID NPASS ID Target Activity type Activity