General Characteristics
| 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 |
|---|---|---|---|---|
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