Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00003740012 | Gold | 3!CCMSLIB00003740013 |
COMPOUND NPA024768
PROPERTIES
| NPAID | NPA024768 |
|---|---|
| CLUSTER ID | 7553 |
| NODE ID | 5167 |
| NAME | Tetrodotoxin |
| FORMULA | C11H17N3O8 |
| MOLECULAR WEIGHT (Da) | 319.2700 |
| ACCURATE MASS (Da) | 319.1016 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Pseudomonas |
| ORIGIN SPECIES | sp. |
| InChIKey | CFMYXEVWODSLAX-QOZOJKKESA-N |
| InChI | InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1 |
| SMILES | C([C@@]1([C@H]2[C@@H]3[C@H](N=C(N[C@@]34[C@@H]([C@@H]1O[C@]([C@H]4O)(O2)O)O)N)O)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Yasumoto, T; Yasumura, D; Yotsu, M; Michishita, Y; Endo, A; Kotaki, Y Bacterial Production of Tetrodotoxin and Anhydrotetrodotoxin Agricultural and Biological Chemistry 1986 50 (3) 796-796. | ||
|---|---|---|---|
| DOI | 10.1080/00021369.1986.10867470 | PMID | - |
