9SR
Summary
| Name: | (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name) |
| Synonyms: | Tetrodotoxin |
| Formula: | C11 H17 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 319.268 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1C32C(C(N=C1N)O)C4C(CO)(C(C2O)OC(C3O)(O4)O)O |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | CFMYXEVWODSLAX-QOZOJKKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO |
| SMILES | CACTVS | 3.385 | NC1=N[CH](O)[CH]2[CH]3O[C]4(O)O[CH]([CH](O)[C]2(N1)[CH]4O)[C]3(O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | 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 |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O |
