WMK
Summary
| Name: | (1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2,4,12-trihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-en-8-ium (non-preferred name) |
| Synonyms: | 4,9-anhydro-tetrodotoxin |
| Formula: | C11 H15 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 301.253 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,3S,4R,5R,9S,11S,12S,14R)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.1~3,12~.0~5,11~.0~5,14~]pentadec-7-ene-2,4,12-triol (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NC=1NC23C(O)C4OC5(O)OC(C2C(OC35)N=1)C4(O)CO |
| InChI | InChI | 1.06 | InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2-,3+,4-,5+,6+,7+,9+,10-,11+/m1/s1 |
| InChIKey | InChI | 1.06 | STNXQECXKDMLJK-LQRXLWILSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=N[C@H]2O[C@@H]3[C@@]4(O)O[C@H]5[C@H](O)[C@]3(N1)[C@@H]2[C@@H](O4)[C@@]5(O)CO |
| SMILES | CACTVS | 3.385 | NC1=N[CH]2O[CH]3[C]4(O)O[CH]5[CH](O)[C]3(N1)[CH]2[CH](O4)[C]5(O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@]1([C@H]2[C@@H]3[C@H]4N=C(N[C@@]35[C@H]([C@@H]1O[C@]([C@H]5O4)(O2)O)O)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1(C2C3C4N=C(NC35C(C1OC(C5O4)(O2)O)O)N)O)O |
