Saxitoxin
8273
Reference
Saxitoxin Structure
Systematic / IUPAC Name: [(3aS,4R,10aS)-2,6-Diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
ID: Reference8273
Other Names: [(R,7aS,7bS)-2-Amino-7,7-dihydroxy--imino-H,H,H,1H,5H,6H,7H,7bH-pyrrolo[1,2-c]purin--yl]methyl carbamate
Formula: C10H17N7O4
Class: Natural Toxins
Spectral Data
Saxitoxin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Fusion with FAIMS |
| No. of Spectral Trees | 1 |
| No. of Spectra | 899 |
| Tandem Spectra | MS1, MS2, MS3 |
| Ionization Methods | NSI |
| Analyzers | FT |
| Last Modification | 10/25/2018 10:16:20 AM |
Identificators
| InChI | InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1 |
| InChI Key | RPQXVSUAYFXFJA-HGRQIUPRSA-N |
| Canonical SMILES | C1CN2C(=NC(C3C2(C1(O)O)NC(=N3)N)COC(=O)N)N |
| CAS | |
| Splash | |
| Other Names | [(R,7aS,7bS)-2-Amino-7,7-dihydroxy--imino-H,H,H,1H,5H,6H,7H,7bH-pyrrolo[1,2-c]purin--yl]methyl carbamate |
In Other Databases
| KEGG | C13757 |
| ChemIDPlus | 035523898; 073603722 |
| PubChem | 37165 |
| ChEMBL | CHEMBL501134 |
| ChemSpider | 34106 |
| ChEBI | CHEBI:34970 |
| Wikipedia | Saxitoxin |
| HMDb | HMDB29368 |