Neosaxitoxin

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Systematic / IUPAC Name: [(3aS,4R,10aS)-2-Amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

ID: Reference8280

Other Names: 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2-amino-4-((aminocarbonyl)oxy)methyl-3a,4,5,6,8,9-hexahydro-5-hydroxy-6-imino-, (3aS,4R,10aS)-;
[(R,7aS,7bS)-2-Amino-7,7-trihydroxy--imino-H,H,H,1H,5H,6H,7H,7bH-pyrrolo[1,2-c]purin--yl]methyl carbamate

Formula: C10H17N7O5

Class: Natural Toxins

Spectral Data

Neosaxitoxin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 1
No. of Spectra 2467
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 10/30/2018 7:16:42 AM
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Identificators

InChI InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1
InChI Key PPEKGEBBBBNZKS-HGRQIUPRSA-N
Canonical SMILES C1CN2C(=N)N(C(C3C2(C1(O)O)NC(=N3)N)COC(=O)N)O
CAS
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Other Names 1H,10H-Pyrrolo(1,2-c)purine-10,10-diol, 2-amino-4-((aminocarbonyl)oxy)methyl-3a,4,5,6,8,9-hexahydro-5-hydroxy-6-imino-, (3aS,4R,10aS)-;
[(R,7aS,7bS)-2-Amino-7,7-trihydroxy--imino-H,H,H,1H,5H,6H,7H,7bH-pyrrolo[1,2-c]purin--yl]methyl carbamate

In Other Databases

HMDb HMDB29369
PubChem 21117946
DrugBank DB12989
KEGG C17208
Wikipedia Neosaxitoxin
ChemSpider 19975931