Tetrodotoxin

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Systematic / IUPAC Name: 3-Amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11 01,6]tetradec-3-ene-5,9,12,13,14-pentol

ID: Reference8272

Other Names: Octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol;
5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol, octahydro-12-(hydroxymethyl)-2-imino-, (4R,4aR,5R,7S,9S,10S,10aR,11S,12S)-

Formula: C11H17N3O8

Class: Natural Toxins

Spectral Data

Tetrodotoxin 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 491
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 10/25/2018 10:13:43 AM
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Identificators

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)
InChI Key CFMYXEVWODSLAX-UHFFFAOYSA-N
Canonical SMILES C(C1(C2C3C(N=C(NC34C(C1OC(C4O)(O2)O)O)N)O)O)O
CAS
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Other Names Octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol;
5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol, octahydro-12-(hydroxymethyl)-2-imino-, (4R,4aR,5R,7S,9S,10S,10aR,11S,12S)-

In Other Databases

KEGG C11692
ChemSpider 3688100
PubChem 4490623
Wikipedia Tetrodotoxin