4-EPITETRODOTOXIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C11H17N3O8
Molecular Weight	319.268
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

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

InChI

InChIKey=CFMYXEVWODSLAX-PZKHIREQSA-N

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

HIDE SMILES / InChI

Molecular Formula	C11H17N3O8
Molecular Weight	319.268
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	9 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:35:15 GMT 2025` Edited by `admin` on `Mon Mar 31 23:35:15 GMT 2025`
Record UNII	C67VJ061IS
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

4-EPITETRODOTOXIN

Common Name

English

4-EPI-TETRODOTOXIN

Preferred Name

English

5,9:7,10A-DIMETHANO-10AH-(1,3)DIOXOCINO(6,5-D)PYRIMIDINE-4,7,10,11,12-PENTOL, OCTAHYDRO-12-(HYDROXYMETHYL)-2-IMINO-, (4S-(4.ALPHA.,4A.BETA.,5.BETA.,7.BETA.,9.BETA.,10.BETA.,10A.ALPHA.,11R*,12R*))-

Systematic Name

English

TETRODOTOXIN, (4.BETA.)-

Common Name

English

(4S,4AR,5R,7S,9S,10S,10AR,11S,12S)-2-AMINO-3,4,4A,5,9,10-HEXAHYDRO-12-(HYDROXYMETHYL)-5,9:7,10A-DIMETHANO-10AH-(1,3)DIOXOCINO(6,5-D)PYRIMIDINE-4,7,10,11,12-PENTOL

Systematic Name

English

5,9:7,10A-DIMETHANO-10AH-(1,3)DIOXOCINO(6,5-D)PYRIMIDINE-4,7,10,11,12-PENTOL, 2-AMINO-3,4,4A,5,9,10-HEXAHYDRO-12-(HYDROXYMETHYL)-, (4S,4AR,5R,7S,9S,10S,10AR,11S,12S)-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID401019840

Created by admin on Mon Mar 31 23:35:15 GMT 2025 , Edited by admin on Mon Mar 31 23:35:15 GMT 2025

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PUBCHEM

5311477

Created by admin on Mon Mar 31 23:35:15 GMT 2025 , Edited by admin on Mon Mar 31 23:35:15 GMT 2025

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FDA UNII

C67VJ061IS

Created by admin on Mon Mar 31 23:35:15 GMT 2025 , Edited by admin on Mon Mar 31 23:35:15 GMT 2025

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CAS

98242-82-1

Created by admin on Mon Mar 31 23:35:15 GMT 2025 , Edited by admin on Mon Mar 31 23:35:15 GMT 2025

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