Mrv0541 03241413342D          

 28 31  0  0  0  0            999 V2000
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    2.3060   -3.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5944   -2.3105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5944   -3.9537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8830   -2.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -3.5429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2085   -4.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8716   -4.5674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2506   -4.5674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3840   -4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7911   -5.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0102   -3.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -3.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  9  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 10 13  1  0  0  0  0
 13 11  1  0  0  0  0
  7 12  1  1  0  0  0
 11 14  2  0  0  0  0
 10 15  1  1  0  0  0
 10 16  1  6  0  0  0
  9 17  1  6  0  0  0
  7 18  1  0  0  0  0
 18  3  1  0  0  0  0
 18 20  1  1  0  0  0
  6 21  1  6  0  0  0
  2 22  1  6  0  0  0
  3 23  1  1  0  0  0
  8 24  1  6  0  0  0
  4 25  1  6  0  0  0
  8 26  1  1  0  0  0
  4 27  1  6  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
 11 12  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  1  1  0  0  0
M  END
> <ID>
CHEBI:9506

> <NAME>
tetrodotoxin

> <DEFINITION>
A quinazoline alkaloid that is a marine toxin isolated from fish such as puffer fish. It has been shown to exhibit potential neutotoxicity due to its ability to block voltage-gated sodium channels.

> <STAR>
3

> <SYNONYM>
TTX; tetrodotoxine; Tetrodotoxin; tetrodontoxin; tarichatoxin; spheroidine; octahydro-12-(hydroxymethyl)-2-imino-5,9:7,10a-dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol; maculotoxin; fugu poison; BJT 1; Babylonia japonica toxin 1

> <IUPAC_NAME>
(1R,5R,6R,7R,9S,11R,12R,13S,14S)-14-(hydroxymethyl)-3-imino-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1(7,11).0(1,6)]tetradecane-5,9,12,13,14-pentol

> <FORMULA>
C11H17N3O8

> <MASS>
319.26800

> <MONOISOTOPIC_MASS>
319.10156

> <CHARGE>
0

> <SMILES>
OC[C@@]1(O)[C@H]2O[C@@]3(O)O[C@@H]1[C@@H]1[C@@H](O)NC(=N)N[C@]1([C@H]2O)[C@@H]3O

> <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)/t2-,3+,4-,5+,6-,7+,9+,10-,11+/m1/s1

> <INCHIKEY>
CFMYXEVWODSLAX-QYIGHCJRSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
4156319

> <CAS_REGISTRY_NUMBER>
4368-28-9

> <REAXYS_REGISTRY_NUMBER>
6072946

> <CHEMIDPLUS>
4368-28-9

> <DRUGBANK_ACCESSION>
DB05232

> <KEGG_COMPOUND_ACCESSION>
C11692

> <KNAPSACK_ACCESSION>
C00055525

> <METACYC_ACCESSION>
CPD-19561

> <WIKIPEDIA_ACCESSION>
Tetrodotoxin

> <AGRICOLA_CITATION>
IND607175662

> <PUBMED_CITATION>
11024497; 22163187; 22412801; 22798951; 23261990; 23661608; 23866757; 23980434; 24121556; 24295175; 24566728; 28648727; 28817087; 31029635; 31833474; 31985136; 32210160; 32415408; 32625458; 32849450; 33276679; 33450969; 33540777; 33651884; 33805908; 33807311; 33830775; 33913398; 33955768; 34067828; 34207879; 34209313; 34273772; 34357955; 34357968; 34437388; 34454925; 9559733

$$$$