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13072-89-4 | 6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol, 2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-, (4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-
CAS No: 13072-89-4 Catalog No: AG000UV1 MDL No:
Product Description
Catalog Number:
AG000UV1
Chemical Name:
6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol, 2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-, (4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-
CAS Number:
13072-89-4
Molecular Formula:
C11H14N2O2
Molecular Weight:
206.2411
IUPAC Name:
(2S,3S,4S,5R,11S,12S)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol
InChI:
InChI=1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2?,3-,4?,5+,6?,7+,9+,10-,11+/m1/s1
InChI Key:
STNXQECXKDMLJK-NLWUVLGBSA-N
SMILES:
OC[C@@]1(C)CN(NC1=O)c1ccccc1
Properties
Complexity:
574
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
301.091g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
301.255g/mol
Monoisotopic Mass:
301.091g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
159A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-4.9
Literature
| Title | Journal |
|---|---|
| Examination of transformation among tetrodotoxin and its analogs in the living cultured juvenile puffer fish, kusafugu, Fugu niphobles by intramuscular administration. | Toxicon : official journal of the International Society on Toxinology 20081101 |
| The TTX metabolite 4,9-anhydro-TTX is a highly specific blocker of the Na(v1.6) voltage-dependent sodium channel. | American journal of physiology. Cell physiology 20070801 |
| Formation of tetracycline degradation products in chicken and pig meat under different thermal processing conditions. | Journal of agricultural and food chemistry 20070530 |
| Identification of 4-S-Cysteinyltetrodotoxin from the liver of the puffer fish, Fugu pardalis, and formation of thiol adducts of tetrodotoxin from 4,9-anhydrotetrodotoxin. | Chemical research in toxicology 20050501 |
| Identification of tetrodotoxin and fish species in a dried dressed fish fillet implicated in food poisoning. | Journal of food protection 20020201 |
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