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CHEBI:142400 - saxitoxin acetate

ChEBI IDCHEBI:142400
ChEBI Namesaxitoxin acetate
Stars
DefinitionAn acetate salt that is the diacetate of the toxic alkaloid saxitoxin.
Last Modified8 October 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC10H17N7O4.2C2H4O2
Net Charge0
Average Mass419.395
Monoisotopic Mass419.17646
SMILESCC(=O)O.CC(=O)O.[H][C@@]12NC(=N)N[C@]13N(CCC3(O)O)C(=N)N[C@H]2COC(N)=O
InChIInChI=1S/C10H17N7O4.2C2H4O2/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6;2*1-2(3)4/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16);2*1H3,(H,3,4)/t4-,5-,10-;;/m0../s1
InChIKeyATZFJZKIYFVCKU-UIPPETONSA-N
ChEBI Ontology
Outgoing Relation(s)
saxitoxin acetate (CHEBI:142400) has part saxitoxin (CHEBI:34970)
saxitoxin acetate (CHEBI:142400) is a acetate salt (CHEBI:59230)
IUPAC Name 
acetic acid—[(3aS,4R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate (2/1)
Synonyms  Source
saxitoxin diacetateChEBI
[(3aS,4R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate acetate (1:2)IUPAC
Registry NumbersSources
Reaxys:31315074Reaxys
Citations