EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:142400 - saxitoxin acetate

Default Structure
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
[(3aS,4R,10aS)-10,10-dihydroxy-2,6-diiminooctahydro-1H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate acetate (1:2)IUPAC
saxitoxin diacetateChEBI
Registry NumbersSources
Reaxys:31315074Reaxys
Citations