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CHEBI:167200 - fumisoquin B zwitterion

ChEBI IDCHEBI:167200
ChEBI Namefumisoquin B zwitterion
Stars
DefinitionA zwitterion obtained by transfer of a proton from the sulfate to the amino group of fumisoquin B; major species at pH 7.3.
Last Modified21 January 2021
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC13H16N2O8S
Net Charge0
Average Mass360.344
Monoisotopic Mass360.06274
SMILES[H][C@@]12[C@H](O)c3ccc(OS(=O)(=O)[O-])c(O)c3CN1C(=O)[C@@H]([NH3+])C[C@@H]2O
InChIInChI=1S/C13H16N2O8S/c14-7-3-8(16)10-12(18)5-1-2-9(23-24(20,21)22)11(17)6(5)4-15(10)13(7)19/h1-2,7-8,10,12,16-18H,3-4,14H2,(H,20,21,22)/t7-,8-,10+,12+/m0/s1
InChIKeyBGFQBPLLFWLCBB-ZOWUKKRWSA-N
ChEBI Ontology
Outgoing Relation(s)
fumisoquin B zwitterion (CHEBI:167200) is a zwitterion (CHEBI:27369)
fumisoquin B zwitterion (CHEBI:167200) is tautomer of fumisoquin B (CHEBI:167214)
Incoming Relation(s)
fumisoquin B (CHEBI:167214) is tautomer of fumisoquin B zwitterion (CHEBI:167200)
IUPAC Name 
(1S,3S,11R,11aR)-3-azaniumyl-1,7,11-trihydroxy-4-oxo-1,3,4,6,11,11a-hexahydro-2H-pyrido[1,2-b]isoquinolin-8-yl sulfate
Synonym  Source
(1S,3S,11R,11aR)-3-azaniumyl-1,7,11-trihydroxy-4-oxo-1H,2H,3H,4H,6H,11H,11aH-pyrido[1,2-b]isoquinolin-8-yl sulfateIUPAC
UniProt Name  Source
fumisoquin BUniProt
Citations