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CHEBI:88044 - cylindrospermopsin zwitterion

ChEBI IDCHEBI:88044
ChEBI Namecylindrospermopsin zwitterion
Stars
DefinitionA zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin.
Last Modified17 September 2019
SubmitterGareth Owen
DownloadsMolfile
FormulaC15H21N5O7S
Net Charge0
Average Mass415.428
Monoisotopic Mass415.11617
SMILES[H][C@@]12C[C@H](OS(=O)(=O)[O-])[C@H](C)[C@@]3([H])C[NH+]=C(N[C@@]([H])([C@@H](O)c4cc(=O)nc(=O)n4)C1)N23
InChIInChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1
InChIKeyLHJPHMKIGRLKDR-VDPNAHCISA-N
Wikipedia
Roles Classification
Biological Role:
cyanotoxin  Any toxin produced by cyanobacteria (blue-green algae).
ChEBI Ontology
Outgoing Relation(s)
cylindrospermopsin zwitterion (CHEBI:88044) has role cyanotoxin (CHEBI:88048)
cylindrospermopsin zwitterion (CHEBI:88044) is a zwitterion (CHEBI:27369)
cylindrospermopsin zwitterion (CHEBI:88044) is tautomer of cylindrospermopsin (CHEBI:88046)
Incoming Relation(s)
cylindrospermopsin (CHEBI:88046) is tautomer of cylindrospermopsin zwitterion (CHEBI:88044)
IUPAC Name 
(2aS,3R,4S,5aS,7R)-7-[(R)-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-3-methyl-2,2a,3,4,5,5a,6,7-octahydro-1H-8,8b-diaza-1-azoniaacenaphthylen-4-yl sulfate
UniProt Name  Source
cylindrospermopsinUniProt
Manual XrefsDatabases
CylindrospermopsinWikipedia