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CHEBI:227261 - MGA-787

ChEBI IDCHEBI:227261
ChEBI NameMGA-787
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H50N5O14S3
Net Charge+1
Average Mass788.941
Monoisotopic Mass788.25109
SMILESC=C(C)C(O)CC/C(C)=C\CN(CCCC(C(=O)NC(C)C(OS(=O)(=O)O)c1ccc(OS(=O)(=O)O)c(COS(=O)(=O)O)c1)[N+](C)(C)C)C(=N)N
InChIInChI=1S/C29H49N5O14S3/c1-19(2)25(35)12-10-20(3)14-16-33(29(30)31)15-8-9-24(34(5,6)7)28(36)32-21(4)27(48-51(43,44)45)22-11-13-26(47-50(40,41)42)23(17-22)18-46-49(37,38)39/h11,13-14,17,21,24-25,27,35H,1,8-10,12,15-16,18H2,2-7H3,(H6-,30,31,32,36,37,38,39,40,41,42,43,44,45)/p+1/b20-14-
InChIKeyUWTXKITXALYADV-ZHZULCJRSA-O
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (30556994)
ChEBI Ontology
Outgoing Relation(s)
MGA-787 (CHEBI:227261) is a aryl sulfate (CHEBI:37919)
IUPAC Name 
[5-[carbamimidoyl-[(2Z)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]amino]-1-oxo-1-[[1-sulooxy-1-[4-sulooxy-3-(sulooxymethyl)phenyl]propan-2-yl]amino]pentan-2-yl]-trimethylazanium