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CHEBI:214660 - 7-deoxy-desulfo-cylindrospermopsin

ChEBI IDCHEBI:214660
ChEBI Name7-deoxy-desulfo-cylindrospermopsin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC15H21N5O3
Net Charge0
Average Mass319.365
Monoisotopic Mass319.16444
SMILESC[C@@H]1[C@H]2CN=C3N[C@@H](Cc4cc(=O)nc(=O)n4)C[C@@H](C[C@@H]1O)N32
InChIInChI=1S/C15H21N5O3/c1-7-11-6-16-14-17-8(3-10(20(11)14)5-12(7)21)2-9-4-13(22)19-15(23)18-9/h4,7-8,10-12,21H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,22,23)/t7-,8+,10+,11-,12+/m1/s1
InChIKeyHKUZFYRVEQYWCO-GATYQTQLSA-N
Species of MetaboliteComponentSourceComments
Cylindrospermopsis raciborskii (ncbitaxon:77022) - DOI (10.1016/j.hal.2014.06.006)
ChEBI Ontology
Outgoing Relation(s)
7-deoxy-desulfo-cylindrospermopsin (CHEBI:214660) is a pyridopyrimidine (CHEBI:38932)
IUPAC Name 
6-[[(4S,5R,6S,8S,10R)-6-hydroxy-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-10-yl]methyl]-1H-pyrimidine-2,4-dione
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9422531ChemSpider