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CHEBI:214654 - 7-deoxy-desulfo-12-acetylcylindrospermopsin

ChEBI IDCHEBI:214654
ChEBI Name7-deoxy-desulfo-12-acetylcylindrospermopsin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC17H23N5O4
Net Charge0
Average Mass361.402
Monoisotopic Mass361.17500
SMILESCC(=O)O[C@H]1C[C@@H]2C[C@H](Cc3cc(=O)nc(=O)n3)NC3=NC[C@H]([C@H]1C)N32
InChIInChI=1S/C17H23N5O4/c1-8-13-7-18-16-19-10(3-11-5-15(24)21-17(25)20-11)4-12(22(13)16)6-14(8)26-9(2)23/h5,8,10,12-14H,3-4,6-7H2,1-2H3,(H,18,19)(H2,20,21,24,25)/t8-,10+,12+,13-,14+/m1/s1
InChIKeyMYFWFGYYCFRRTK-VMOOEMLUSA-N
Species of MetaboliteComponentSourceComments
Cylindrospermopsis raciborskii (ncbitaxon:77022) - DOI (10.1016/j.hal.2014.06.006)
ChEBI Ontology
Outgoing Relation(s)
7-deoxy-desulfo-12-acetylcylindrospermopsin (CHEBI:214654) is a pyridopyrimidine (CHEBI:38932)
IUPAC Name 
[(4S,5R,6S,8S,10R)-10-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1(11)-en-6-yl] acetate