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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 7-deoxy-desulfo-12-acetylcylindrospermopsin
ChEBI ID CHEBI:214654
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C17H23N5O4
Net Charge 0
Average Mass 361.402
Monoisotopic Mass 361.17500
InChI InChI=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
InChIKey MYFWFGYYCFRRTK-VMOOEMLUSA-N
SMILES O=C1NC(=O)C=C(N1)C[C@@H]2NC3=NC[C@H]4N3[C@@H](C2)C[C@H](OC(=O)C)[C@@H]4C
Metabolite of Species Details
Cylindrospermopsis raciborskii (NCBI:txid77022) See: DOI
ChEBI Ontology
Outgoing 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