Cylindrospermopsin

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Systematic / IUPAC Name: (2aS,3R,4S,5aS,7R)-7-[(R)-(2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)(hydroxy)methyl]-3-methyl-2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylen-4-yl hydrogen sulfate

ID: Reference8289

Other Names: (-)-Cylindrospermopsin;
(2aS,3R,4S,5aS,7R)-7-[(R)-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-3-methyl-2a,3,4,5,5a,6,7,8-octahydro-2H-1,8,8b-triazaacenaphthylen-4-yl hydrogen sulfate;
6-[(R)-Hydroxy[(2as,3R,4S,5as,7R)-2,2a,3,4,5,5a,6,7-octahydro-3-methyl-4-(sulfooxy)-1H-1,8,8b-triazaacenaphthylen-7-yl]methyl]-2,4(1H,3H)-pyrimidinedione

Formula: C15H21N5O7S

Class: Natural Toxins

Spectral Data

Cylindrospermopsin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion with FAIMS
No. of Spectral Trees 1
No. of Spectra 82
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 10/30/2018 7:48:18 AM
View Mass Spec Data > >

Identificators

InChI InChI=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
InChI Key LHJPHMKIGRLKDR-VDPNAHCISA-N
Canonical SMILES CC1C(CC2CC(NC3=NCC1N23)C(C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O
CAS
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Other Names (-)-Cylindrospermopsin;
(2aS,3R,4S,5aS,7R)-7-[(R)-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl]-3-methyl-2a,3,4,5,5a,6,7,8-octahydro-2H-1,8,8b-triazaacenaphthylen-4-yl hydrogen sulfate;
6-[(R)-Hydroxy[(2as,3R,4S,5as,7R)-2,2a,3,4,5,5a,6,7-octahydro-3-methyl-4-(sulfooxy)-1H-1,8,8b-triazaacenaphthylen-7-yl]methyl]-2,4(1H,3H)-pyrimidinedione

In Other Databases

KEGG C19999
PubChem 42628600
ChemSpider 26396261
Wikipedia Cylindrospermopsin
ChEBI CHEBI:88044; CHEBI:88046
ChEMBL CHEMBL1722002