| SpectraBase Spectrum ID |
8tNe9ulRFxT |
| Name |
Xanthosine |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
146-80-5 |
| ChEBI ID |
18107 |
| Comments |
100 mM xanthosine - vendor: Sigma x0750; Solvent: D2O; Temperature=298 K, pH=10.5; NMR Reference: 500 uM DSS; Bruker DMX 400MHz
(Data collected by Madison Metabolomics Consortium) |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C10 H12 N4 O6 |
| IUPAC Name |
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purine-2,6-quinone; 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione; 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-2,6-dione |
| InChI |
InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 |
| InChIKey |
UBORTCNDUKBEOP-UUOKFMHZSA-N |
| KEGG Compound ID |
C01762 |
| KEGG Pathways |
PATH: map00230 Purine metabolism |
| PubChem Compound ID |
64959 |
| SMILES |
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O |
| Source File Reference |
bmse000128 |
