| SpectraBase Spectrum ID |
6kQOVVwyxDR |
| Name |
Xanthine |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
16819-86-6
28522-58-9
33669-67-9
42911-15-9
6050-36-8
6053-41-4
69-89-6 |
| ChEBI ID |
17712 |
| Comments |
saturated N/A xanthine - vendor: Sigma x0626; 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 |
C5 H4 N4 O2 |
| IUPAC Name |
3,7-dihydropurine-2,6-quinone; 3,7-dihydropurine-2,6-dione |
| InChI |
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) |
| InChIKey |
LRFVTYWOQMYALW-UHFFFAOYSA-N |
| KEGG Compound ID |
C00385 |
| KEGG Pathways |
PATH: map00230 Purine metabolism |
| PubChem Compound ID |
1188 |
| SMILES |
C1=NC2=C(N1)C(=O)NC(=O)N2 |
| Source File Reference |
bmse000127 |
