| SpectraBase Spectrum ID |
8msw21Y0ncX |
| Name |
Caffeine |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
58-08-2 |
| ChEBI ID |
27732 |
| Comments |
saturated N/A Caffeine - vendor: Sigma C-0750; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; 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 |
C8H10N4O2 |
| IUPAC Name |
1,3,7-trimethylpurine-2,6-quinone; 1,3,7-trimethylpurine-2,6-dione |
| InChI |
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
| InChIKey |
RYYVLZVUVIJVGH-UHFFFAOYSA-N |
| KEGG Compound ID |
C07481 |
| PubChem Compound ID |
2519 |
| SMILES |
CN1C=NC2=C1C(=O)N(C(=O)N2C)C |
| Source File Reference |
bmse000206 |
