| SpectraBase Spectrum ID |
IlCIe1MbXMz |
| Name |
Adenine |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
22051-90-7
42911-33-1
42911-34-2
520-75-2
73-24-5 |
| ChEBI ID |
16708 |
| Comments |
100 mM adenine - vendor: Sigma a8626; Solvent: D2O; Temperature=298 K, pH=3.0; 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 |
C5H5N5 |
| IUPAC Name |
7H-purin-6-amine |
| InChI |
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) |
| InChIKey |
GFFGJBXGBJISGV-UHFFFAOYSA-N |
| KEGG Compound ID |
C00147 |
| KEGG Pathways |
PATH: map00220 Urea cycle and metabolism of amino groups
PATH: map00230 Purine metabolism |
| PubChem Compound ID |
190 |
| SMILES |
C1=NC2=C(N1)C(=NC=N2)N |
| Source File Reference |
bmse000060 |
