| SpectraBase Spectrum ID |
AgU1slteUD6 |
| Name |
Inosine |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
12712-98-0
132953-54-9
28861-88-3
4181-51-5
58-63-9 |
| ChEBI ID |
17596 |
| Comments |
saturated N/A inosine - vendor: Sigma i4125; 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 |
C10 H12 N4 O5 |
| IUPAC Name |
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin-6-one; 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one; 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purin-6-one |
| InChI |
InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 |
| InChIKey |
UGQMRVRMYYASKQ-KQYNXXCUSA-N |
| KEGG Compound ID |
C00294 |
| KEGG Pathways |
PATH: map00230 Purine metabolism |
| PubChem Compound ID |
6021 |
| SMILES |
C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O |
| Source File Reference |
bmse000098 |
