| SpectraBase Spectrum ID |
JcVaGUodgVf |
| Name |
Thiamin |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
59-43-8 |
| ChEBI ID |
18385 |
| Comments |
100 mM Thiamin - Sigma T4625; 100 % D2O 50 mM sodium phosphate 500 uM sodium azide 500 uM DSS - pH 7.4, temperature 298 K |
| Copyright |
Database Compilation Copyright © 2021-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley. |
| Formula |
C12 H17 N4 O S |
| IUPAC Name |
2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol; 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl]ethanol |
| InChI |
InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 |
| InChIKey |
JZRWCGZRTZMZEH-UHFFFAOYSA-N |
| KEGG Compound ID |
C00378 |
| KEGG Pathways |
PATH: map00730 Thiamine metabolism
PATH: map02010 ABC transporters û General |
| PubChem Compound ID |
1130 |
| SMILES |
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO |
| Source File Reference |
bmse000274 |
