| SpectraBase Spectrum ID |
159lEMcyAFy |
| Name |
(+)-Biotin |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
56846-45-8 |
| ChEBI ID |
15956 |
| Comments |
100 mM (+)-Biotin - vendor: Aldrich 07112KY; 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 |
C10H16N2O3S |
| IUPAC Name |
5-[(1R,5S,6S)-3-oxo-7-thia-2,4-diazabicyclo[3.3.0]oct-6-yl]pentanoic acid |
| InChI |
InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 |
| InChIKey |
YBJHBAHKTGYVGT-ZKWXMUAHSA-N |
| KEGG Compound ID |
C00120 |
| KEGG Pathways |
PATH: map00780 Biotin metabolism |
| PubChem Compound ID |
171548 |
| SMILES |
C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2 |
| Source File Reference |
bmse000227 |
