| SpectraBase Spectrum ID |
EdZxSpzEdo0 |
| Name |
L-Isoleucine |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
7004-09-3
73-32-5 |
| ChEBI ID |
17191 |
| Comments |
100 mM L-isoleucine - vendor: Sigma i2752; 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 |
C6H13NO2 |
| IUPAC Name |
(2S,3S)-2-amino-3-methyl-pentanoic acid |
| InChI |
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 |
| InChIKey |
AGPKZVBTJJNPAG-WHFBIAKZSA-N |
| KEGG Compound ID |
C00407 |
| KEGG Pathways |
PATH: map00280 Valine, leucine and isoleucine degradation
PATH: map00290 Valine, leucine and isoleucine biosynthesis
PATH: map00960 Alkaloid biosynthesis II
PATH: map00970 Aminoacyl-tRNA biosynthesis
PATH: map02010 ABC transporters - General |
| PubChem Compound ID |
6306 |
| SMILES |
CCC(C)C(C(=O)O)N |
| Source File Reference |
bmse000041 |
