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Alanine
SpectraBase Compound ID 4ACLFfxrvGI
InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChIKey QNAYBMKLOCPYGJ-REOHCLBHSA-N
Mol Weight 89.09 g/mol
Molecular Formula C3H7NO2
Exact Mass 89.047678 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID CsZ2LhK3K7e
Name L-Alanine
Acquisition Mode SIMULTANEOUS
CAS Registry Number 115967-49-2 170805-71-7 56-41-7 6898-94-8
ChEBI ID 16977
Comments 100 mM L-alanine - vendor: Sigma a7627; 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 C3H7NO2
IUPAC Name (2S)-2-aminopropanoic acid
InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChIKey QNAYBMKLOCPYGJ-REOHCLBHSA-N
KEGG Compound ID C00041
KEGG Pathways PATH: map00252 Alanine and aspartate metabolism PATH: map00272 Cysteine metabolism PATH: map00430 Taurine and hypotaurine metabolism PATH: map00450 Selenoamino acid metabolism PATH: map00473 D-Alanine metabolism PATH: map00710 Carbon fixation PATH: map00720 Reductive carboxylate cycle (CO2 fixation) PATH: map00970 Aminoacyl-tRNA biosynthesis
PubChem Compound ID 5950
SMILES CC(C(=O)O)N
Source File Reference bmse000028