John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=DvZVIcx4Rav SpectraBase Spectrum ID=2BoZaiTqrxJ

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4-Guanidinobutyric acid
SpectraBase Compound ID DvZVIcx4Rav
InChI InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N
Mol Weight 145.16 g/mol
Molecular Formula C5H11N3O2
Exact Mass 145.085127 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 2BoZaiTqrxJ
Name 4-Guanidinobutyric acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 463-00-3
ChEBI ID 15728
Comments 100 mM 4-Guanidinobutyric acid - Sigma-Aldrich Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C5 H11 N3 O2
IUPAC Name 4-(diaminomethylideneamino)butanoic acid; 4-guanidinobutyric acid; 4-guanidinobutanoic acid
InChI InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N
KEGG Compound ID C01035
KEGG Pathways PATH: ko00220 Urea cycle and metabolism of amino groups
PubChem Compound ID 500
SMILES C(CC(=O)O)CN=C(N)N
Source File Reference bmse000344
SpectraBase Batch ID AFbKFEUnk82