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Allantoin
SpectraBase Compound ID 9ZGpbFCBYpv
InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
InChIKey POJWUDADGALRAB-UHFFFAOYSA-N
Mol Weight 158.12 g/mol
Molecular Formula C4H6N4O3
Exact Mass 158.04399 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 8w7sou6qXJs
Name Allantoin
Acquisition Mode SIMULTANEOUS
CAS Registry Number 58308-55-7; 37305-69-4; 97-59-6
ChEBI ID 15676
Comments Saturated Allantoin - Sigma-Aldrich; Solvent D2O; Buffer sodium phosphate Cytocide sodium azide ; Reference DSS; pH 7.4, temperature 298 K; Data source: Madison Metabolomics Consortium
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C4 H6 N4 O3
IUPAC Name (2,5-dioxoimidazolidin-4-yl)urea; (2,5-diketoimidazolidin-4-yl)urea; (2,5-dioxo-4-imidazolidinyl)urea
InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
InChIKey POJWUDADGALRAB-UHFFFAOYSA-N
KEGG Compound ID C01551
PubChem Compound ID 204
SMILES C1(C(=O)NC(=O)N1)NC(=O)N
Source File Reference bmse000437