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L-Homocitrulline
SpectraBase Compound ID 6WVrqXLKwfE
InChI InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N
Mol Weight 189.22 g/mol
Molecular Formula C7H15N3O3
Exact Mass 189.111341 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID Bulrhvtf5yX
Name L-Homocitrulline
Acquisition Mode SIMULTANEOUS
CAS Registry Number 1190-49-4
ChEBI ID 17443
Comments 100 mM L-homocitrulline - Sigma-Aldrich Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C7 H15 N3 O3
IUPAC Name (2S)-2-amino-6-(carbamoylamino)hexanoic acid; (2S)-2-amino-6-ureido-hexanoic acid; (2S)-2-amino-6-ureidohexanoic acid; (2S)-2-amino-6-(aminocarbonylamino)hexanoic acid
InChI InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N
KEGG Compound ID C02427
PubChem Compound ID 65072
SMILES C(CCNC(=O)N)CC(C(=O)O)N; C(CCNC(=O)N)C[C@@H](C(=O)O)N
Source File Reference bmse000442