John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=28QkaoclnqQ SpectraBase Spectrum ID=10k9eSjjzPd

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L-Cystathionine
SpectraBase Compound ID 28QkaoclnqQ
InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKey ILRYLPWNYFXEMH-WHFBIAKZSA-N
Mol Weight 222.26 g/mol
Molecular Formula C7H14N2O4S
Exact Mass 222.067429 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 10k9eSjjzPd
Name L-Cystathionine
Acquisition Mode SIMULTANEOUS
CAS Registry Number 56-88-2
ChEBI ID 17482
Comments saturated N/A l-cystathionine - vendor: Sigma c7505; 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)
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Formula C7 H14 N2 O4 S
IUPAC Name (2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]thio-butanoic acid; (2S)-2-amino-4-[(2S)-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid
InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKey ILRYLPWNYFXEMH-WHFBIAKZSA-N
KEGG Compound ID C02291
KEGG Pathways PATH: map00260 Glycine, serine and threonine metabolism PATH: map00271 Methionine metabolism
PubChem Compound ID 439698
SMILES C(CSCC(C(=O)O)N)C(C(=O)O)N
Source File Reference bmse000033
SpectraBase Batch ID FP05Tr6WhO6