cystathionine   

GtoPdb Ligand ID: 5173

Synonyms: L-cystathionine
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 151.94
Molecular weight 222.07
XLogP -3.21
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NC(C(=O)O)CCSCC(C(=O)O)N
Isomeric SMILES N[C@H](C(=O)O)CCSC[C@@H](C(=O)O)N
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
InChI Key ILRYLPWNYFXEMH-WHFBIAKZSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
Synonyms
L-cystathionine
Database Links
CAS Registry No. 56-88-2
ChEBI CHEBI:17482
GtoPdb PubChem SID 178101863
PubChem CID 439258
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Wikipedia Cystathionine