ChEBI


 14 13  0  0  1  0  0  0  0  0  1 V2000
   21.1423  -11.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9748  -12.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1423  -10.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9748  -13.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4725  -11.8182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6400  -12.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3097  -12.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8074  -11.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3051  -12.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1377  -11.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1377  -10.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9702  -12.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9702  -13.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028  -11.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  1  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <ID>
CHEBI:17482

> <NAME>
L-cystathionine

> <DEFINITION>
A modified amino acid generated by enzymic means from L-homocysteine and L-serine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:21259; CHEBI:6205; CHEBI:13093

> <SYNONYM>
S-(beta-amino-beta-carboxyethyl)homocysteine; L-Cystathionine; L-(+)-Cystathionine; (R)-S-(2-amino-2-carboxyethyl)-L-Homocysteine

> <IUPAC_NAME>
L-cystathionine; (2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid

> <FORMULA>
C7H14N2O4S

> <MASS>
222.26314

> <MONOISOTOPIC_MASS>
222.06743

> <CHARGE>
0

> <SMILES>
N[C@@H](CCSC[C@H](N)C(O)=O)C(O)=O

> <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

> <CAS_REGISTRY_NUMBER>
56-88-2

> <REAXYS_REGISTRY_NUMBER>
2331423

> <KEGG_COMPOUND_ACCESSION>
C02291

> <KNAPSACK_ACCESSION>
C00007498

> <METACYC_ACCESSION>
CYSTATHIONINE

> <WIKIPEDIA_ACCESSION>
Cystathionine

> <PUBMED_CITATION>
1025897

$$$$