ChEBI
  Marvin  07081010432D          

 25 24  0  0  1  0            999 V2000
   14.6394  -28.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9249  -28.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9249  -27.6524    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104  -27.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104  -26.4149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9249  -26.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6394  -26.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6394  -27.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3539  -26.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684  -26.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7828  -26.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4973  -26.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7828  -25.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4973  -24.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684  -24.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4959  -26.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4959  -25.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7815  -26.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670  -26.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3525  -26.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6381  -26.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3525  -27.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104  -28.8899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4959  -28.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2104  -29.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
M  END
> <ID>
CHEBI:15694

> <NAME>
(R)-S-lactoylglutathione

> <DEFINITION>
The S-[(R)-lactoyl] derivative of glutathione. It is an intermediate in the pyruvate metabolism.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11014; CHEBI:355; CHEBI:18678

> <SYNONYM>
S-lactoylglutathione; S-D-Lactoylglutathione; (R)-S-Lactoylglutathione

> <IUPAC_NAME>
S-[(2R)-2-hydroxypropanoyl]-gamma-L-glutamyl-L-cysteinylglycine

> <FORMULA>
C13H21N3O8S

> <MASS>
379.38600

> <MONOISOTOPIC_MASS>
379.10494

> <CHARGE>
0

> <SMILES>
C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI>
InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1

> <INCHIKEY>
VDYDCVUWILIYQF-CSMHCCOUSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1717478

> <CAS_REGISTRY_NUMBER>
25138-66-3

> <REAXYS_REGISTRY_NUMBER>
1717478

> <CHEMIDPLUS>
25138-66-3

> <KEGG_COMPOUND_ACCESSION>
C03451

> <KNAPSACK_ACCESSION>
C00019550

> <METACYC_ACCESSION>
S-LACTOYL-GLUTATHIONE

> <PUBMED_CITATION>
10397839; 3123469

$$$$