Marvin  01261020072D          

  8  7  0  0  0  0            999 V2000
   -0.3636    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -0.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0061   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    1.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -1.0343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7166    0.2673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -0.2407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <ID>
CHEBI:18320

> <NAME>
1,4-dithiothreitol

> <DEFINITION>
The threo-diastereomer of 1,4-dimercaptobutane-2,3-diol.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:23854; CHEBI:4664; CHEBI:11174

> <SYNONYM>
threo-1,4-Dimercapto-2,3-butanediol; rac-Dithiothreitol; DTT; DTL; DL-threo-1,4-Dimercapto-2,3-butanediol; Dithiotreitol; Dithiothreitol; Cleland's reagent; 1,4-dithiothreitol; 1,4-Dithiothreitol; (R*,R*)-1,4-dimercapto-2,3-butanediol

> <IUPAC_NAME>
rel-(2R,3R)-1,4-disulfanylbutane-2,3-diol

> <FORMULA>
C4H10O2S2

> <MASS>
154.25100

> <MONOISOTOPIC_MASS>
154.01222

> <CHARGE>
0

> <SMILES>
OC(CS)C(O)CS

> <INCHI>
InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2

> <INCHIKEY>
VHJLVAABSRFDPM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
8144556

> <CAS_REGISTRY_NUMBER>
3483-12-3

> <CHEMIDPLUS>
3483-12-3

> <DRUGBANK_ACCESSION>
DB04447

> <KEGG_COMPOUND_ACCESSION>
C00265

> <LINCS_ACCESSION>
LSM-36870

> <NIST_CHEMISTRY_WEBBOOK>
3483-12-3

> <PUBMED_CITATION>
16901854; 18022205; 23673948; 24124079; 7592847

$$$$