Marvin  09081319422D          

 35 36  0  0  0  0            999 V2000
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    5.7461   -4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -5.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -4.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -3.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -3.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -2.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4605   -6.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894   -6.1593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3184   -6.1593    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -3.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7445   -6.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6038   -5.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1735   -6.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8880   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1735   -7.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0888   -6.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -6.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -5.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -6.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -4.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1735   -4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912   -5.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 28  1  0  0  0  0
  2  5  1  0  0  0  0
  2 32  1  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
 10  4  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 23 12  1  0  0  0  0
 22 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 17  1  0  0  0  0
 17 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 22 16  2  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 34 23  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <ID>
CHEBI:8427

> <NAME>
probucol

> <DEFINITION>
A dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood.

> <STAR>
3

> <SYNONYM>
DH-581; Bisphenabid; Bisbid; Biphenabid; Acetone bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole; 4,4'- (Isopropylidenedithio)bis(2,6-di-tert-butylphenol)

> <IUPAC_NAME>
4,4'-(propane-2,2-diyldisulfanediyl)bis(2,6-di-tert-butylphenol)

> <INN>
probucolum; probucol; probucol; probucol

> <BRAND_NAME>
Superlipid; Serterol; Lurselle; Lorelco; Lesterol

> <FORMULA>
C31H48O2S2

> <MASS>
516.84200

> <MONOISOTOPIC_MASS>
516.30957

> <CHARGE>
0

> <SMILES>
CC(C)(Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C

> <INCHI>
InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3

> <INCHIKEY>
FYPMFJGVHOHGLL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
23288-49-5

> <REAXYS_REGISTRY_NUMBER>
2026253

> <CHEMIDPLUS>
23288-49-5

> <DRUGBANK_ACCESSION>
DB01599

> <KEGG_COMPOUND_ACCESSION>
C07373

> <KEGG_DRUG_ACCESSION>
D00476

> <LINCS_ACCESSION>
LSM-3617

> <WIKIPEDIA_ACCESSION>
Probucol

> <PUBMED_CITATION>
22305809; 23107872; 23167559; 23334712; 23363981; 23378294; 23443157; 23741215

$$$$