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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:01 UTC

HMDB ID

HMDB0015537

Secondary Accession Numbers

HMDB15537

Metabolite Identification

Common Name

Probucol

Description

Probucol is only found in individuals that have used or taken this drug. It is a drug used to lower LDL and HDL cholesterol yet has little effect on serum-triglyceride or VLDL cholesterol. (From Martindale, The Extra Pharmacopoeia, 30th ed, p993).Probucol lowers serum cholesterol by increasing the fractional rate of low-density lipoprotein (LDL) catabolism in the final metabolic pathway for cholesterol elimination from the body. Additionally, probucol may inhibit early stages of cholesterol biosynthesis and slightly inhibit dietary cholesterol absorption. Recent information suggests that probucol may inhibit the oxidation and tissue deposition of LDL cholesterol, thereby inhibiting atherogenesis. It appears to inhibits ABCA1-mediated cellular lipid efflux.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02041420332D          

 35 36  0  0  0  0            999 V2000
    5.7461   -5.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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   -3.6842    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   -6.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3184   -6.1592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4590   -5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1735   -4.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
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 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

HMDB0015537
     RDKit          3D
Probucol
 83 84  0  0  0  0  0  0  0  0999 V2000
    0.0352   -0.9888    2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 83  1  0
M  END


  Mrv0541 02041420332D          

 35 36  0  0  0  0            999 V2000
    5.7461   -5.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -4.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
> <DATABASE_ID>
HMDB0015537

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
FYPMFJGVHOHGLL-UHFFFAOYSA-N

> <FORMULA>
C31H48O2S2

> <MOLECULAR_WEIGHT>
516.842

> <EXACT_MASS>
516.30957216

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
62.347192486673634

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenol

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
10.569524170333334

> <ALOGPS_LOGS>
-7.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.892970349520102

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.290910357703329

> <JCHEM_PKA_STRONGEST_BASIC>
-5.084481276417283

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
159.25900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
probucol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015537
     RDKit          3D
Probucol
 83 84  0  0  0  0  0  0  0  0999 V2000
    0.0352   -0.9888    2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    0.4952    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    1.0652    2.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.9215    0.2225 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    0.4613   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    1.3404    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    0.9507    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636    1.8557    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    2.0814   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    3.1694    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    1.2686    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -0.3119   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328   -0.6378   -0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -1.2110   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -2.5680   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -2.5508   -2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -3.2718   -1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -3.3806   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -0.7890   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    1.3018    2.3369 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.8963    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    1.4570    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    1.1793    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4610    1.8218    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    2.6859    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757    2.6232    2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4811    0.7174    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170    0.3012   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    0.0619   -1.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -0.2764   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -1.2154   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -0.5568   -3.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -2.3970   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -1.7383   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.0409    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -1.5481    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -1.2545    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -1.3037    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    2.1549    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.0306    3.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.5249    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    2.3288    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075    1.9916   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    3.1570   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946    1.4386   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    2.8942    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    3.7033    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    3.8044    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    2.1210    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1583    0.8028    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612    0.5991    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -1.5339   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -3.0548   -3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -1.4755   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775   -3.1386   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -4.2473   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -3.4166   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -2.6692   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -2.8083    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241   -3.8310   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011   -4.2579    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -1.4647   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    2.1363    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7179    2.0938   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6559    3.4536    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603    3.2188   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864    2.9808    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7172    3.5097    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464    1.9634    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9519    0.4567    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308   -0.1744    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2543    1.0467    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546   -0.5189   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352   -0.5310   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    0.4938   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -1.1693   -3.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -3.3017   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304   -2.5975   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -2.2940   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -2.2687   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -2.4870   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.9358   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.4250   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  2  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  2  0
 19  5  1  0
 35 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  6 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 22 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 04-FEB-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-FEB-14         0                                  
HETATM    1  C   UNK     0      10.726 -10.727   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.726  -9.187   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.393  -9.187   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.393 -10.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.060  -8.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.393  -6.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.726  -6.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.060  -6.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.060  -5.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.060 -11.497   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      14.727 -11.497   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0      17.394 -11.497   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      18.723 -10.820   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.723  -9.280   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.390  -9.280   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.390 -10.820   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.056  -8.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.390  -6.200   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.723  -6.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.056  -6.970   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.056  -5.430   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.056 -11.590   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.060 -10.727   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.724 -11.590   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.057 -10.820   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.724 -13.130   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.432 -12.478   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.392 -11.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.392 -13.037   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.059 -10.727   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.752 -12.515   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.392  -8.417   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      22.724  -8.510   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      15.290  -9.394   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.830  -9.394   0.000  0.00  0.00           C+0
CONECT    1   10    2   28                                                  
CONECT    2    1    5   32                                                  
CONECT    3    5    4                                                       
CONECT    4    3   10   11                                                  
CONECT    5    2    3    8                                                  
CONECT    6    8                                                            
CONECT    7    8                                                            
CONECT    8    5    6    7    9                                             
CONECT    9    8                                                            
CONECT   10    1    4                                                       
CONECT   11    4   23                                                       
CONECT   12   13   23                                                       
CONECT   13   12   22   14                                                  
CONECT   14   13   17                                                       
CONECT   15   17   16   33                                                  
CONECT   16   15   22   24                                                  
CONECT   17   14   15   20                                                  
CONECT   18   20                                                            
CONECT   19   20                                                            
CONECT   20   17   18   19   21                                             
CONECT   21   20                                                            
CONECT   22   13   16                                                       
CONECT   23   11   12   34   35                                             
CONECT   24   16   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    1   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32    2                                                            
CONECT   33   15                                                            
CONECT   34   23                                                            
CONECT   35   23                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0015537
HETATM    1  C1  UNL     1       0.035  -0.989   2.087  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.051   0.495   1.902  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.123   1.065   2.843  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.607   0.921   0.222  1.00  0.00           S  
HETATM    5  C4  UNL     1       2.310   0.461  -0.024  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.348   1.340   0.269  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.642   0.951   0.065  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.764   1.856   0.365  1.00  0.00           C  
HETATM    9  C8  UNL     1       6.527   2.081  -0.904  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.268   3.169   0.961  1.00  0.00           C  
HETATM   11  C10 UNL     1       6.708   1.269   1.397  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.916  -0.312  -0.431  1.00  0.00           C  
HETATM   13  O1  UNL     1       6.233  -0.638  -0.611  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.926  -1.211  -0.735  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.204  -2.568  -1.278  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.933  -2.551  -2.592  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.860  -3.272  -1.516  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.027  -3.381  -0.286  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.608  -0.789  -0.517  1.00  0.00           C  
HETATM   20  S2  UNL     1      -1.480   1.302   2.337  1.00  0.00           S  
HETATM   21  C18 UNL     1      -2.848   0.896   1.291  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.079   1.457   1.545  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.191   1.179   0.762  1.00  0.00           C  
HETATM   24  C21 UNL     1      -6.461   1.822   1.108  1.00  0.00           C  
HETATM   25  C22 UNL     1      -7.020   2.686   0.009  1.00  0.00           C  
HETATM   26  C23 UNL     1      -6.376   2.623   2.374  1.00  0.00           C  
HETATM   27  C24 UNL     1      -7.481   0.717   1.360  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.017   0.301  -0.305  1.00  0.00           C  
HETATM   29  O2  UNL     1      -6.152   0.062  -1.049  1.00  0.00           O  
HETATM   30  C26 UNL     1      -3.810  -0.276  -0.589  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.678  -1.215  -1.738  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.039  -0.557  -3.043  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.601  -2.397  -1.541  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.252  -1.738  -1.812  1.00  0.00           C  
HETATM   35  C31 UNL     1      -2.730   0.041   0.232  1.00  0.00           C  
HETATM   36  H1  UNL     1      -0.041  -1.548   1.131  1.00  0.00           H  
HETATM   37  H2  UNL     1      -0.769  -1.255   2.806  1.00  0.00           H  
HETATM   38  H3  UNL     1       0.984  -1.304   2.563  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.232   2.155   2.600  1.00  0.00           H  
HETATM   40  H5  UNL     1       0.775   1.031   3.897  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.068   0.525   2.750  1.00  0.00           H  
HETATM   42  H7  UNL     1       3.083   2.329   0.660  1.00  0.00           H  
HETATM   43  H8  UNL     1       7.608   1.992  -0.687  1.00  0.00           H  
HETATM   44  H9  UNL     1       6.362   3.157  -1.193  1.00  0.00           H  
HETATM   45  H10 UNL     1       6.195   1.439  -1.745  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.814   2.894   1.943  1.00  0.00           H  
HETATM   47  H12 UNL     1       4.576   3.703   0.311  1.00  0.00           H  
HETATM   48  H13 UNL     1       6.181   3.804   1.086  1.00  0.00           H  
HETATM   49  H14 UNL     1       7.277   2.121   1.826  1.00  0.00           H  
HETATM   50  H15 UNL     1       6.158   0.803   2.235  1.00  0.00           H  
HETATM   51  H16 UNL     1       7.461   0.599   0.942  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.513  -1.534  -0.960  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.293  -3.055  -3.357  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.095  -1.475  -2.869  1.00  0.00           H  
HETATM   55  H20 UNL     1       5.877  -3.139  -2.589  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.117  -4.247  -2.018  1.00  0.00           H  
HETATM   57  H22 UNL     1       2.323  -3.417  -0.580  1.00  0.00           H  
HETATM   58  H23 UNL     1       2.332  -2.669  -2.282  1.00  0.00           H  
HETATM   59  H24 UNL     1       5.238  -2.808   0.618  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.924  -3.831  -0.725  1.00  0.00           H  
HETATM   61  H26 UNL     1       4.401  -4.258   0.054  1.00  0.00           H  
HETATM   62  H27 UNL     1       1.779  -1.465  -0.741  1.00  0.00           H  
HETATM   63  H28 UNL     1      -4.197   2.136   2.377  1.00  0.00           H  
HETATM   64  H29 UNL     1      -7.718   2.094  -0.635  1.00  0.00           H  
HETATM   65  H30 UNL     1      -7.656   3.454   0.499  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.260   3.219  -0.569  1.00  0.00           H  
HETATM   67  H32 UNL     1      -7.386   2.981   2.665  1.00  0.00           H  
HETATM   68  H33 UNL     1      -5.717   3.510   2.294  1.00  0.00           H  
HETATM   69  H34 UNL     1      -6.046   1.963   3.220  1.00  0.00           H  
HETATM   70  H35 UNL     1      -7.952   0.457   0.385  1.00  0.00           H  
HETATM   71  H36 UNL     1      -6.931  -0.174   1.700  1.00  0.00           H  
HETATM   72  H37 UNL     1      -8.254   1.047   2.086  1.00  0.00           H  
HETATM   73  H38 UNL     1      -6.255  -0.519  -1.843  1.00  0.00           H  
HETATM   74  H39 UNL     1      -3.135  -0.531  -3.681  1.00  0.00           H  
HETATM   75  H40 UNL     1      -4.365   0.494  -2.920  1.00  0.00           H  
HETATM   76  H41 UNL     1      -4.785  -1.169  -3.623  1.00  0.00           H  
HETATM   77  H42 UNL     1      -4.000  -3.302  -1.374  1.00  0.00           H  
HETATM   78  H43 UNL     1      -5.230  -2.598  -2.432  1.00  0.00           H  
HETATM   79  H44 UNL     1      -5.234  -2.294  -0.616  1.00  0.00           H  
HETATM   80  H45 UNL     1      -2.061  -2.269  -0.859  1.00  0.00           H  
HETATM   81  H46 UNL     1      -2.210  -2.487  -2.617  1.00  0.00           H  
HETATM   82  H47 UNL     1      -1.537  -0.936  -2.018  1.00  0.00           H  
HETATM   83  H48 UNL     1      -1.804  -0.425  -0.018  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   20
CONECT    3   39   40   41
CONECT    4    5
CONECT    5    6    6   19
CONECT    6    7   42
CONECT    7    8   12   12
CONECT    8    9   10   11
CONECT    9   43   44   45
CONECT   10   46   47   48
CONECT   11   49   50   51
CONECT   12   13   14
CONECT   13   52
CONECT   14   15   19   19
CONECT   15   16   17   18
CONECT   16   53   54   55
CONECT   17   56   57   58
CONECT   18   59   60   61
CONECT   19   62
CONECT   20   21
CONECT   21   22   22   35
CONECT   22   23   63
CONECT   23   24   28   28
CONECT   24   25   26   27
CONECT   25   64   65   66
CONECT   26   67   68   69
CONECT   27   70   71   72
CONECT   28   29   30
CONECT   29   73
CONECT   30   31   35   35
CONECT   31   32   33   34
CONECT   32   74   75   76
CONECT   33   77   78   79
CONECT   34   80   81   82
CONECT   35   83
END

HMDB0015537
     RDKit          3D
Probucol
 83 84  0  0  0  0  0  0  0  0999 V2000
    0.0352   -0.9888    2.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    0.4952    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    1.0652    2.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.9215    0.2225 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    0.4613   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    1.3404    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    0.9507    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636    1.8557    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    2.0814   -0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683    3.1694    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080    1.2686    1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -0.3119   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2328   -0.6378   -0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -1.2110   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2036   -2.5680   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331   -2.5508   -2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8599   -3.2718   -1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -3.3806   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -0.7890   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    1.3018    2.3369 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.8963    1.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786    1.4570    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910    1.1793    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4610    1.8218    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    2.6859    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3757    2.6232    2.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4811    0.7174    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170    0.3012   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    0.0619   -1.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -0.2764   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780   -1.2154   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -0.5568   -3.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -2.3970   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -1.7383   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.0409    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -1.5481    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -1.2545    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -1.3037    2.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320    2.1549    2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    1.0306    3.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.5249    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0830    2.3288    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075    1.9916   -0.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    3.1570   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946    1.4386   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    2.8942    1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    3.7033    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    3.8044    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771    2.1210    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1583    0.8028    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4612    0.5991    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -1.5339   -0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933   -3.0548   -3.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -1.4755   -2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775   -3.1386   -2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -4.2473   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -3.4166   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -2.6692   -2.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -2.8083    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241   -3.8310   -0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011   -4.2579    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792   -1.4647   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    2.1363    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7179    2.0938   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6559    3.4536    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2603    3.2188   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864    2.9808    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7172    3.5097    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464    1.9634    3.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9519    0.4567    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9308   -0.1744    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2543    1.0467    2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546   -0.5189   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1352   -0.5310   -3.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    0.4938   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854   -1.1693   -3.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -3.3017   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304   -2.5975   -2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -2.2940   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -2.2687   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -2.4870   -2.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -0.9358   -2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.4250   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14 19  2  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 30 35  2  0
 19  5  1  0
 35 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  6 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 13 52  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 22 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acetone bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole	ChEBI
Biphenabid	ChEBI
Bisbid	ChEBI
Bisphenabid	ChEBI
DH-581	ChEBI
Lesterol	ChEBI
Lorelco	ChEBI
Lurselle	ChEBI
Probucolum	ChEBI
Serterol	ChEBI
Superlipid	ChEBI
4,4'-(Isopropylidenedithio)bis(2, 6-di-tert-butylphenol)	HMDB
4,4'-(Isopropylidenedithio)bis(2,6-di-tert-butylphenol)	HMDB
4,4'-(Isopropylidenedithio)bis[2, 6-di-tert-butylphenol]	HMDB
Acetone, bis (3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole	HMDB
Acetone, bis(3,5-di-tert-butyl-4-hydroxyphenyl) mercaptole	HMDB
Almirall brand OF probucol	HMDB
Panavir	HMDB
Aventis brand OF probucol	HMDB
Hoechst brand OF probucol	HMDB

Chemical Formula

C₃₁H₄₈O₂S₂

Average Molecular Weight

516.842

Monoisotopic Molecular Weight

516.30957216

IUPAC Name

2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenol

Traditional Name

probucol

CAS Registry Number

23288-49-5

SMILES

CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

InChI Identifier

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

InChI Key

FYPMFJGVHOHGLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aryl thioether
Thiophenol ether
Alkylarylthioether
Phenol
Dithioketal
Thioacetal
Sulfenyl compound
Thioether
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

polyphenol (CHEBI:8427 )
dithioketal (CHEBI:8427 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015537)
Membrane (HMDB: HMDB0015537)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	125 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.2e-05 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.2e-05 g/L	ALOGPS
logP	8.92	ALOGPS
logP	10.57	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.26 m³·mol⁻¹	ChemAxon
Polarizability	62.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	220.542	31661259
DarkChem	[M-H]-	218.769	31661259
DeepCCS	[M+H]+	232.558	30932474
DeepCCS	[M-H]-	230.163	30932474
DeepCCS	[M-2H]-	263.341	30932474
DeepCCS	[M+Na]+	238.471	30932474
AllCCS	[M+H]+	222.5	32859911
AllCCS	[M+H-H2O]+	221.3	32859911
AllCCS	[M+NH4]+	223.5	32859911
AllCCS	[M+Na]+	223.8	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	201.6	32859911
AllCCS	[M+HCOO]-	202.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Probucol	CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	3551.6	Standard polar	33892256
Probucol	CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	3547.7	Standard non polar	33892256
Probucol	CC(C)(SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)SC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C	3362.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Probucol,1TMS,isomer #1	CC(C)(SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C)C(C(C)(C)C)=C1	3301.9	Semi standard non polar	33892256
Probucol,2TMS,isomer #1	CC(C)(SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C)C(C(C)(C)C)=C1)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C)C(C(C)(C)C)=C1	3353.0	Semi standard non polar	33892256
Probucol,1TBDMS,isomer #1	CC(C)(SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1	3530.4	Semi standard non polar	33892256
Probucol,2TBDMS,isomer #1	CC(C)(SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1)SC1=CC(C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(C(C)(C)C)=C1	3807.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Probucol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uki-0090250000-bea4462f54c2e521b686	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Probucol GC-MS (2 TMS) - 70eV, Positive	splash10-0002-2055019000-30fa34699e923dce7d7a	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 10V, Positive-QTOF	splash10-014r-0050090000-8055cc2880de3aa85f23	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 20V, Positive-QTOF	splash10-00kr-1190350000-8282024214cf3b54f358	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 40V, Positive-QTOF	splash10-0a4r-2290000000-85de6b8949af9e504728	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 10V, Negative-QTOF	splash10-014i-0020090000-19b668dd13894848b8d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 20V, Negative-QTOF	splash10-016r-0080190000-f8b67c1f43ff76bc30d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 40V, Negative-QTOF	splash10-000i-0190000000-a5edd080c63083d43b95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 10V, Positive-QTOF	splash10-014i-0000290000-9741161cfe44930e32a0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 20V, Positive-QTOF	splash10-0ldr-0110950000-7a7628d0a216ce8324ea	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 40V, Positive-QTOF	splash10-0pc1-1951010000-3a329c91fac683b63bd4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 10V, Negative-QTOF	splash10-00kr-0000960000-04f6058c5a25b66d3efe	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 20V, Negative-QTOF	splash10-014r-0000960000-18c8b152adb145f78acf	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Probucol 40V, Negative-QTOF	splash10-00e9-0001900000-fd2b811cb419d25d47f7	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01599	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01599	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01599

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4743

KEGG Compound ID

C07373

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Probucol

METLIN ID

Not Available

PubChem Compound

4912

PDB ID

Not Available

ChEBI ID

8427

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

References

Jeon SM, Park YB, Kwon OS, Huh TL, Lee WH, Do KM, Park T, Choi MS: Vitamin E supplementation alters HDL-cholesterol concentration and paraoxonase activity in rabbits fed high-cholesterol diet: comparison with probucol. J Biochem Mol Toxicol. 2005;19(5):336-46. [PubMed:16292755 ]

Enzyme Details

2. ATP-binding cassette sub-family A member 1

General function:: Involved in ATP binding
Specific function:: cAMP-dependent and sulfonylurea-sensitive anion transporter. Key gatekeeper influencing intracellular cholesterol transport
Gene Name:: ABCA1
Uniprot ID:: O95477
Molecular weight:: 254299.9

References

Favari E, Zanotti I, Zimetti F, Ronda N, Bernini F, Rothblat GH: Probucol inhibits ABCA1-mediated cellular lipid efflux. Arterioscler Thromb Vasc Biol. 2004 Dec;24(12):2345-50. Epub 2004 Oct 28. [PubMed:15514211 ]
Yamamoto A: A uniqe antilipidemic drug--probucol. J Atheroscler Thromb. 2008 Dec;15(6):304-5. Epub 2008 Dec 11. [PubMed:19075491 ]
de la Llera-Moya M, Drazul-Schrader D, Asztalos BF, Cuchel M, Rader DJ, Rothblat GH: The ability to promote efflux via ABCA1 determines the capacity of serum specimens with similar high-density lipoprotein cholesterol to remove cholesterol from macrophages. Arterioscler Thromb Vasc Biol. 2010 Apr;30(4):796-801. doi: 10.1161/ATVBAHA.109.199158. Epub 2010 Jan 14. [PubMed:20075420 ]
Sirtori CR, Manzoni C, Lovati MR: Mechanisms of lipid-lowering agents. Cardiology. 1991;78(3):226-35. [PubMed:1868500 ]
Shichiri M, Takanezawa Y, Rotzoll DE, Yoshida Y, Kokubu T, Ueda K, Tamai H, Arai H: ATP-binding cassette transporter A1 is involved in hepatic alpha-tocopherol secretion. J Nutr Biochem. 2010 May;21(5):451-6. doi: 10.1016/j.jnutbio.2009.02.002. Epub 2009 May 7. [PubMed:19427182 ]
Arakawa R, Tsujita M, Iwamoto N, Ito-Ohsumi C, Lu R, Wu CA, Shimizu K, Aotsuka T, Kanazawa H, Abe-Dohmae S, Yokoyama S: Pharmacological inhibition of ABCA1 degradation increases HDL biogenesis and exhibits antiatherogenesis. J Lipid Res. 2009 Nov;50(11):2299-305. doi: 10.1194/jlr.M900122-JLR200. Epub 2009 May 20. [PubMed:19458386 ]

Showing metabocard for Probucol (HMDB0015537)

MOL for HMDB0015537 (Probucol)

3D MOL for HMDB0015537 (Probucol)

3D SDF for HMDB0015537 (Probucol)

3D-SDF for HMDB0015537 (Probucol)

PDB for HMDB0015537 (Probucol)

3D PDB for HMDB0015537 (Probucol)

SMILES for HMDB0015537 (Probucol)

INCHI for HMDB0015537 (Probucol)

Structure for HMDB0015537 (Probucol)

3D Structure for HMDB0015537 (Probucol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References