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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:21:02 UTC

Update Date

2021-09-26 23:03:58 UTC

HMDB ID

HMDB0251755

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Elsibucol

Description

4-[2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenoxy]butanoic acid belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 4-[2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenoxy]butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Elsibucol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Elsibucol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112111212D          

 41 42  0  0  0  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END

HMDB0251755
     RDKit          3D
Elsibucol
 95 96  0  0  0  0  0  0  0  0999 V2000
    1.0872   -1.7744   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -0.7535   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    0.6237   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -0.9043   -2.3915 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -0.4829   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -1.4413   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -1.1206   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -2.1999    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -3.5242    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097   -1.9267    2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467   -2.3921    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797    0.1830   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    0.5736    0.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    1.1693   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    2.5596   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    3.4688   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    3.1010    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839    2.5577   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    0.8308   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -1.0156   -2.4887 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -0.7026   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    0.5075   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    0.7157   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396    2.0854   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    2.0906   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    2.7647    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.9888   -1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -0.3161   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566   -0.1812    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -0.2020    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4143    0.0149    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146    1.3193    2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6499    2.4582    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3558    2.3129    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3541    3.7392    2.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -1.5895   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -2.7676    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -2.4605    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782   -3.3357   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -3.9241    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -1.7439   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.7825    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -1.5795    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -2.7886   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917    0.7727   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    0.6805    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    1.4309   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -2.4760   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8878   -3.8090   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -4.2959    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325   -3.4951    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506   -2.7447    2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7484   -2.0350    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -0.9953    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979   -3.4088   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1304   -1.6161   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505   -2.2937    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367   -0.0705    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    4.4800   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    3.1076   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118    3.4397   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239    2.5816    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    4.1634    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    3.1722    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    3.5796   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837    2.2144   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    1.8524   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448    1.5873   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    1.3200   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    2.6469   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356    1.0485   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432    2.5806   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    3.5167    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591    2.0769    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2005    3.3465    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    3.9916   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    3.1295   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639    2.6507   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2020   -1.2278    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3510    0.4489   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5314   -0.0802    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1109   -0.8289    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5144    1.3134    3.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0095    1.4254    2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062    4.5546    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317   -3.0730    2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -1.3981    2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050   -2.5949    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204   -2.6827   -1.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011   -3.4297    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639   -4.3384   -0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3014   -3.6333    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -4.2857   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -4.7255    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -2.7292   -1.0149 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
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 37 40  1  0
 36 41  2  0
 19  5  1  0
 41 21  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  6 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
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 11 55  1  0
 11 56  1  0
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 13 58  1  0
 16 59  1  0
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 17 63  1  0
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 19 68  1  0
 22 69  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
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 27 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 35 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
M  END


  Mrv1652309112111212D          

 41 42  0  0  0  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8263    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251755

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OCCCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O4S2/c1-31(2,3)24-18-22(19-25(29(24)38)32(4,5)6)40-35(13,14)41-23-20-26(33(7,8)9)30(27(21-23)34(10,11)12)39-17-15-16-28(36)37/h18-21,38H,15-17H2,1-14H3,(H,36,37)

> <INCHI_KEY>
YHFUPQNXMNMQAK-UHFFFAOYSA-N

> <FORMULA>
C35H54O4S2

> <MOLECULAR_WEIGHT>
602.93

> <EXACT_MASS>
602.346352567

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
71.87534419894529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
10.719075476000002

> <ALOGPS_LOGS>
-7.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.591940772898107

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.576919724259404

> <JCHEM_PKA_STRONGEST_BASIC>
-4.845427841016169

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
179.28030000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
elsibucol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251755
     RDKit          3D
Elsibucol
 95 96  0  0  0  0  0  0  0  0999 V2000
    1.0872   -1.7744   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -0.7535   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    0.6237   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -0.9043   -2.3915 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -0.4829   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -1.4413   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -1.1206   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -2.1999    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -3.5242    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097   -1.9267    2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467   -2.3921    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797    0.1830   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    0.5736    0.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1150    2.5596   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    3.4688   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    3.1010    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839    2.5577   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    0.8308   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -1.0156   -2.4887 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -0.7026   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    0.5075   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    0.7157   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396    2.0854   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    2.0906   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    2.7647    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.9888   -1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -0.3161   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566   -0.1812    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -0.2020    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4143    0.0149    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146    1.3193    2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6499    2.4582    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4782   -3.3357   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9506    1.4309   -1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842   -2.4760   -0.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4463   -4.2959    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0979   -3.4088   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1304   -1.6161   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505   -2.2937    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367   -0.0705    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    4.4800   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2285    3.1076   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2118    3.4397   -1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239    2.5816    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9488    4.1634    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    3.1722    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    3.5796   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2837    2.2144   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    1.8524   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448    1.5873   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    1.3200   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302    2.6469   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8356    1.0485   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432    2.5806   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323    3.5167    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1591    2.0769    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2005    3.3465    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8516    3.9916   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644    3.1295   -1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639    2.6507   -2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2020   -1.2278    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1109   -0.8289    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5144    1.3134    3.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5050   -2.5949    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3014   -3.6333    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497   -4.2857   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7558   -4.7255    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -2.7292   -1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 41 95  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.876  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.796  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.003   8.470   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.773   6.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.233   4.056   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      -6.668   5.390   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.565   4.826   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.105   7.494   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      -4.001   6.930   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.874   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.104   5.596   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.564   8.264   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   24   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   23   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

COMPND    HMDB0251755
HETATM    1  C1  UNL     1       1.087  -1.774  -0.320  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.085  -0.753  -1.414  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.073   0.624  -0.785  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.583  -0.904  -2.392  1.00  0.00           S  
HETATM    5  C4  UNL     1       4.050  -0.483  -1.457  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.738  -1.441  -0.750  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.883  -1.121  -0.020  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.562  -2.200   0.716  1.00  0.00           C  
HETATM    9  C8  UNL     1       5.841  -3.524   0.513  1.00  0.00           C  
HETATM   10  C9  UNL     1       6.710  -1.927   2.189  1.00  0.00           C  
HETATM   11  C10 UNL     1       7.947  -2.392   0.135  1.00  0.00           C  
HETATM   12  C11 UNL     1       6.280   0.183  -0.045  1.00  0.00           C  
HETATM   13  O1  UNL     1       7.403   0.574   0.653  1.00  0.00           O  
HETATM   14  C12 UNL     1       5.614   1.169  -0.744  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.115   2.560  -0.716  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.224   3.469  -1.553  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.302   3.101   0.665  1.00  0.00           C  
HETATM   18  C16 UNL     1       7.484   2.558  -1.411  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.491   0.831  -1.455  1.00  0.00           C  
HETATM   20  S2  UNL     1      -0.339  -1.016  -2.489  1.00  0.00           S  
HETATM   21  C18 UNL     1      -1.876  -0.703  -1.645  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.474   0.508  -1.611  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.694   0.716  -0.931  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.240   2.085  -1.007  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.568   2.091  -1.714  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.266   2.765   0.344  1.00  0.00           C  
HETATM   27  C24 UNL     1      -3.335   2.989  -1.859  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.321  -0.316  -0.273  1.00  0.00           C  
HETATM   29  O2  UNL     1      -5.457  -0.181   0.387  1.00  0.00           O  
HETATM   30  C26 UNL     1      -6.788  -0.202   0.392  1.00  0.00           C  
HETATM   31  C27 UNL     1      -7.414   0.015   1.788  1.00  0.00           C  
HETATM   32  C28 UNL     1      -7.115   1.319   2.407  1.00  0.00           C  
HETATM   33  C29 UNL     1      -7.650   2.458   1.648  1.00  0.00           C  
HETATM   34  O3  UNL     1      -8.356   2.313   0.634  1.00  0.00           O  
HETATM   35  O4  UNL     1      -7.354   3.739   2.083  1.00  0.00           O  
HETATM   36  C30 UNL     1      -3.680  -1.589  -0.317  1.00  0.00           C  
HETATM   37  C31 UNL     1      -4.291  -2.768   0.351  1.00  0.00           C  
HETATM   38  C32 UNL     1      -4.461  -2.460   1.810  1.00  0.00           C  
HETATM   39  C33 UNL     1      -5.478  -3.336  -0.340  1.00  0.00           C  
HETATM   40  C34 UNL     1      -3.254  -3.924   0.328  1.00  0.00           C  
HETATM   41  C35 UNL     1      -2.496  -1.744  -0.990  1.00  0.00           C  
HETATM   42  H1  UNL     1       2.078  -1.782   0.222  1.00  0.00           H  
HETATM   43  H2  UNL     1       0.254  -1.579   0.369  1.00  0.00           H  
HETATM   44  H3  UNL     1       1.015  -2.789  -0.785  1.00  0.00           H  
HETATM   45  H4  UNL     1       2.092   0.773  -0.324  1.00  0.00           H  
HETATM   46  H5  UNL     1       0.350   0.681   0.041  1.00  0.00           H  
HETATM   47  H6  UNL     1       0.951   1.431  -1.521  1.00  0.00           H  
HETATM   48  H7  UNL     1       4.384  -2.476  -0.757  1.00  0.00           H  
HETATM   49  H8  UNL     1       5.888  -3.809  -0.546  1.00  0.00           H  
HETATM   50  H9  UNL     1       6.446  -4.296   1.079  1.00  0.00           H  
HETATM   51  H10 UNL     1       4.833  -3.495   0.928  1.00  0.00           H  
HETATM   52  H11 UNL     1       6.151  -2.745   2.732  1.00  0.00           H  
HETATM   53  H12 UNL     1       7.748  -2.035   2.512  1.00  0.00           H  
HETATM   54  H13 UNL     1       6.206  -0.995   2.523  1.00  0.00           H  
HETATM   55  H14 UNL     1       8.098  -3.409  -0.293  1.00  0.00           H  
HETATM   56  H15 UNL     1       8.130  -1.616  -0.625  1.00  0.00           H  
HETATM   57  H16 UNL     1       8.750  -2.294   0.908  1.00  0.00           H  
HETATM   58  H17 UNL     1       7.937  -0.071   1.175  1.00  0.00           H  
HETATM   59  H18 UNL     1       5.670   4.480  -1.498  1.00  0.00           H  
HETATM   60  H19 UNL     1       5.229   3.108  -2.581  1.00  0.00           H  
HETATM   61  H20 UNL     1       4.212   3.440  -1.070  1.00  0.00           H  
HETATM   62  H21 UNL     1       5.724   2.582   1.443  1.00  0.00           H  
HETATM   63  H22 UNL     1       5.949   4.163   0.657  1.00  0.00           H  
HETATM   64  H23 UNL     1       7.391   3.172   0.941  1.00  0.00           H  
HETATM   65  H24 UNL     1       7.693   3.580  -1.813  1.00  0.00           H  
HETATM   66  H25 UNL     1       8.284   2.214  -0.755  1.00  0.00           H  
HETATM   67  H26 UNL     1       7.412   1.852  -2.268  1.00  0.00           H  
HETATM   68  H27 UNL     1       3.945   1.587  -2.015  1.00  0.00           H  
HETATM   69  H28 UNL     1      -1.973   1.320  -2.132  1.00  0.00           H  
HETATM   70  H29 UNL     1      -5.530   2.647  -2.703  1.00  0.00           H  
HETATM   71  H30 UNL     1      -5.836   1.048  -2.043  1.00  0.00           H  
HETATM   72  H31 UNL     1      -6.343   2.581  -1.110  1.00  0.00           H  
HETATM   73  H32 UNL     1      -3.432   3.517   0.468  1.00  0.00           H  
HETATM   74  H33 UNL     1      -4.159   2.077   1.177  1.00  0.00           H  
HETATM   75  H34 UNL     1      -5.201   3.346   0.430  1.00  0.00           H  
HETATM   76  H35 UNL     1      -3.852   3.992  -1.837  1.00  0.00           H  
HETATM   77  H36 UNL     1      -2.364   3.129  -1.348  1.00  0.00           H  
HETATM   78  H37 UNL     1      -3.264   2.651  -2.904  1.00  0.00           H  
HETATM   79  H38 UNL     1      -7.202  -1.228   0.125  1.00  0.00           H  
HETATM   80  H39 UNL     1      -7.351   0.449  -0.339  1.00  0.00           H  
HETATM   81  H40 UNL     1      -8.531  -0.080   1.708  1.00  0.00           H  
HETATM   82  H41 UNL     1      -7.111  -0.829   2.448  1.00  0.00           H  
HETATM   83  H42 UNL     1      -7.514   1.313   3.458  1.00  0.00           H  
HETATM   84  H43 UNL     1      -6.009   1.425   2.493  1.00  0.00           H  
HETATM   85  H44 UNL     1      -7.406   4.555   1.472  1.00  0.00           H  
HETATM   86  H45 UNL     1      -3.832  -3.073   2.484  1.00  0.00           H  
HETATM   87  H46 UNL     1      -4.156  -1.398   2.022  1.00  0.00           H  
HETATM   88  H47 UNL     1      -5.505  -2.595   2.160  1.00  0.00           H  
HETATM   89  H48 UNL     1      -5.820  -2.683  -1.188  1.00  0.00           H  
HETATM   90  H49 UNL     1      -6.301  -3.430   0.428  1.00  0.00           H  
HETATM   91  H50 UNL     1      -5.364  -4.338  -0.765  1.00  0.00           H  
HETATM   92  H51 UNL     1      -2.301  -3.633   0.752  1.00  0.00           H  
HETATM   93  H52 UNL     1      -3.250  -4.286  -0.714  1.00  0.00           H  
HETATM   94  H53 UNL     1      -3.756  -4.725   0.915  1.00  0.00           H  
HETATM   95  H54 UNL     1      -2.018  -2.729  -1.015  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4   20
CONECT    3   45   46   47
CONECT    4    5
CONECT    5    6    6   19
CONECT    6    7   48
CONECT    7    8   12   12
CONECT    8    9   10   11
CONECT    9   49   50   51
CONECT   10   52   53   54
CONECT   11   55   56   57
CONECT   12   13   14
CONECT   13   58
CONECT   14   15   19   19
CONECT   15   16   17   18
CONECT   16   59   60   61
CONECT   17   62   63   64
CONECT   18   65   66   67
CONECT   19   68
CONECT   20   21
CONECT   21   22   22   41
CONECT   22   23   69
CONECT   23   24   28   28
CONECT   24   25   26   27
CONECT   25   70   71   72
CONECT   26   73   74   75
CONECT   27   76   77   78
CONECT   28   29   36
CONECT   29   30
CONECT   30   31   79   80
CONECT   31   32   81   82
CONECT   32   33   83   84
CONECT   33   34   34   35
CONECT   35   85
CONECT   36   37   41   41
CONECT   37   38   39   40
CONECT   38   86   87   88
CONECT   39   89   90   91
CONECT   40   92   93   94
CONECT   41   95
END

HMDB0251755
     RDKit          3D
Elsibucol
 95 96  0  0  0  0  0  0  0  0999 V2000
    1.0872   -1.7744   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0854   -0.7535   -1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    0.6237   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828   -0.9043   -2.3915 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -0.4829   -1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -1.4413   -0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8828   -1.1206   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -2.1999    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -3.5242    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097   -1.9267    2.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467   -2.3921    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797    0.1830   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    0.5736    0.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    1.1693   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    2.5596   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    3.4688   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3016    3.1010    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4839    2.5577   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    0.8308   -1.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -1.0156   -2.4887 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -0.7026   -1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736    0.5075   -1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6940    0.7157   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396    2.0854   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    2.0906   -1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    2.7647    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    2.9888   -1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209   -0.3161   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566   -0.1812    0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -0.2020    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4143    0.0149    1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1146    1.3193    2.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6499    2.4582    1.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3558    2.3129    0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3541    3.7392    2.0828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800   -1.5895   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -2.7676    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4613   -2.4605    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4782   -3.3357   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -3.9241    0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -1.7439   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.7825    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[2,6-Di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenoxy]butanoate	Generator
4-[2,6-Di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulphanyl]propan-2-yl}sulphanyl)phenoxy]butanoate	Generator
4-[2,6-Di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulphanyl]propan-2-yl}sulphanyl)phenoxy]butanoic acid	Generator
(4,2,6-Di-tert-butyl-4-(1-(3,5-di-tert-butyl-4-hydroxy-phenylsulfanyl)-1-methyl-ethylsulfanyl)-phenoxy-butyric acid)	MeSH

Chemical Formula

C₃₅H₅₄O₄S₂

Average Molecular Weight

602.93

Monoisotopic Molecular Weight

602.346352567

IUPAC Name

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

Traditional Name

elsibucol

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OCCCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

InChI Identifier

InChI=1S/C35H54O4S2/c1-31(2,3)24-18-22(19-25(29(24)38)32(4,5)6)40-35(13,14)41-23-20-26(33(7,8)9)30(27(21-23)34(10,11)12)39-17-15-16-28(36)37/h18-21,38H,15-17H2,1-14H3,(H,36,37)

InChI Key

YHFUPQNXMNMQAK-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
Phenoxy compound
Aryl thioether
Phenol ether
Thiophenol ether
Alkyl aryl ether
Dithioketal
Alkylarylthioether
Phenol
Thioacetal
Sulfenyl compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Thioether
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.63	ALOGPS
logP	10.72	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	179.28 m³·mol⁻¹	ChemAxon
Polarizability	71.88 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
DeepCCS	[M+H]+	249.936	30932474
DeepCCS	[M-H]-	248.041	30932474
DeepCCS	[M-2H]-	281.28	30932474
DeepCCS	[M+Na]+	255.693	30932474
AllCCS	[M+H]+	248.2	32859911
AllCCS	[M+H-H2O]+	247.5	32859911
AllCCS	[M+NH4]+	248.9	32859911
AllCCS	[M+Na]+	249.1	32859911
AllCCS	[M-H]-	223.9	32859911
AllCCS	[M+Na-2H]-	225.8	32859911
AllCCS	[M+HCOO]-	228.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Elsibucol	CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OCCCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C	3813.8	Standard polar	33892256
Elsibucol	CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OCCCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C	3913.7	Standard non polar	33892256
Elsibucol	CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OCCCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C	3830.1	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 - Elsibucol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elsibucol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elsibucol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elsibucol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elsibucol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Elsibucol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Elsibucol 10V, Positive-QTOF	splash10-0udi-0000095000-a6571c460085f092140a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elsibucol 20V, Positive-QTOF	splash10-0udr-0120391000-7f46862970805744fc8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elsibucol 40V, Positive-QTOF	splash10-0aos-4390060000-bfe32958148feac0b984	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elsibucol 10V, Negative-QTOF	splash10-0gb9-0000094000-04e988ea09bfc0a5a99a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elsibucol 20V, Negative-QTOF	splash10-014j-0021492000-5d06c233a6a765c24e0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elsibucol 40V, Negative-QTOF	splash10-0002-1000910000-ed5775a856d0a7da81f8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8394224

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Elsibucol (HMDB0251755)

MOL for HMDB0251755 (Elsibucol)

3D MOL for HMDB0251755 (Elsibucol)

3D SDF for HMDB0251755 (Elsibucol)

3D-SDF for HMDB0251755 (Elsibucol)

PDB for HMDB0251755 (Elsibucol)

3D PDB for HMDB0251755 (Elsibucol)

SMILES for HMDB0251755 (Elsibucol)

INCHI for HMDB0251755 (Elsibucol)

Structure for HMDB0251755 (Elsibucol)

3D Structure for HMDB0251755 (Elsibucol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra