Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:10:21 UTC

Update Date

2021-09-26 23:15:31 UTC

HMDB ID

HMDB0258543

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Succinobucol

Description

Succinobucol belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review very few articles have been published on Succinobucol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Succinobucol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Succinobucol 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


  Mrv0541 02231218092D          

 42 43  0  0  0  0            999 V2000
    5.2224   -1.4673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -5.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 30  1  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 39  1  0  0  0  0
  4 17  1  0  0  0  0
  5 39  2  0  0  0  0
  6 42  1  0  0  0  0
  7 42  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0258543
     RDKit          3D
Succinobucol
 94 95  0  0  0  0  0  0  0  0999 V2000
   -0.8028    1.0764    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -0.4317    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -1.0689    2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -0.7514    2.4028 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.2197    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998   -1.0428    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936   -0.6482   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9656   -1.5988   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -2.9036   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8065   -1.0191   -2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4267   -1.8754   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006    0.6293   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068    1.0421   -1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    1.4711    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0743    2.8419    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    3.6049   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340    3.6160    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5625    2.7898    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215    1.0386    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -1.1621    0.2262 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.0139   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    0.0960   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.2335   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    1.4880   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.3835   -1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    2.3527   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    1.2793   -2.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.8319   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.7652   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -0.2607    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.2416    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585   -0.3681   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    0.9607   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3853    1.6056    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.0002    1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.9344    0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.9702    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -3.1214    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -4.2246    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -3.7632   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -2.8788    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -2.0276    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.4448    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    1.6255    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    1.2987    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -2.1726    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.9875    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.6546    3.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -2.0516    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -2.7548   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -3.3057   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -3.6789   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345   -1.6676   -3.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -0.0160   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7226   -1.1654   -3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009   -2.9373   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9890   -1.7475   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8457   -1.2587   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402    0.5335   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7956    3.5741   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    3.0946   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736    4.6381   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    3.1433    2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242    4.5771    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    3.9191    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7433    2.1251    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842    2.5200    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648    3.8126    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    1.7663    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    0.8934   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    2.7422   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    1.9214   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    3.2926   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    2.3491   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    2.0822    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    3.4483   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    1.1894   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4115   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    2.1923   -3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604   -1.0385    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433   -0.8343   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2160    0.8177   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5894    1.6267   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    3.3419    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -3.9035    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -4.6168    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -5.0551    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -4.8256   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403   -3.2543   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -3.5911   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914   -3.7713    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -2.0351    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978   -2.8754    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -2.9206    0.7573 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  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 28 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 37 42  2  0
 19  5  1  0
 42 21  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  6 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 13 59  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 22 70  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 36 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
M  END


  Mrv0541 02231218092D          

 42 43  0  0  0  0            999 V2000
    5.2224   -1.4673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -5.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 30  1  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 39  1  0  0  0  0
  4 17  1  0  0  0  0
  5 39  2  0  0  0  0
  6 42  1  0  0  0  0
  7 42  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258543

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)

> <INCHI_KEY>
RKSMVPNZHBRNNS-UHFFFAOYSA-N

> <FORMULA>
C35H52O5S2

> <MOLECULAR_WEIGHT>
616.914

> <EXACT_MASS>
616.325616154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
71.40281207392181

> <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]-4-oxobutanoic acid

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
10.305213213333333

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.591940591814476

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3315483329403595

> <JCHEM_PKA_STRONGEST_BASIC>
-5.084481276417297

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
179.30380000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinobucol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258543
     RDKit          3D
Succinobucol
 94 95  0  0  0  0  0  0  0  0999 V2000
   -0.8028    1.0764    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -0.4317    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -1.0689    2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -0.7514    2.4028 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.2197    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998   -1.0428    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936   -0.6482   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9656   -1.5988   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -2.9036   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8065   -1.0191   -2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4267   -1.8754   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006    0.6293   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068    1.0421   -1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    1.4711    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0743    2.8419    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    3.6049   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340    3.6160    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5625    2.7898    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215    1.0386    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -1.1621    0.2262 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.0139   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    0.0960   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.2335   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    1.4880   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.3835   -1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    2.3527   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    1.2793   -2.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.8319   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.7652   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -0.2607    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.2416    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585   -0.3681   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    0.9607   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3853    1.6056    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.0002    1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.9344    0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.9702    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -3.1214    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -4.2246    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -3.7632   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -2.8788    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -2.0276    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.4448    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    1.6255    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    1.2987    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -2.1726    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.9875    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.6546    3.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -2.0516    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -2.7548   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -3.3057   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -3.6789   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345   -1.6676   -3.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -0.0160   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7226   -1.1654   -3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009   -2.9373   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9890   -1.7475   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8457   -1.2587   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402    0.5335   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7956    3.5741   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    3.0946   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736    4.6381   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    3.1433    2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242    4.5771    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    3.9191    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7433    2.1251    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842    2.5200    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648    3.8126    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    1.7663    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    0.8934   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    2.7422   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    1.9214   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    3.2926   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    2.3491   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    2.0822    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    3.4483   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    1.1894   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4115   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    2.1923   -3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604   -1.0385    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433   -0.8343   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2160    0.8177   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5894    1.6267   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    3.3419    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -3.9035    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -4.6168    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -5.0551    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -4.8256   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403   -3.2543   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -3.5911   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914   -3.7713    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -2.0351    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978   -2.8754    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -2.9206    0.7573 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  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 28 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 37 42  2  0
 19  5  1  0
 42 21  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  6 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 13 59  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 22 70  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 36 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       9.748  -2.739   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       7.081  -4.279   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       9.748   3.421   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.081 -10.439   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      12.059   4.755   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.519  10.090   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.208   8.756   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.081   1.881   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   1.111   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.748  -8.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -8.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415   1.111   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.082   1.111   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.415  -8.129   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.748  -8.129   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.748   1.881   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.081  -8.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.415  -0.429   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.082  -0.429   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.748  -1.199   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.851   3.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.311   0.547   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.748   2.651   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.622  -0.429   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.622   2.651   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.162   1.111   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.081  -5.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.415  -6.589   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.748  -6.589   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.415  -3.509   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.519  -7.565   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.978 -10.233   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.082  -9.669   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.184 -10.233   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.644  -7.565   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080  -9.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.185  -4.843   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.645  -2.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.519   4.755   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.748   6.089   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.519   7.422   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.748   8.756   0.000  0.00  0.00           C+0
CONECT    1   20   30                                                       
CONECT    2   27   30                                                       
CONECT    3   16   39                                                       
CONECT    4   17                                                            
CONECT    5   39                                                            
CONECT    6   42                                                            
CONECT    7   42                                                            
CONECT    8   12   21   22   23                                             
CONECT    9   13   24   25   26                                             
CONECT   10   14   31   32   33                                             
CONECT   11   15   34   35   36                                             
CONECT   12    8   16   18                                                  
CONECT   13    9   16   19                                                  
CONECT   14   10   17   28                                                  
CONECT   15   11   17   29                                                  
CONECT   16    3   12   13                                                  
CONECT   17    4   14   15                                                  
CONECT   18   12   20                                                       
CONECT   19   13   20                                                       
CONECT   20    1   18   19                                                  
CONECT   21    8                                                            
CONECT   22    8                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
CONECT   25    9                                                            
CONECT   26    9                                                            
CONECT   27    2   28   29                                                  
CONECT   28   14   27                                                       
CONECT   29   15   27                                                       
CONECT   30    1    2   37   38                                             
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   30                                                            
CONECT   38   30                                                            
CONECT   39    3    5   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42    6    7   41                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0258543
HETATM    1  C1  UNL     1      -0.803   1.076   1.819  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.057  -0.432   1.849  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.096  -1.069   2.841  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.725  -0.751   2.403  1.00  0.00           S  
HETATM    5  C4  UNL     1      -3.991  -0.220   1.306  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.500  -1.043   0.327  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.494  -0.648  -0.542  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.966  -1.599  -1.576  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.235  -2.904  -1.437  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.807  -1.019  -2.965  1.00  0.00           C  
HETATM   11  C10 UNL     1      -7.427  -1.875  -1.334  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.001   0.629  -0.424  1.00  0.00           C  
HETATM   13  O1  UNL     1      -7.007   1.042  -1.295  1.00  0.00           O  
HETATM   14  C12 UNL     1      -5.514   1.471   0.539  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.074   2.842   0.656  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.870   3.605  -0.629  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.434   3.616   1.778  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.562   2.790   0.977  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.521   1.039   1.387  1.00  0.00           C  
HETATM   20  S2  UNL     1      -0.701  -1.162   0.226  1.00  0.00           S  
HETATM   21  C18 UNL     1       1.079  -1.014  -0.046  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.641   0.096  -0.617  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.014   0.233  -0.854  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.498   1.488  -1.479  1.00  0.00           C  
HETATM   25  C22 UNL     1       2.267   2.383  -1.779  1.00  0.00           C  
HETATM   26  C23 UNL     1       4.318   2.353  -0.525  1.00  0.00           C  
HETATM   27  C24 UNL     1       4.194   1.279  -2.796  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.833  -0.832  -0.479  1.00  0.00           C  
HETATM   29  O2  UNL     1       5.163  -0.765  -0.686  1.00  0.00           O  
HETATM   30  C26 UNL     1       6.178  -0.261   0.088  1.00  0.00           C  
HETATM   31  O3  UNL     1       5.897   0.242   1.182  1.00  0.00           O  
HETATM   32  C27 UNL     1       7.558  -0.368  -0.473  1.00  0.00           C  
HETATM   33  C28 UNL     1       8.194   0.961  -0.584  1.00  0.00           C  
HETATM   34  C29 UNL     1       8.385   1.606   0.723  1.00  0.00           C  
HETATM   35  O4  UNL     1       8.176   1.000   1.777  1.00  0.00           O  
HETATM   36  O5  UNL     1       8.812   2.934   0.835  1.00  0.00           O  
HETATM   37  C30 UNL     1       3.303  -1.970   0.101  1.00  0.00           C  
HETATM   38  C31 UNL     1       4.136  -3.121   0.479  1.00  0.00           C  
HETATM   39  C32 UNL     1       3.214  -4.225   1.064  1.00  0.00           C  
HETATM   40  C33 UNL     1       4.780  -3.763  -0.754  1.00  0.00           C  
HETATM   41  C34 UNL     1       5.152  -2.879   1.548  1.00  0.00           C  
HETATM   42  C35 UNL     1       1.939  -2.028   0.301  1.00  0.00           C  
HETATM   43  H1  UNL     1      -1.036   1.445   0.792  1.00  0.00           H  
HETATM   44  H2  UNL     1      -1.448   1.626   2.530  1.00  0.00           H  
HETATM   45  H3  UNL     1       0.253   1.299   2.107  1.00  0.00           H  
HETATM   46  H4  UNL     1      -0.286  -2.173   2.894  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.967  -0.987   2.479  1.00  0.00           H  
HETATM   48  H6  UNL     1      -0.206  -0.655   3.842  1.00  0.00           H  
HETATM   49  H7  UNL     1      -4.076  -2.052   0.256  1.00  0.00           H  
HETATM   50  H8  UNL     1      -4.166  -2.755  -1.593  1.00  0.00           H  
HETATM   51  H9  UNL     1      -5.414  -3.306  -0.424  1.00  0.00           H  
HETATM   52  H10 UNL     1      -5.661  -3.679  -2.129  1.00  0.00           H  
HETATM   53  H11 UNL     1      -5.035  -1.668  -3.485  1.00  0.00           H  
HETATM   54  H12 UNL     1      -5.359  -0.016  -2.987  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.723  -1.165  -3.528  1.00  0.00           H  
HETATM   56  H14 UNL     1      -7.601  -2.937  -1.043  1.00  0.00           H  
HETATM   57  H15 UNL     1      -7.989  -1.747  -2.286  1.00  0.00           H  
HETATM   58  H16 UNL     1      -7.846  -1.259  -0.506  1.00  0.00           H  
HETATM   59  H17 UNL     1      -7.440   0.533  -2.019  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.796   3.574  -1.246  1.00  0.00           H  
HETATM   61  H19 UNL     1      -5.046   3.095  -1.174  1.00  0.00           H  
HETATM   62  H20 UNL     1      -5.574   4.638  -0.392  1.00  0.00           H  
HETATM   63  H21 UNL     1      -5.539   3.143   2.764  1.00  0.00           H  
HETATM   64  H22 UNL     1      -6.024   4.577   1.854  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.382   3.919   1.568  1.00  0.00           H  
HETATM   66  H24 UNL     1      -7.743   2.125   1.852  1.00  0.00           H  
HETATM   67  H25 UNL     1      -8.184   2.520   0.102  1.00  0.00           H  
HETATM   68  H26 UNL     1      -7.865   3.813   1.287  1.00  0.00           H  
HETATM   69  H27 UNL     1      -4.180   1.766   2.132  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.977   0.893  -0.891  1.00  0.00           H  
HETATM   71  H29 UNL     1       1.807   2.742  -0.862  1.00  0.00           H  
HETATM   72  H30 UNL     1       1.617   1.921  -2.520  1.00  0.00           H  
HETATM   73  H31 UNL     1       2.733   3.293  -2.263  1.00  0.00           H  
HETATM   74  H32 UNL     1       5.397   2.349  -0.752  1.00  0.00           H  
HETATM   75  H33 UNL     1       4.036   2.082   0.494  1.00  0.00           H  
HETATM   76  H34 UNL     1       4.032   3.448  -0.615  1.00  0.00           H  
HETATM   77  H35 UNL     1       5.292   1.189  -2.691  1.00  0.00           H  
HETATM   78  H36 UNL     1       3.741   0.412  -3.308  1.00  0.00           H  
HETATM   79  H37 UNL     1       4.029   2.192  -3.414  1.00  0.00           H  
HETATM   80  H38 UNL     1       8.160  -1.039   0.212  1.00  0.00           H  
HETATM   81  H39 UNL     1       7.543  -0.834  -1.492  1.00  0.00           H  
HETATM   82  H40 UNL     1       9.216   0.818  -1.038  1.00  0.00           H  
HETATM   83  H41 UNL     1       7.589   1.627  -1.276  1.00  0.00           H  
HETATM   84  H42 UNL     1       9.474   3.342   0.183  1.00  0.00           H  
HETATM   85  H43 UNL     1       2.784  -3.903   2.011  1.00  0.00           H  
HETATM   86  H44 UNL     1       2.538  -4.617   0.308  1.00  0.00           H  
HETATM   87  H45 UNL     1       3.928  -5.055   1.303  1.00  0.00           H  
HETATM   88  H46 UNL     1       4.912  -4.826  -0.550  1.00  0.00           H  
HETATM   89  H47 UNL     1       5.740  -3.254  -0.998  1.00  0.00           H  
HETATM   90  H48 UNL     1       4.058  -3.591  -1.578  1.00  0.00           H  
HETATM   91  H49 UNL     1       5.191  -3.771   2.264  1.00  0.00           H  
HETATM   92  H50 UNL     1       4.932  -2.035   2.220  1.00  0.00           H  
HETATM   93  H51 UNL     1       6.198  -2.875   1.135  1.00  0.00           H  
HETATM   94  H52 UNL     1       1.523  -2.921   0.757  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4   20
CONECT    3   46   47   48
CONECT    4    5
CONECT    5    6    6   19
CONECT    6    7   49
CONECT    7    8   12   12
CONECT    8    9   10   11
CONECT    9   50   51   52
CONECT   10   53   54   55
CONECT   11   56   57   58
CONECT   12   13   14
CONECT   13   59
CONECT   14   15   19   19
CONECT   15   16   17   18
CONECT   16   60   61   62
CONECT   17   63   64   65
CONECT   18   66   67   68
CONECT   19   69
CONECT   20   21
CONECT   21   22   22   42
CONECT   22   23   70
CONECT   23   24   28   28
CONECT   24   25   26   27
CONECT   25   71   72   73
CONECT   26   74   75   76
CONECT   27   77   78   79
CONECT   28   29   37
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   80   81
CONECT   33   34   82   83
CONECT   34   35   35   36
CONECT   36   84
CONECT   37   38   42   42
CONECT   38   39   40   41
CONECT   39   85   86   87
CONECT   40   88   89   90
CONECT   41   91   92   93
CONECT   42   94
END

HMDB0258543
     RDKit          3D
Succinobucol
 94 95  0  0  0  0  0  0  0  0999 V2000
   -0.8028    1.0764    1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566   -0.4317    1.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -1.0689    2.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -0.7514    2.4028 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9910   -0.2197    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4998   -1.0428    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936   -0.6482   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9656   -1.5988   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -2.9036   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8065   -1.0191   -2.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4267   -1.8754   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006    0.6293   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0068    1.0421   -1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    1.4711    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0743    2.8419    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8698    3.6049   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4340    3.6160    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5625    2.7898    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215    1.0386    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -1.1621    0.2262 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.0139   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    0.0960   -0.6170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.2335   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    1.4880   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.3835   -1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181    2.3527   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    1.2793   -2.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -0.8319   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.7652   -0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1785   -0.2607    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967    0.2416    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585   -0.3681   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    0.9607   -0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3853    1.6056    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.0002    1.7768 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.9344    0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029   -1.9702    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1359   -3.1214    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141   -4.2246    1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7803   -3.7632   -0.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -2.8788    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388   -2.0276    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362    1.4448    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    1.6255    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    1.2987    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855   -2.1726    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.9875    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.6546    3.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0765   -2.0516    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -2.7548   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   -3.3057   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6607   -3.6789   -2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0345   -1.6676   -3.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -0.0160   -2.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7226   -1.1654   -3.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6009   -2.9373   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9890   -1.7475   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8457   -1.2587   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4402    0.5335   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7956    3.5741   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    3.0946   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5736    4.6381   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388    3.1433    2.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0242    4.5771    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    3.9191    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7433    2.1251    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1842    2.5200    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8648    3.8126    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    1.7663    2.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    0.8934   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068    2.7422   -0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    1.9214   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    3.2926   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    2.3491   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    2.0822    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0316    3.4483   -0.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919    1.1894   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409    0.4115   -3.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295    2.1923   -3.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1604   -1.0385    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433   -0.8343   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2160    0.8177   -1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5894    1.6267   -1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    3.3419    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -3.9035    2.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377   -4.6168    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -5.0551    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -4.8256   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7403   -3.2543   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -3.5911   -1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1914   -3.7713    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -2.0351    2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978   -2.8754    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235   -2.9206    0.7573 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  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 28 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 37 42  2  0
 19  5  1  0
 42 21  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  6 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
 13 59  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 22 70  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 36 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
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]-4-oxobutanoate	Generator
4-[2,6-Di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulphanyl]propan-2-yl}sulphanyl)phenoxy]-4-oxobutanoate	Generator
4-[2,6-Di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulphanyl]propan-2-yl}sulphanyl)phenoxy]-4-oxobutanoic acid	Generator

Chemical Formula

C₃₅H₅₂O₅S₂

Average Molecular Weight

616.914

Monoisotopic Molecular Weight

616.325616154

IUPAC Name

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

Traditional Name

succinobucol

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OC(=O)CCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

InChI Identifier

InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)

InChI Key

RKSMVPNZHBRNNS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenylpropane
Phenoxy compound
Aryl thioether
Thiophenol ether
Dithioketal
Fatty acid ester
Phenol
Alkylarylthioether
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Thioacetal
Carboxylic acid ester
Thioether
Carboxylic acid
Sulfenyl compound
Carboxylic acid derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Hydrocarbon derivative
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	8.18	ALOGPS
logP	10.31	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	4.33	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	179.3 m³·mol⁻¹	ChemAxon
Polarizability	71.4 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]+	251.027	30932474
DeepCCS	[M-H]-	249.203	30932474
DeepCCS	[M-2H]-	282.445	30932474
DeepCCS	[M+Na]+	256.633	30932474
AllCCS	[M+H]+	248.3	32859911
AllCCS	[M+H-H2O]+	247.6	32859911
AllCCS	[M+NH4]+	248.9	32859911
AllCCS	[M+Na]+	249.1	32859911
AllCCS	[M-H]-	219.9	32859911
AllCCS	[M+Na-2H]-	221.6	32859911
AllCCS	[M+HCOO]-	223.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Succinobucol	CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OC(=O)CCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C	3924.7	Standard polar	33892256
Succinobucol	CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OC(=O)CCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C	3825.4	Standard non polar	33892256
Succinobucol	CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OC(=O)CCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C	3889.5	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 - Succinobucol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinobucol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinobucol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinobucol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinobucol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Succinobucol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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 - Succinobucol 10V, Positive-QTOF	splash10-00kr-1198084000-825b95e5008e93ff6209	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinobucol 20V, Positive-QTOF	splash10-0fri-4472191000-6b242b3848103870b0ee	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinobucol 40V, Positive-QTOF	splash10-052r-2191000000-6b8c4310788d3fcaa2be	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinobucol 10V, Negative-QTOF	splash10-014i-1056069000-c518d626d8259e02c27e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinobucol 20V, Negative-QTOF	splash10-02vr-3089071000-b4cb3fa8bfcb585fbbf8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Succinobucol 40V, Negative-QTOF	splash10-000i-1091000000-2547be3b30828cdc8fff	2017-07-26	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

DB05399

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

187514

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 Succinobucol (HMDB0258543)

MOL for HMDB0258543 (Succinobucol)

3D MOL for HMDB0258543 (Succinobucol)

3D SDF for HMDB0258543 (Succinobucol)

3D-SDF for HMDB0258543 (Succinobucol)

PDB for HMDB0258543 (Succinobucol)

3D PDB for HMDB0258543 (Succinobucol)

SMILES for HMDB0258543 (Succinobucol)

INCHI for HMDB0258543 (Succinobucol)

Structure for HMDB0258543 (Succinobucol)

3D Structure for HMDB0258543 (Succinobucol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra