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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:19:49 UTC

Update Date

2021-09-26 23:01:44 UTC

HMDB ID

HMDB0250325

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Clinofibrate

Description

Clinofibrate, also known as lipoclin or clinofibric acid, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Clinofibrate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Clinofibrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Clinofibrate 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

  Mrv1572004221605272D          

 34 36  0  0  0  0            999 V2000
    1.4165    7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    6.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    5.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634    6.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    4.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    4.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508    4.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    4.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    7.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    5.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    6.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    6.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    5.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    7.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    7.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    5.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    5.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26  5  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27  6  1  0  0  0  0
 27 25  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 24  2  0  0  0  0
 30 24  1  0  0  0  0
 31 25  2  0  0  0  0
 32 25  1  0  0  0  0
 33 22  1  0  0  0  0
 33 26  1  0  0  0  0
 34 23  1  0  0  0  0
 34 27  1  0  0  0  0
M  END

HMDB0250325
     RDKit          3D
Clinofibrate
 70 72  0  0  0  0  0  0  0  0999 V2000
   -5.0334    3.4513   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    2.1405   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    2.2028    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8187    2.6306    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    0.9479    1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    0.0443    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.8711    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -1.7867   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -1.8387    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.8011    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -1.9777   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -2.0619    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -1.2733    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.3539   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    0.4355   -1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    1.7002   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170    2.2078   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    2.5994   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    4.0206   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    1.8991    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    3.0817    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    0.9213    1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.2552   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -1.0503   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -3.6714   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -4.7913   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -5.6864    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -4.9209    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -3.5684    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.9413    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.0118    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    3.2885    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    3.1266    1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242    4.5610    0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152    4.0943   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745    3.3148   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    4.0264   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    1.8380   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    1.3676   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    2.2721    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259    2.1438    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058    3.7261    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -0.8208   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -2.4809   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -2.7748    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -1.4695    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    1.3885   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946    3.0846   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    2.4051   -2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    2.5145   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    2.2297   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    4.1315    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    4.3992   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    4.6650   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    0.6220    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.4677   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -0.8962   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -4.1763   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -3.0782   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -4.3968   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -5.3934   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -5.9322    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -6.5576    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -5.0199    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -5.5489    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -2.9579    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -3.6293    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -0.9406    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    0.6691    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    5.3159    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  9 30  1  0
 30 31  2  0
  3 32  1  0
 32 33  2  0
 32 34  1  0
 31  6  1  0
 29 10  1  0
 24 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
 12 45  1  0
 13 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 34 70  1  0
M  END

  Mrv1572004221605272D          

 34 36  0  0  0  0            999 V2000
    1.4165    7.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    6.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2221    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5641    5.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    6.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634    6.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    3.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    4.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1643    4.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7508    4.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5582    3.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390    3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287    4.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    7.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    5.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    6.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    6.8476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    5.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    7.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    7.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    5.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    5.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 26  3  1  0  0  0  0
 26  5  1  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27  6  1  0  0  0  0
 27 25  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 24  2  0  0  0  0
 30 24  1  0  0  0  0
 31 25  2  0  0  0  0
 32 25  1  0  0  0  0
 33 22  1  0  0  0  0
 33 26  1  0  0  0  0
 34 23  1  0  0  0  0
 34 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250325

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(OC(C)(CC)C(O)=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)

> <INCHI_KEY>
BMOVQUBVGICXQN-UHFFFAOYSA-N

> <FORMULA>
C28H36O6

> <MOLECULAR_WEIGHT>
468.59

> <EXACT_MASS>
468.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.23575544784027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{1-[4-(1-carboxy-1-methylpropoxy)phenyl]cyclohexyl}phenoxy)-2-methylbutanoic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
7.210815283666667

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.002158565474649

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3984363919702276

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6151370882682805

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
139.87210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clinofibrate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250325
     RDKit          3D
Clinofibrate
 70 72  0  0  0  0  0  0  0  0999 V2000
   -5.0334    3.4513   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    2.1405   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    2.2028    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8187    2.6306    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    0.9479    1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    0.0443    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.8711    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -1.7867   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -1.8387    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.8011    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -1.9777   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -2.0619    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -1.2733    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.3539   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    0.4355   -1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    1.7002   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170    2.2078   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    2.5994   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    4.0206   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    1.8991    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    3.0817    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    0.9213    1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.2552   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -1.0503   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -3.6714   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -4.7913   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -5.6864    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -4.9209    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -3.5684    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.9413    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.0118    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    3.2885    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    3.1266    1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242    4.5610    0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152    4.0943   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745    3.3148   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    4.0264   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    1.8380   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    1.3676   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    2.2721    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259    2.1438    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058    3.7261    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -0.8208   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -2.4809   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -2.7748    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -1.4695    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    1.3885   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946    3.0846   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    2.4051   -2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    2.5145   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    2.2297   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    4.1315    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    4.3992   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    4.6650   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    0.6220    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.4677   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -0.8962   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -4.1763   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -3.0782   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -4.3968   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -5.3934   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -5.9322    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -6.5576    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -5.0199    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -5.5489    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -2.9579    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -3.6293    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -0.9406    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    0.6691    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    5.3159    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  9 30  1  0
 30 31  2  0
  3 32  1  0
 32 33  2  0
 32 34  1  0
 31  6  1  0
 29 10  1  0
 24 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
 12 45  1  0
 13 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 34 70  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.644  13.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.891  11.994   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.415  10.557   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.920  11.085   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.536  12.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.532  12.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.150   2.076   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.816   2.846   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.483   2.846   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.438   5.801   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.415   7.720   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.057   7.822   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.412   6.569   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.546   6.871   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.307   8.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.780   9.181   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.135   7.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.816   4.386   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.483   4.386   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.042   6.226   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.873   6.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.174   8.365   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.319   9.235   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.403  11.302   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.410  13.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.909  10.929   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.226  11.901   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.150   5.156   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.828  12.782   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.473  10.194   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.870  13.153   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -4.133  14.567   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.281   9.435   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.042  10.595   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    1   26                                                       
CONECT    6    2   27                                                       
CONECT    7    8    9                                                       
CONECT    8    7   18                                                       
CONECT    9    7   19                                                       
CONECT   10   14   20                                                       
CONECT   11   15   20                                                       
CONECT   12   16   21                                                       
CONECT   13   17   21                                                       
CONECT   14   10   22                                                       
CONECT   15   11   22                                                       
CONECT   16   12   23                                                       
CONECT   17   13   23                                                       
CONECT   18    8   28                                                       
CONECT   19    9   28                                                       
CONECT   20   10   11   28                                                  
CONECT   21   12   13   28                                                  
CONECT   22   14   15   33                                                  
CONECT   23   16   17   34                                                  
CONECT   24   26   29   30                                                  
CONECT   25   27   31   32                                                  
CONECT   26    3    5   24   33                                             
CONECT   27    4    6   25   34                                             
CONECT   28   18   19   20   21                                             
CONECT   29   24                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   25                                                            
CONECT   33   22   26                                                       
CONECT   34   23   27                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0250325
HETATM    1  C1  UNL     1      -5.033   3.451  -1.294  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.619   2.140  -0.708  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.431   2.203   0.818  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.819   2.631   1.366  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.204   0.948   1.345  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.201   0.044   1.081  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.316  -0.871   0.023  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.327  -1.787  -0.259  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.177  -1.839   0.494  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.067  -2.801   0.246  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.090  -1.978  -0.160  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.332  -2.062   0.408  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.403  -1.273   0.017  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.248  -0.354  -0.982  1.00  0.00           C  
HETATM   15  O2  UNL     1       4.284   0.435  -1.380  1.00  0.00           O  
HETATM   16  C14 UNL     1       4.557   1.700  -0.917  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.817   2.208  -1.643  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.402   2.599  -1.373  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.580   4.021  -0.932  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.790   1.899   0.517  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.052   3.082   0.962  1.00  0.00           O  
HETATM   22  O4  UNL     1       4.759   0.921   1.482  1.00  0.00           O  
HETATM   23  C19 UNL     1       1.979  -0.255  -1.576  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.931  -1.050  -1.170  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.405  -3.671  -0.937  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.638  -4.791  -1.038  1.00  0.00           C  
HETATM   27  C23 UNL     1       0.372  -5.686   0.144  1.00  0.00           C  
HETATM   28  C24 UNL     1       0.692  -4.921   1.397  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.131  -3.568   1.511  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.069  -0.941   1.529  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.054  -0.012   1.829  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.526   3.289   1.184  1.00  0.00           C  
HETATM   33  O5  UNL     1      -2.565   3.127   1.948  1.00  0.00           O  
HETATM   34  O6  UNL     1      -3.724   4.561   0.674  1.00  0.00           O  
HETATM   35  H1  UNL     1      -5.615   4.094  -0.599  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.574   3.315  -2.259  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.115   4.026  -1.556  1.00  0.00           H  
HETATM   38  H4  UNL     1      -3.638   1.838  -1.176  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.334   1.368  -0.984  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.864   2.272   2.427  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.626   2.144   0.822  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.906   3.726   1.382  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.210  -0.821  -0.551  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.459  -2.481  -1.096  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.481  -2.775   1.193  1.00  0.00           H  
HETATM   46  H12 UNL     1       4.336  -1.470   0.542  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.561   1.389  -1.633  1.00  0.00           H  
HETATM   48  H14 UNL     1       6.195   3.085  -1.107  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.555   2.405  -2.702  1.00  0.00           H  
HETATM   50  H16 UNL     1       3.254   2.515  -2.460  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.468   2.230  -0.884  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.160   4.131   0.093  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.617   4.399  -1.011  1.00  0.00           H  
HETATM   54  H20 UNL     1       2.987   4.665  -1.631  1.00  0.00           H  
HETATM   55  H21 UNL     1       5.642   0.622   1.904  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.860   0.468  -2.366  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.014  -0.896  -1.694  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.366  -4.176  -0.881  1.00  0.00           H  
HETATM   59  H25 UNL     1      -0.344  -3.078  -1.849  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.650  -4.397  -1.102  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.454  -5.393  -1.951  1.00  0.00           H  
HETATM   62  H28 UNL     1      -0.709  -5.932   0.131  1.00  0.00           H  
HETATM   63  H29 UNL     1       1.027  -6.558   0.089  1.00  0.00           H  
HETATM   64  H30 UNL     1       1.794  -5.020   1.551  1.00  0.00           H  
HETATM   65  H31 UNL     1       0.269  -5.549   2.241  1.00  0.00           H  
HETATM   66  H32 UNL     1       0.754  -2.958   2.192  1.00  0.00           H  
HETATM   67  H33 UNL     1      -0.864  -3.629   2.054  1.00  0.00           H  
HETATM   68  H34 UNL     1      -0.188  -0.941   2.150  1.00  0.00           H  
HETATM   69  H35 UNL     1      -1.927   0.669   2.670  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.831   5.316   1.364  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    5   32
CONECT    4   40   41   42
CONECT    5    6
CONECT    6    7    7   31
CONECT    7    8   43
CONECT    8    9    9   44
CONECT    9   10   30
CONECT   10   11   25   29
CONECT   11   12   12   24
CONECT   12   13   45
CONECT   13   14   14   46
CONECT   14   15   23
CONECT   15   16
CONECT   16   17   18   20
CONECT   17   47   48   49
CONECT   18   19   50   51
CONECT   19   52   53   54
CONECT   20   21   21   22
CONECT   22   55
CONECT   23   24   24   56
CONECT   24   57
CONECT   25   26   58   59
CONECT   26   27   60   61
CONECT   27   28   62   63
CONECT   28   29   64   65
CONECT   29   66   67
CONECT   30   31   31   68
CONECT   31   69
CONECT   32   33   33   34
CONECT   34   70
END

HMDB0250325
     RDKit          3D
Clinofibrate
 70 72  0  0  0  0  0  0  0  0999 V2000
   -5.0334    3.4513   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    2.1405   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312    2.2028    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8187    2.6306    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044    0.9479    1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    0.0443    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.8711    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3265   -1.7867   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772   -1.8387    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -2.8011    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -1.9777   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -2.0619    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031   -1.2733    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.3539   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    0.4355   -1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    1.7002   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170    2.2078   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    2.5994   -1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5801    4.0206   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    1.8991    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0524    3.0817    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    0.9213    1.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795   -0.2552   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -1.0503   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -3.6714   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383   -4.7913   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3716   -5.6864    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -4.9209    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1309   -3.5684    1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.9413    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.0118    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262    3.2885    1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651    3.1266    1.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242    4.5610    0.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152    4.0943   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745    3.3148   -2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146    4.0264   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    1.8380   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    1.3676   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    2.2721    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259    2.1438    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058    3.7261    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -0.8208   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -2.4809   -1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -2.7748    1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -1.4695    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    1.3885   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1946    3.0846   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    2.4051   -2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2543    2.5145   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    2.2297   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    4.1315    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    4.3992   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    4.6650   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    0.6220    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603    0.4677   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -0.8962   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -4.1763   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -3.0782   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -4.3968   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -5.3934   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -5.9322    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -6.5576    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -5.0199    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690   -5.5489    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -2.9579    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639   -3.6293    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882   -0.9406    2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    0.6691    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    5.3159    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  9 30  1  0
 30 31  2  0
  3 32  1  0
 32 33  2  0
 32 34  1  0
 31  6  1  0
 29 10  1  0
 24 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  4 40  1  0
  4 41  1  0
  4 42  1  0
  7 43  1  0
  8 44  1  0
 12 45  1  0
 13 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 34 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lipoclin	Kegg
Clinofibric acid	Generator
2-[4-[1-[4-(2-Carboxybutan-2-yloxy)phenyl]cyclohexyl]phenoxy]-2-methylbutanoate	Generator
Clinofibrate, (r,r)-(+)-isomer	MeSH
Clinofibrate, (r,s)-isomer	MeSH
Clinofibrate, (r,r)-(-)-isomer	MeSH
1,1-Bis(4'-(1''-carboxy-1''-methylpropoxy)phenyl)cyclohexane	MeSH
Clinofibrate, (r,r)-(+-)-isomer	MeSH
Clinofibrate	MeSH
2-(4-{1-[4-(1-carboxy-1-methylpropoxy)phenyl]cyclohexyl}phenoxy)-2-methylbutanoate	Generator

Chemical Formula

C₂₈H₃₆O₆

Average Molecular Weight

468.59

Monoisotopic Molecular Weight

468.251188879

IUPAC Name

2-(4-{1-[4-(1-carboxy-1-methylpropoxy)phenyl]cyclohexyl}phenoxy)-2-methylbutanoic acid

Traditional Name

clinofibrate

CAS Registry Number

Not Available

SMILES

CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(OC(C)(CC)C(O)=O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C28H36O6/c1-5-26(3,24(29)30)33-22-14-10-20(11-15-22)28(18-8-7-9-19-28)21-12-16-23(17-13-21)34-27(4,6-2)25(31)32/h10-17H,5-9,18-19H2,1-4H3,(H,29,30)(H,31,32)

InChI Key

BMOVQUBVGICXQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Phenoxyacetate
Phenoxy compound
Phenol ether
Alkyl aryl ether
Dicarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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)

Source

Exogenous

Exogenous (HMDB: HMDB0250325)

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	5.75	ALOGPS
logP	7.21	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.87 m³·mol⁻¹	ChemAxon
Polarizability	52.24 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	210.788	30932474
DeepCCS	[M-H]-	208.392	30932474
DeepCCS	[M-2H]-	241.277	30932474
DeepCCS	[M+Na]+	216.844	30932474
AllCCS	[M+H]+	214.3	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	216.0	32859911
AllCCS	[M+Na]+	216.5	32859911
AllCCS	[M-H]-	208.7	32859911
AllCCS	[M+Na-2H]-	210.3	32859911
AllCCS	[M+HCOO]-	212.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clinofibrate	CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(OC(C)(CC)C(O)=O)C=C1)C(O)=O	4128.3	Standard polar	33892256
Clinofibrate	CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(OC(C)(CC)C(O)=O)C=C1)C(O)=O	3237.1	Standard non polar	33892256
Clinofibrate	CCC(C)(OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(OC(C)(CC)C(O)=O)C=C1)C(O)=O	3402.8	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 - Clinofibrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-016r-3029700000-9e952bb8506e1ea9909f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clinofibrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clinofibrate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clinofibrate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clinofibrate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clinofibrate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	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 - Clinofibrate 10V, Positive-QTOF	splash10-014i-0002900000-87c3f16892f6a0bb8167	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clinofibrate 20V, Positive-QTOF	splash10-0gb9-8249800000-61b9e7efcdb9531674e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clinofibrate 40V, Positive-QTOF	splash10-1000-6193200000-513ef5faacf1e4535b91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clinofibrate 10V, Negative-QTOF	splash10-014i-0001900000-f8a03d79d619632f5e30	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clinofibrate 20V, Negative-QTOF	splash10-00xr-0019300000-a9b1aaff0b3e28b6afe1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clinofibrate 40V, Negative-QTOF	splash10-014i-0092000000-3538ea3bffab82196917	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clinofibrate 10V, Positive-QTOF	splash10-01di-0007900000-44bfb1d643ce756f2085	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clinofibrate 20V, Positive-QTOF	splash10-056r-3109200000-dee8de635768adf3b6d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clinofibrate 40V, Positive-QTOF	splash10-00di-4129100000-e4e3b2416f5b15174b49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clinofibrate 10V, Negative-QTOF	splash10-014i-0093200000-e6cdb9d146f668150356	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clinofibrate 20V, Negative-QTOF	splash10-01b9-3089000000-58070ebff63d0b985194	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clinofibrate 40V, Negative-QTOF	splash10-014i-0090000000-a2fa559fac3074e20df7	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

DB09006

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clinofibrate

METLIN ID

Not Available

PubChem Compound

2787

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 Clinofibrate (HMDB0250325)

MOL for HMDB0250325 (Clinofibrate)

3D MOL for HMDB0250325 (Clinofibrate)

3D SDF for HMDB0250325 (Clinofibrate)

3D-SDF for HMDB0250325 (Clinofibrate)

PDB for HMDB0250325 (Clinofibrate)

3D PDB for HMDB0250325 (Clinofibrate)

SMILES for HMDB0250325 (Clinofibrate)

INCHI for HMDB0250325 (Clinofibrate)

Structure for HMDB0250325 (Clinofibrate)

3D Structure for HMDB0250325 (Clinofibrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra