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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 20:30:10 UTC

Update Date

2021-09-24 20:30:10 UTC

HMDB ID

HMDB0304874

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trifarotene

Description

Trifarotene belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton. Based on a literature review very few articles have been published on Trifarotene.

Structure

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


  Mrv1652310211602232D          

 34 37  0  0  0  0            999 V2000
   -5.6091   -3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -3.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END

HMDB0304874
     RDKit          3D
Trifarotene
 67 70  0  0  0  0  0  0  0  0999 V2000
   -4.2016    0.5316   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    1.2085   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.9016    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    2.3632   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    0.3278   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    0.7358   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.0131    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.4328    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -0.3538   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    0.0820   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -0.7716   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -1.7584   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -2.5524   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -2.3753   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -3.2152   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -4.1014   -2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194   -3.0648   -0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414   -1.3939   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -0.5962    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    1.3714    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    2.2144    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    1.7434    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    2.4939    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    3.7905    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    4.0883    2.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    3.3505    3.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -1.2242    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -1.6756    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -0.8884    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -1.4725    0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -1.0556    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879   -2.3556    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -3.3873    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -2.6830   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.2886   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    1.2113   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.2224   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725    1.7880   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    1.6243    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    3.0306    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    3.0534   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    2.8941   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    1.9794   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    1.6904   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -1.3820   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -1.9260   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -3.3084   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4743   -2.7196    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825   -1.2491    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.1777    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    1.7646    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    3.2271    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    4.4590    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    4.2305    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    4.0895    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    5.1671    3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.6001    3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -1.8679    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -2.6507    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -0.5408    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -0.4317    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -2.6470    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8837   -2.1959    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150   -4.2309    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655   -3.8013    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -3.3325   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -2.3608   -1.2596 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
  2  5  1  0
  5  6  2  0
  6  7  1  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  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 29  5  1  0
 34 30  1  0
 22  8  1  0
 19 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
M  END


  Mrv1652310211602232D          

 34 37  0  0  0  0            999 V2000
   -5.6091   -3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -3.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071   -2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -3.7741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8781   -5.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7525    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0380    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304874

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C1=CC(=CC=C1N1CCCC1)C1=CC(=CC=C1OCCO)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)

> <INCHI_KEY>
MFBCDACCJCDGBA-UHFFFAOYSA-N

> <FORMULA>
C29H33NO4

> <MOLECULAR_WEIGHT>
459.586

> <EXACT_MASS>
459.240958547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.10819293435552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3'-[3-tert-butyl-4-(pyrrolidin-1-yl)phenyl]-4'-(2-hydroxyethoxy)-[1,1'-biphenyl]-4-carboxylic acid

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.151702798073605

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.102131728890384

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.972390713797541

> <JCHEM_PKA_STRONGEST_BASIC>
4.745939114220108

> <JCHEM_POLAR_SURFACE_AREA>
70.0

> <JCHEM_REFRACTIVITY>
136.97760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-[3-tert-butyl-4-(pyrrolidin-1-yl)phenyl]-4'-(2-hydroxyethoxy)-[1,1'-biphenyl]-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304874
     RDKit          3D
Trifarotene
 67 70  0  0  0  0  0  0  0  0999 V2000
   -4.2016    0.5316   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    1.2085   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.9016    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    2.3632   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    0.3278   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    0.7358   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.0131    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.4328    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -0.3538   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    0.0820   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -0.7716   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -1.7584   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -2.5524   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -2.3753   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -3.2152   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -4.1014   -2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194   -3.0648   -0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414   -1.3939   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -0.5962    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    1.3714    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    2.2144    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    1.7434    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    2.4939    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    3.7905    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    4.0883    2.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    3.3505    3.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -1.2242    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -1.6756    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -0.8884    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -1.4725    0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -1.0556    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879   -2.3556    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -3.3873    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -2.6830   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.2886   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    1.2113   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.2224   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725    1.7880   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    1.6243    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    3.0306    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    3.0534   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    2.8941   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    1.9794   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    1.6904   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -1.3820   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -1.9260   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -3.3084   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4743   -2.7196    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825   -1.2491    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.1777    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    1.7646    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    3.2271    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    4.4590    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    4.2305    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    4.0895    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    5.1671    3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.6001    3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -1.8679    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -2.6507    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -0.5408    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -0.4317    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -2.6470    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8837   -2.1959    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150   -4.2309    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655   -3.8013    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -3.3325   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -2.3608   -1.2596 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
  2  5  1  0
  5  6  2  0
  6  7  1  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  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 29  5  1  0
 34 30  1  0
 22  8  1  0
 19 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0     -10.470  -6.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.137  -5.505   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.367  -6.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.907  -4.171   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.803  -4.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.803  -3.195   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.469  -2.425   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.136  -3.195   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.136  -4.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.469  -5.505   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.469  -7.045   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -5.223  -7.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.699  -9.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.239  -9.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.715  -7.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.469  -0.885   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.803  -0.115   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.803   1.425   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.469   2.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.136   1.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.802  -0.885   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.468  -3.195   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.468  -4.735   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.137   2.195   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.470   1.425   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.804   2.195   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.804   3.735   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.470   4.505   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.137   3.735   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.138   4.505   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -14.471   3.735   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -13.138   6.045   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    7   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   18   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0304874
HETATM    1  C1  UNL     1      -4.202   0.532  -1.937  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.447   1.209  -0.805  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.301   1.902   0.194  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.697   2.363  -1.535  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.397   0.328  -0.248  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.083   0.736  -0.230  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.037   0.013   0.275  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.346   0.433   0.299  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.417  -0.354  -0.052  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.719   0.082  -0.017  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.832  -0.772  -0.393  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.760  -1.758  -1.348  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.846  -2.552  -1.677  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.058  -2.375  -1.046  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.205  -3.215  -1.395  1.00  0.00           C  
HETATM   16  O1  UNL     1       8.071  -4.101  -2.279  1.00  0.00           O  
HETATM   17  O2  UNL     1       9.419  -3.065  -0.787  1.00  0.00           O  
HETATM   18  C16 UNL     1       7.141  -1.394  -0.091  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.048  -0.596   0.239  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.961   1.371   0.391  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.906   2.214   0.759  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.630   1.743   0.711  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.557   2.494   1.048  1.00  0.00           O  
HETATM   24  C21 UNL     1       0.529   3.790   1.506  1.00  0.00           C  
HETATM   25  C22 UNL     1       1.154   4.088   2.820  1.00  0.00           C  
HETATM   26  O4  UNL     1       0.542   3.350   3.839  1.00  0.00           O  
HETATM   27  C23 UNL     1      -0.383  -1.224   0.798  1.00  0.00           C  
HETATM   28  C24 UNL     1      -1.682  -1.676   0.801  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.726  -0.888   0.267  1.00  0.00           C  
HETATM   30  N1  UNL     1      -3.998  -1.473   0.319  1.00  0.00           N  
HETATM   31  C26 UNL     1      -5.139  -1.056   1.093  1.00  0.00           C  
HETATM   32  C27 UNL     1      -5.788  -2.356   1.551  1.00  0.00           C  
HETATM   33  C28 UNL     1      -5.353  -3.387   0.576  1.00  0.00           C  
HETATM   34  C29 UNL     1      -4.462  -2.683  -0.398  1.00  0.00           C  
HETATM   35  H1  UNL     1      -3.559  -0.289  -2.310  1.00  0.00           H  
HETATM   36  H2  UNL     1      -4.350   1.211  -2.822  1.00  0.00           H  
HETATM   37  H3  UNL     1      -5.211   0.222  -1.650  1.00  0.00           H  
HETATM   38  H4  UNL     1      -5.373   1.788  -0.109  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.115   1.624   1.253  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.173   3.031   0.206  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.331   3.053  -0.784  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.509   2.894  -2.097  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.998   1.979  -2.274  1.00  0.00           H  
HETATM   44  H10 UNL     1      -0.849   1.690  -0.637  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.179  -1.382  -0.374  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.838  -1.926  -1.859  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.742  -3.308  -2.428  1.00  0.00           H  
HETATM   48  H14 UNL     1       9.474  -2.720   0.157  1.00  0.00           H  
HETATM   49  H15 UNL     1       8.083  -1.249   0.406  1.00  0.00           H  
HETATM   50  H16 UNL     1       6.136   0.178   1.000  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.987   1.765   0.435  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.177   3.227   1.049  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.071   4.459   0.751  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.514   4.231   1.478  1.00  0.00           H  
HETATM   55  H21 UNL     1       2.228   4.090   2.869  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.853   5.167   3.047  1.00  0.00           H  
HETATM   57  H23 UNL     1       0.084   2.600   3.403  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.395  -1.868   1.223  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.926  -2.651   1.218  1.00  0.00           H  
HETATM   60  H26 UNL     1      -4.781  -0.541   2.002  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.868  -0.432   0.544  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.448  -2.647   2.574  1.00  0.00           H  
HETATM   63  H29 UNL     1      -6.884  -2.196   1.515  1.00  0.00           H  
HETATM   64  H30 UNL     1      -4.815  -4.231   1.062  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.266  -3.801   0.061  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.630  -3.332  -0.665  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.095  -2.361  -1.260  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4    5
CONECT    3   38   39   40
CONECT    4   41   42   43
CONECT    5    6    6   29
CONECT    6    7   44
CONECT    7    8   27   27
CONECT    8    9    9   22
CONECT    9   10   45
CONECT   10   11   20   20
CONECT   11   12   12   19
CONECT   12   13   46
CONECT   13   14   14   47
CONECT   14   15   18
CONECT   15   16   16   17
CONECT   17   48
CONECT   18   19   19   49
CONECT   19   50
CONECT   20   21   51
CONECT   21   22   22   52
CONECT   22   23
CONECT   23   24
CONECT   24   25   53   54
CONECT   25   26   55   56
CONECT   26   57
CONECT   27   28   58
CONECT   28   29   29   59
CONECT   29   30
CONECT   30   31   34
CONECT   31   32   60   61
CONECT   32   33   62   63
CONECT   33   34   64   65
CONECT   34   66   67
END

HMDB0304874
     RDKit          3D
Trifarotene
 67 70  0  0  0  0  0  0  0  0999 V2000
   -4.2016    0.5316   -1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    1.2085   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    1.9016    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    2.3632   -1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973    0.3278   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0831    0.7358   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0372    0.0131    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.4328    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -0.3538   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    0.0820   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -0.7716   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -1.7584   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8464   -2.5524   -1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583   -2.3753   -1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -3.2152   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0708   -4.1014   -2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194   -3.0648   -0.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414   -1.3939   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -0.5962    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    1.3714    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    2.2144    0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    1.7434    0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    2.4939    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    3.7905    1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    4.0883    2.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    3.3505    3.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835   -1.2242    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -1.6756    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -0.8884    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -1.4725    0.3186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -1.0556    1.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879   -2.3556    1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3530   -3.3873    0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -2.6830   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594   -0.2886   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497    1.2113   -2.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2109    0.2224   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725    1.7880   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    1.6243    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    3.0306    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314    3.0534   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    2.8941   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    1.9794   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    1.6904   -0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787   -1.3820   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377   -1.9260   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423   -3.3084   -2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4743   -2.7196    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825   -1.2491    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    0.1777    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9869    1.7646    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    3.2271    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    4.4590    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144    4.2305    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    4.0895    2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    5.1671    3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.6001    3.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -1.8679    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9260   -2.6507    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -0.5408    2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8680   -0.4317    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4478   -2.6470    2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8837   -2.1959    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150   -4.2309    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655   -3.8013    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -3.3325   -0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -2.3608   -1.2596 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
  2  5  1  0
  5  6  2  0
  6  7  1  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  2  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 29  5  1  0
 34 30  1  0
 22  8  1  0
 19 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
 31 61  1  0
 32 62  1  0
 32 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CD5789	ChEMBL

Chemical Formula

C₂₉H₃₃NO₄

Average Molecular Weight

459.586

Monoisotopic Molecular Weight

459.240958547

IUPAC Name

3'-[3-tert-butyl-4-(pyrrolidin-1-yl)phenyl]-4'-(2-hydroxyethoxy)-[1,1'-biphenyl]-4-carboxylic acid

Traditional Name

3'-[3-tert-butyl-4-(pyrrolidin-1-yl)phenyl]-4'-(2-hydroxyethoxy)-[1,1'-biphenyl]-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC(=CC=C1N1CCCC1)C1=CC(=CC=C1OCCO)C1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)

InChI Key

MFBCDACCJCDGBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

M-terphenyls

Alternative Parents

Substituents

Meta-terphenyl
Biphenyl
1-phenylpyrrolidine
Benzoic acid or derivatives
Benzoic acid
Phenylpropane
Aniline or substituted anilines
Dialkylarylamine
Benzoyl
Phenoxy compound
Tertiary aliphatic/aromatic amine
Phenol ether
Alkyl aryl ether
Pyrrolidine
Pyrrole
Amino acid
Amino acid or derivatives
Tertiary amine
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Carboxylic acid
Organic oxygen compound
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Organic oxide
Alcohol
Amine
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	6.12	ALOGPS
logP	5.15	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	4.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	136.98 m³·mol⁻¹	ChemAxon
Polarizability	53.11 Å³	ChemAxon
Number of Rings	4	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
AllCCS	[M+H]+	213.149	32859911
AllCCS	[M+H-H2O]+	210.896	32859911
AllCCS	[M+Na]+	215.813	32859911
AllCCS	[M+NH4]+	215.221	32859911
AllCCS	[M-H]-	215.639	32859911
AllCCS	[M+Na-2H]-	216.527	32859911
AllCCS	[M+HCOO]-	217.667	32859911
DeepCCS	[M+H]+	207.099	30932474
DeepCCS	[M-H]-	204.741	30932474
DeepCCS	[M-2H]-	238.213	30932474
DeepCCS	[M+Na]+	213.441	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 10V, Positive-QTOF	splash10-03dl-0001900000-d5b6a62aff81026edd11	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 20V, Positive-QTOF	splash10-01ow-3017900000-712e3f6954f265e246bc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 40V, Positive-QTOF	splash10-0fr2-2019000000-259c761e96857e7c09d1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 10V, Negative-QTOF	splash10-0bt9-0001900000-a931d899f1446ce1248c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 20V, Negative-QTOF	splash10-03di-1017900000-5c8129886ac7474ec1cf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 40V, Negative-QTOF	splash10-02mj-1019100000-223b86e21fa701a40e41	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 10V, Positive-QTOF	splash10-014i-0003900000-5cd0a1fa8bcc7a5a21b9	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 20V, Positive-QTOF	splash10-0292-0005900000-333608a3eaf294ff1247	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 40V, Positive-QTOF	splash10-00dj-7009400000-3a18b9bb14814ce31b45	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 10V, Negative-QTOF	splash10-08fr-0001900000-16e2650a7f614e575221	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 20V, Negative-QTOF	splash10-08fr-4006900000-910886ca2a06c60d7ddc	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trifarotene 40V, Negative-QTOF	splash10-0c03-1009200000-838bc4bdd33543bcd81b	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12808

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9693029

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

Not Available

Showing metabocard for Trifarotene (HMDB0304874)

MOL for HMDB0304874 (Trifarotene)

3D MOL for HMDB0304874 (Trifarotene)

3D SDF for HMDB0304874 (Trifarotene)

3D-SDF for HMDB0304874 (Trifarotene)

PDB for HMDB0304874 (Trifarotene)

3D PDB for HMDB0304874 (Trifarotene)

SMILES for HMDB0304874 (Trifarotene)

INCHI for HMDB0304874 (Trifarotene)

Structure for HMDB0304874 (Trifarotene)

3D Structure for HMDB0304874 (Trifarotene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra