You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 21:16:17 UTC

Update Date

2021-09-24 21:16:18 UTC

HMDB ID

HMDB0304897

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Revefenacin

Description

Revefenacin, also known as yupelri, belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review very few articles have been published on Revefenacin.

Structure

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


  Mrv1652310201622542D          

 44 48  0  0  0  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0304897
     RDKit          3D
Revefenacin
 87 91  0  0  0  0  0  0  0  0999 V2000
    1.1122    0.6865   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.6958   -1.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -1.4099   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.9711   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -2.6519   -1.5178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -3.3339   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -2.6127   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -1.4332   -1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -1.0872   -0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8778    0.1495   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    0.8421    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2256    0.4989   -0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6593    1.6899    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288    2.6117    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3295    3.7677    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6629    4.0271    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5160    3.1504    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0190    1.9916    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9508    1.1036   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8248    0.7548   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7069   -0.0852   -2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7647   -0.6052   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9381   -0.2902   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0383    0.5570    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -1.8582   -2.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -1.7875   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -1.4601   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -2.7305   -0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -1.0651    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.2211    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219    0.5890    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413   -0.3685    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -0.0009    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -0.2116    1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791    0.1038    1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6583    0.8244    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9965    1.5055   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0853    2.0256   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0515    2.9654   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1572    1.5979   -2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445    0.5290   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2842   -0.3362   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865   -1.6671    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -2.0131    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    1.0323    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    1.2845   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    0.9436   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -2.2660   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.7614   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -2.7402   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -1.2180   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -3.5824    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -4.3581   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -3.3134   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -2.3261    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -0.6182   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9321   -0.2060   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    2.4794    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    4.4617    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0371    4.9199    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5849    3.3409    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9844    1.1692   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6031   -0.3538   -3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4924   -1.2804   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7896   -0.7114    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1840    0.7951    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -2.9070   -2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -1.1469   -3.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -0.7217   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.9498   -3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.0453    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    1.6501    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685    1.0453    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -0.6015    3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -0.8644    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148    0.6821    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    1.6167    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4289    0.1426    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4314    2.3737    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    2.7823    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1822    3.8364   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8387   -0.1066   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266    1.0570   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -0.1964   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   -1.4226   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -2.4724    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -3.0507    0.1514 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 37 41  1  0
 41 42  1  0
 32 43  1  0
 43 44  2  0
 26  5  1  0
 44 29  1  0
 18 13  1  0
 24 19  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 39 80  1  0
 39 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
M  END


  Mrv1652310201622542D          

 44 48  0  0  0  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304897

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CCN1CCC(CC1)OC(=O)NC1=CC=CC=C1C1=CC=CC=C1)C(=O)C1=CC=C(CN2CCC(CC2)C(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)

> <INCHI_KEY>
FYDWDCIFZSGNBU-UHFFFAOYSA-N

> <FORMULA>
C35H43N5O4

> <MOLECULAR_WEIGHT>
597.76

> <EXACT_MASS>
597.331504885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
66.91900796308387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(1-{4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl}-N-methylformamido)ethyl]piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.8115569050000015

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
16.23747344410342

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.740820071938426

> <JCHEM_PKA_STRONGEST_BASIC>
8.646514538241089

> <JCHEM_POLAR_SURFACE_AREA>
108.21

> <JCHEM_REFRACTIVITY>
174.8395

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(1-{4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl}-N-methylformamido)ethyl]piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304897
     RDKit          3D
Revefenacin
 87 91  0  0  0  0  0  0  0  0999 V2000
    1.1122    0.6865   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.6958   -1.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -1.4099   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.9711   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -2.6519   -1.5178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -3.3339   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -2.6127   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -1.4332   -1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -1.0872   -0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8778    0.1495   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    0.8421    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2256    0.4989   -0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6593    1.6899    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288    2.6117    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3295    3.7677    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6629    4.0271    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5160    3.1504    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0190    1.9916    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9508    1.1036   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8248    0.7548   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7069   -0.0852   -2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7647   -0.6052   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9381   -0.2902   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0383    0.5570    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -1.8582   -2.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -1.7875   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -1.4601   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -2.7305   -0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -1.0651    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.2211    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219    0.5890    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413   -0.3685    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -0.0009    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -0.2116    1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791    0.1038    1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6583    0.8244    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9965    1.5055   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0853    2.0256   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0515    2.9654   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1572    1.5979   -2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445    0.5290   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2842   -0.3362   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865   -1.6671    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -2.0131    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    1.0323    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    1.2845   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    0.9436   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -2.2660   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.7614   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -2.7402   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -1.2180   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -3.5824    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -4.3581   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -3.3134   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -2.3261    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -0.6182   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9321   -0.2060   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    2.4794    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    4.4617    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0371    4.9199    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5849    3.3409    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9844    1.1692   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6031   -0.3538   -3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4924   -1.2804   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7896   -0.7114    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1840    0.7951    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -2.9070   -2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -1.1469   -3.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -0.7217   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.9498   -3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.0453    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    1.6501    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685    1.0453    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -0.6015    3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -0.8644    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148    0.6821    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    1.6167    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4289    0.1426    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4314    2.3737    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    2.7823    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1822    3.8364   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8387   -0.1066   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266    1.0570   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -0.1964   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   -1.4226   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -2.4724    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -3.0507    0.1514 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 37 41  1  0
 41 42  1  0
 32 43  1  0
 43 44  2  0
 26  5  1  0
 44 29  1  0
 18 13  1  0
 24 19  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 39 80  1  0
 39 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -9.336  -5.390   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -8.002  -9.240   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -9.336 -16.170   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0     -12.003   2.310   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -17.338   3.850   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0     -16.004   6.160   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27    2   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0304897
HETATM    1  C1  UNL     1       1.112   0.687  -0.826  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.373  -0.696  -1.029  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.308  -1.410  -1.791  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.641  -1.971  -0.790  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.709  -2.652  -1.518  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.598  -3.334  -0.648  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.802  -2.613  -0.170  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.198  -1.433  -1.071  1.00  0.00           C  
HETATM    9  O1  UNL     1      -5.524  -1.087  -0.889  1.00  0.00           O  
HETATM   10  C7  UNL     1      -5.878   0.150  -0.304  1.00  0.00           C  
HETATM   11  O2  UNL     1      -4.884   0.842   0.011  1.00  0.00           O  
HETATM   12  N3  UNL     1      -7.226   0.499  -0.122  1.00  0.00           N  
HETATM   13  C8  UNL     1      -7.659   1.690   0.458  1.00  0.00           C  
HETATM   14  C9  UNL     1      -6.829   2.612   1.074  1.00  0.00           C  
HETATM   15  C10 UNL     1      -7.329   3.768   1.687  1.00  0.00           C  
HETATM   16  C11 UNL     1      -8.663   4.027   1.698  1.00  0.00           C  
HETATM   17  C12 UNL     1      -9.516   3.150   1.104  1.00  0.00           C  
HETATM   18  C13 UNL     1      -9.019   1.992   0.489  1.00  0.00           C  
HETATM   19  C14 UNL     1      -9.951   1.104  -0.183  1.00  0.00           C  
HETATM   20  C15 UNL     1      -9.825   0.755  -1.508  1.00  0.00           C  
HETATM   21  C16 UNL     1     -10.707  -0.085  -2.145  1.00  0.00           C  
HETATM   22  C17 UNL     1     -11.765  -0.605  -1.438  1.00  0.00           C  
HETATM   23  C18 UNL     1     -11.938  -0.290  -0.112  1.00  0.00           C  
HETATM   24  C19 UNL     1     -11.038   0.557   0.509  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.806  -1.858  -2.460  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.292  -1.788  -2.499  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.481  -1.460  -0.640  1.00  0.00           C  
HETATM   28  O3  UNL     1       2.448  -2.731  -0.947  1.00  0.00           O  
HETATM   29  C23 UNL     1       3.665  -1.065   0.052  1.00  0.00           C  
HETATM   30  C24 UNL     1       3.963   0.221   0.425  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.122   0.589   1.109  1.00  0.00           C  
HETATM   32  C26 UNL     1       6.041  -0.368   1.446  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.277  -0.001   2.160  1.00  0.00           C  
HETATM   34  N4  UNL     1       8.433  -0.212   1.368  1.00  0.00           N  
HETATM   35  C28 UNL     1       9.679   0.104   1.925  1.00  0.00           C  
HETATM   36  C29 UNL     1      10.658   0.824   1.047  1.00  0.00           C  
HETATM   37  C30 UNL     1       9.997   1.505  -0.132  1.00  0.00           C  
HETATM   38  C31 UNL     1      11.085   2.026  -0.997  1.00  0.00           C  
HETATM   39  N5  UNL     1      12.052   2.965  -0.587  1.00  0.00           N  
HETATM   40  O4  UNL     1      11.157   1.598  -2.192  1.00  0.00           O  
HETATM   41  C32 UNL     1       9.144   0.529  -0.885  1.00  0.00           C  
HETATM   42  C33 UNL     1       8.284  -0.336  -0.025  1.00  0.00           C  
HETATM   43  C34 UNL     1       5.787  -1.667   1.095  1.00  0.00           C  
HETATM   44  C35 UNL     1       4.637  -2.013   0.419  1.00  0.00           C  
HETATM   45  H1  UNL     1       1.050   1.032   0.213  1.00  0.00           H  
HETATM   46  H2  UNL     1       1.796   1.285  -1.486  1.00  0.00           H  
HETATM   47  H3  UNL     1       0.088   0.944  -1.276  1.00  0.00           H  
HETATM   48  H4  UNL     1       0.796  -2.266  -2.311  1.00  0.00           H  
HETATM   49  H5  UNL     1      -0.107  -0.761  -2.556  1.00  0.00           H  
HETATM   50  H6  UNL     1      -0.122  -2.740  -0.194  1.00  0.00           H  
HETATM   51  H7  UNL     1      -1.092  -1.218  -0.121  1.00  0.00           H  
HETATM   52  H8  UNL     1      -1.993  -3.582   0.284  1.00  0.00           H  
HETATM   53  H9  UNL     1      -2.878  -4.358  -1.023  1.00  0.00           H  
HETATM   54  H10 UNL     1      -4.688  -3.313  -0.259  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.794  -2.326   0.892  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.506  -0.618  -0.747  1.00  0.00           H  
HETATM   57  H13 UNL     1      -7.932  -0.206  -0.442  1.00  0.00           H  
HETATM   58  H14 UNL     1      -5.778   2.479   1.112  1.00  0.00           H  
HETATM   59  H15 UNL     1      -6.630   4.462   2.159  1.00  0.00           H  
HETATM   60  H16 UNL     1      -9.037   4.920   2.171  1.00  0.00           H  
HETATM   61  H17 UNL     1     -10.585   3.341   1.104  1.00  0.00           H  
HETATM   62  H18 UNL     1      -8.984   1.169  -2.079  1.00  0.00           H  
HETATM   63  H19 UNL     1     -10.603  -0.354  -3.183  1.00  0.00           H  
HETATM   64  H20 UNL     1     -12.492  -1.280  -1.907  1.00  0.00           H  
HETATM   65  H21 UNL     1     -12.790  -0.711   0.451  1.00  0.00           H  
HETATM   66  H22 UNL     1     -11.184   0.795   1.549  1.00  0.00           H  
HETATM   67  H23 UNL     1      -4.081  -2.907  -2.685  1.00  0.00           H  
HETATM   68  H24 UNL     1      -4.169  -1.147  -3.237  1.00  0.00           H  
HETATM   69  H25 UNL     1      -2.062  -0.722  -2.173  1.00  0.00           H  
HETATM   70  H26 UNL     1      -1.954  -1.950  -3.526  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.312   1.045   0.205  1.00  0.00           H  
HETATM   72  H28 UNL     1       5.289   1.650   1.372  1.00  0.00           H  
HETATM   73  H29 UNL     1       7.168   1.045   2.531  1.00  0.00           H  
HETATM   74  H30 UNL     1       7.395  -0.601   3.111  1.00  0.00           H  
HETATM   75  H31 UNL     1      10.185  -0.864   2.219  1.00  0.00           H  
HETATM   76  H32 UNL     1       9.615   0.682   2.873  1.00  0.00           H  
HETATM   77  H33 UNL     1      11.219   1.617   1.591  1.00  0.00           H  
HETATM   78  H34 UNL     1      11.429   0.143   0.615  1.00  0.00           H  
HETATM   79  H35 UNL     1       9.431   2.374   0.246  1.00  0.00           H  
HETATM   80  H36 UNL     1      12.627   2.782   0.247  1.00  0.00           H  
HETATM   81  H37 UNL     1      12.182   3.836  -1.123  1.00  0.00           H  
HETATM   82  H38 UNL     1       9.839  -0.107  -1.483  1.00  0.00           H  
HETATM   83  H39 UNL     1       8.527   1.057  -1.644  1.00  0.00           H  
HETATM   84  H40 UNL     1       7.206  -0.196  -0.278  1.00  0.00           H  
HETATM   85  H41 UNL     1       8.477  -1.423  -0.285  1.00  0.00           H  
HETATM   86  H42 UNL     1       6.466  -2.472   1.329  1.00  0.00           H  
HETATM   87  H43 UNL     1       4.456  -3.051   0.151  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   27
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   26
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   25   56
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   57
CONECT   13   14   14   18
CONECT   14   15   58
CONECT   15   16   16   59
CONECT   16   17   60
CONECT   17   18   18   61
CONECT   18   19
CONECT   19   20   20   24
CONECT   20   21   62
CONECT   21   22   22   63
CONECT   22   23   64
CONECT   23   24   24   65
CONECT   24   66
CONECT   25   26   67   68
CONECT   26   69   70
CONECT   27   28   28   29
CONECT   29   30   30   44
CONECT   30   31   71
CONECT   31   32   32   72
CONECT   32   33   43
CONECT   33   34   73   74
CONECT   34   35   42
CONECT   35   36   75   76
CONECT   36   37   77   78
CONECT   37   38   41   79
CONECT   38   39   40   40
CONECT   39   80   81
CONECT   41   42   82   83
CONECT   42   84   85
CONECT   43   44   44   86
CONECT   44   87
END

HMDB0304897
     RDKit          3D
Revefenacin
 87 91  0  0  0  0  0  0  0  0999 V2000
    1.1122    0.6865   -0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3727   -0.6958   -1.0294 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076   -1.4099   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.9711   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -2.6519   -1.5178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -3.3339   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -2.6127   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -1.4332   -1.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5237   -1.0872   -0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8778    0.1495   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    0.8421    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2256    0.4989   -0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6593    1.6899    0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288    2.6117    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3295    3.7677    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6629    4.0271    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5160    3.1504    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0190    1.9916    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9508    1.1036   -0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8248    0.7548   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7069   -0.0852   -2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7647   -0.6052   -1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9381   -0.2902   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0383    0.5570    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057   -1.8582   -2.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -1.7875   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -1.4601   -0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -2.7305   -0.9466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -1.0651    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.2211    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219    0.5890    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413   -0.3685    1.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768   -0.0009    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -0.2116    1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791    0.1038    1.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6583    0.8244    1.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9965    1.5055   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0853    2.0256   -0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0515    2.9654   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1572    1.5979   -2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1445    0.5290   -0.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2842   -0.3362   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865   -1.6671    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -2.0131    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497    1.0323    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    1.2845   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    0.9436   -1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -2.2660   -2.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.7614   -2.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -2.7402   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -1.2180   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9933   -3.5824    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783   -4.3581   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880   -3.3134   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940   -2.3261    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -0.6182   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9321   -0.2060   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    2.4794    1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295    4.4617    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0371    4.9199    2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5849    3.3409    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9844    1.1692   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6031   -0.3538   -3.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4924   -1.2804   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7896   -0.7114    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1840    0.7951    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -2.9070   -2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -1.1469   -3.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -0.7217   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -1.9498   -3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.0453    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886    1.6501    1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685    1.0453    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949   -0.6015    3.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -0.8644    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6148    0.6821    2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    1.6167    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4289    0.1426    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4314    2.3737    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    2.7823    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1822    3.8364   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8387   -0.1066   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5266    1.0570   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064   -0.1964   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   -1.4226   -0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663   -2.4724    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -3.0507    0.1514 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  1  0
  2 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 37 41  1  0
 41 42  1  0
 32 43  1  0
 43 44  2  0
 26  5  1  0
 44 29  1  0
 18 13  1  0
 24 19  1  0
 42 34  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
 12 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 30 71  1  0
 31 72  1  0
 33 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 36 77  1  0
 36 78  1  0
 37 79  1  0
 39 80  1  0
 39 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  0
 42 85  1  0
 43 86  1  0
 44 87  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Yupelri	MeSH
Biphenyl-2-ylcarbamic acid 1-(2-((4-(4-carbamoylpiperidin-1-ylmethyl)benzoyl)methylamino)ethyl)piperidin-4-yl ester	MeSH
1-({4-[(2-{4-[({[1,1'-biphenyl]-2-yl}-C-hydroxycarbonimidoyl)oxy]piperidin-1-yl}ethyl)(methyl)carbamoyl]phenyl}methyl)piperidine-4-carboximidate	Generator

Chemical Formula

C₃₅H₄₃N₅O₄

Average Molecular Weight

597.76

Monoisotopic Molecular Weight

597.331504885

IUPAC Name

1-[2-(1-{4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl}-N-methylformamido)ethyl]piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate

Traditional Name

1-[2-(1-{4-[(4-carbamoylpiperidin-1-yl)methyl]phenyl}-N-methylformamido)ethyl]piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate

CAS Registry Number

Not Available

SMILES

CN(CCN1CCC(CC1)OC(=O)NC1=CC=CC=C1C1=CC=CC=C1)C(=O)C1=CC=C(CN2CCC(CC2)C(N)=O)C=C1

InChI Identifier

InChI=1S/C35H43N5O4/c1-38(34(42)29-13-11-26(12-14-29)25-40-19-15-28(16-20-40)33(36)41)23-24-39-21-17-30(18-22-39)44-35(43)37-32-10-6-5-9-31(32)27-7-3-2-4-8-27/h2-14,28,30H,15-25H2,1H3,(H2,36,41)(H,37,43)

InChI Key

FYDWDCIFZSGNBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Biphenyl
Phenylcarbamic acid ester
Benzamide
Benzoic acid or derivatives
Piperidinecarboxamide
Benzoyl
Benzylamine
Phenylmethylamine
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Carbamic acid ester
Tertiary aliphatic amine
Tertiary amine
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
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	4.24	ALOGPS
logP	3.81	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	8.65	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.21 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	174.84 m³·mol⁻¹	ChemAxon
Polarizability	66.92 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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]+	240.775	32859911
AllCCS	[M+H-H2O]+	239.858	32859911
AllCCS	[M+Na]+	241.814	32859911
AllCCS	[M+NH4]+	241.588	32859911
AllCCS	[M-H]-	220.298	32859911
AllCCS	[M+Na-2H]-	223.303	32859911
AllCCS	[M+HCOO]-	226.726	32859911
DeepCCS	[M+H]+	230.544	30932474
DeepCCS	[M-H]-	228.234	30932474
DeepCCS	[M-2H]-	261.475	30932474
DeepCCS	[M+Na]+	236.403	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Revefenacin,1TMS,isomer #1	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C)CC2)C=C1	4994.9	Semi standard non polar	33892256
Revefenacin,1TMS,isomer #1	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C)CC2)C=C1	3864.8	Standard non polar	33892256
Revefenacin,1TMS,isomer #1	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C)CC2)C=C1	6591.2	Standard polar	33892256
Revefenacin,1TMS,isomer #2	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(N)=O)CC2)C=C1	4907.4	Semi standard non polar	33892256
Revefenacin,1TMS,isomer #2	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(N)=O)CC2)C=C1	3619.1	Standard non polar	33892256
Revefenacin,1TMS,isomer #2	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(N)=O)CC2)C=C1	6961.3	Standard polar	33892256
Revefenacin,2TMS,isomer #1	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C)CC2)C=C1	4789.1	Semi standard non polar	33892256
Revefenacin,2TMS,isomer #1	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C)CC2)C=C1	3798.1	Standard non polar	33892256
Revefenacin,2TMS,isomer #1	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C)CC2)C=C1	6191.1	Standard polar	33892256
Revefenacin,2TMS,isomer #2	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CC2)C=C1	5017.5	Semi standard non polar	33892256
Revefenacin,2TMS,isomer #2	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CC2)C=C1	4024.1	Standard non polar	33892256
Revefenacin,2TMS,isomer #2	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CC2)C=C1	6364.9	Standard polar	33892256
Revefenacin,3TMS,isomer #1	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CC2)C=C1	4863.7	Semi standard non polar	33892256
Revefenacin,3TMS,isomer #1	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CC2)C=C1	3989.6	Standard non polar	33892256
Revefenacin,3TMS,isomer #1	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)CC2)C=C1	5913.0	Standard polar	33892256
Revefenacin,1TBDMS,isomer #1	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C(C)(C)C)CC2)C=C1	5156.9	Semi standard non polar	33892256
Revefenacin,1TBDMS,isomer #1	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C(C)(C)C)CC2)C=C1	4135.9	Standard non polar	33892256
Revefenacin,1TBDMS,isomer #1	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C(C)(C)C)CC2)C=C1	6600.5	Standard polar	33892256
Revefenacin,1TBDMS,isomer #2	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(N)=O)CC2)C=C1	5119.5	Semi standard non polar	33892256
Revefenacin,1TBDMS,isomer #2	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(N)=O)CC2)C=C1	3912.0	Standard non polar	33892256
Revefenacin,1TBDMS,isomer #2	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(N)=O)CC2)C=C1	6939.6	Standard polar	33892256
Revefenacin,2TBDMS,isomer #1	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C(C)(C)C)CC2)C=C1	5151.4	Semi standard non polar	33892256
Revefenacin,2TBDMS,isomer #1	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C(C)(C)C)CC2)C=C1	4367.4	Standard non polar	33892256
Revefenacin,2TBDMS,isomer #1	CN(CCN1CCC(OC(=O)N(C2=CC=CC=C2C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N[Si](C)(C)C(C)(C)C)CC2)C=C1	6186.7	Standard polar	33892256
Revefenacin,2TBDMS,isomer #2	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2)C=C1	5331.5	Semi standard non polar	33892256
Revefenacin,2TBDMS,isomer #2	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2)C=C1	4579.9	Standard non polar	33892256
Revefenacin,2TBDMS,isomer #2	CN(CCN1CCC(OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CN2CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2)C=C1	6291.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 10V, Positive-QTOF	splash10-0f6t-0645790000-641f1a52fd27fb341be6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 20V, Positive-QTOF	splash10-014i-0943210000-9d5dc2932532f3ba20e3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 40V, Positive-QTOF	splash10-014j-0940000000-349d9975fec5d95a05ad	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 10V, Negative-QTOF	splash10-0007-0910330000-43671787dda8481e523b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 20V, Negative-QTOF	splash10-00kf-0911110000-8bc4af1cb36d004a80a6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 40V, Negative-QTOF	splash10-00kf-4910000000-0f2db02386b403b45625	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 10V, Positive-QTOF	splash10-0002-0001090000-1072b90b380da46d9c4d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 20V, Positive-QTOF	splash10-0002-0234290000-bef4d8ec5b012c3f1219	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 40V, Positive-QTOF	splash10-0002-5945020000-07843a1dc4454660669c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 10V, Negative-QTOF	splash10-0002-0041190000-7d0207050c49ebd7f3c1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 20V, Negative-QTOF	splash10-0hfw-1653290000-2df29617f8d75130cd81	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Revefenacin 40V, Negative-QTOF	splash10-0006-5920040000-d6323f2b7aea2e741eaf	2021-10-11	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

DB11855

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9928376

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11753673

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 Revefenacin (HMDB0304897)

MOL for HMDB0304897 (Revefenacin)

3D MOL for HMDB0304897 (Revefenacin)

3D SDF for HMDB0304897 (Revefenacin)

3D-SDF for HMDB0304897 (Revefenacin)

PDB for HMDB0304897 (Revefenacin)

3D PDB for HMDB0304897 (Revefenacin)

SMILES for HMDB0304897 (Revefenacin)

INCHI for HMDB0304897 (Revefenacin)

Structure for HMDB0304897 (Revefenacin)

3D Structure for HMDB0304897 (Revefenacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra