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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:53 UTC

HMDB ID

HMDB0015195

Secondary Accession Numbers

HMDB15195

Metabolite Identification

Common Name

Oxybutynin

Description

Oxybutynin, also known as ditropan or kentera, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on Oxybutynin.

Structure

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

1062
  Mrv0541 02231215132D          

 26 27  0  0  1  0            999 V2000
    1.9058    0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    1.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -2.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  3  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0015195
     RDKit          3D
Oxybutynin
 57 58  0  0  0  0  0  0  0  0999 V2000
    7.0338   -1.4747   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -1.2778   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -1.0794    0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    0.1682    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    0.2194    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -1.2917    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -0.2713   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.5546   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    1.5559   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    1.2585   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.0047   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    1.0331    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.6994   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.6452   -2.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    1.8173   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    2.4297    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    3.4786    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    3.9162    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    3.3298   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    2.2939   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -0.6251   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -0.8009    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -2.1006    1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -3.0072    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -2.4262   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -0.8940   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -1.8817   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661   -2.1895   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362   -0.5211   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825   -2.2748   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -0.4870   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    1.0282    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    0.2683    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105   -0.8250    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    0.8603    2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    0.5897    2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.2827    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -1.2304    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    1.6795   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.5717   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -0.1499   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    2.1389    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    3.9398    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905    4.7328    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494    3.6449   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    1.8297   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -1.4328   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.8087    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.0028    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265   -1.9194    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.6689    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -3.3755    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -3.9222    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -2.7336   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948   -2.7043   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -0.4876   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -0.5412    0.2558 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
  3  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
  9 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
M  END

1062
  Mrv0541 02231215132D          

 26 27  0  0  1  0            999 V2000
    1.9058    0.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    1.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -2.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934   -3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  3  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015195

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3

> <INCHI_KEY>
XIQVNETUBQGFHX-UHFFFAOYSA-N

> <FORMULA>
C22H31NO3

> <MOLECULAR_WEIGHT>
357.4864

> <EXACT_MASS>
357.230393863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25337570674593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.438075326666665

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.532723093750468

> <JCHEM_PKA_STRONGEST_BASIC>
8.766932159788546

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
105.26230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxybutynin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015195
     RDKit          3D
Oxybutynin
 57 58  0  0  0  0  0  0  0  0999 V2000
    7.0338   -1.4747   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -1.2778   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -1.0794    0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    0.1682    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    0.2194    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -1.2917    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -0.2713   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.5546   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    1.5559   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    1.2585   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.0047   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    1.0331    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.6994   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.6452   -2.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    1.8173   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    2.4297    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    3.4786    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    3.9162    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    3.3298   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    2.2939   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -0.6251   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -0.8009    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -2.1006    1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -3.0072    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -2.4262   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -0.8940   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -1.8817   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661   -2.1895   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362   -0.5211   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825   -2.2748   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -0.4870   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    1.0282    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    0.2683    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105   -0.8250    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    0.8603    2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    0.5897    2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.2827    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -1.2304    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    1.6795   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.5717   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -0.1499   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    2.1389    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    3.9398    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905    4.7328    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494    3.6449   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    1.8297   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -1.4328   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.8087    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.0028    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265   -1.9194    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.6689    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -3.3755    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -3.9222    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -2.7336   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948   -2.7043   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -0.4876   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -0.5412    0.2558 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
  3  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
  9 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1062                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.557   1.024   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.407  -0.309   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.407   2.358   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      12.798  -4.311   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.097   2.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.764   3.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.431   3.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.097   1.024   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.764   4.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.431   4.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.097   5.644   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.097  -0.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.637   1.024   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.431  -1.286   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.764  -1.286   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.431  -2.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.764  -2.826   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.097  -3.596   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.948  -0.309   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.718  -1.643   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.258  -4.311   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.568  -2.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.568  -5.644   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.488  -2.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.108  -2.977   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.108  -5.644   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2   13   19                                                       
CONECT    3   13                                                            
CONECT    4   21   22   23                                                  
CONECT    5    6    7    8                                                  
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    1    5   12   13                                             
CONECT    9    6   11                                                       
CONECT   10    7   11                                                       
CONECT   11    9   10                                                       
CONECT   12    8   14   15                                                  
CONECT   13    2    3    8                                                  
CONECT   14   12   16                                                       
CONECT   15   12   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   18                                                       
CONECT   18   16   17                                                       
CONECT   19    2   20                                                       
CONECT   20   19   24                                                       
CONECT   21    4   24                                                       
CONECT   22    4   25                                                       
CONECT   23    4   26                                                       
CONECT   24   20   21                                                       
CONECT   25   22                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0251954
HETATM    1  C1  UNL     1       6.440   0.216   2.560  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.160   0.399   1.772  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.867  -0.687   0.913  1.00  0.00           N  
HETATM    4  C3  UNL     1       5.725  -0.885  -0.194  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.648   0.188  -1.249  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.536  -1.096   0.795  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.656  -0.152   0.124  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.916   0.619  -0.452  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.025   1.536  -1.172  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.196   0.906  -1.499  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.060   0.391  -0.511  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.620   0.557   0.672  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.336  -0.268  -0.831  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.436  -0.252  -2.246  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.426  -1.683  -0.430  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.953  -2.649  -1.304  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.031  -3.962  -0.921  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.606  -4.368   0.306  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.088  -3.416   1.162  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.994  -2.089   0.812  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.539   0.558  -0.374  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.527   1.907  -1.061  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.558   3.055  -0.078  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.755   2.903   0.837  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.805   1.545   1.469  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.567   0.760   1.111  1.00  0.00           C  
HETATM   27  H1  UNL     1       6.406  -0.665   3.213  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.569   1.122   3.187  1.00  0.00           H  
HETATM   29  H3  UNL     1       7.328   0.164   1.899  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.341   0.495   2.515  1.00  0.00           H  
HETATM   31  H5  UNL     1       5.189   1.354   1.211  1.00  0.00           H  
HETATM   32  H6  UNL     1       6.777  -1.034   0.151  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.437  -1.840  -0.690  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.209  -0.182  -2.133  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.590   0.260  -1.564  1.00  0.00           H  
HETATM   36  H10 UNL     1       6.079   1.144  -0.933  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.504  -2.101   0.298  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.109  -1.282   1.825  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.869   2.450  -0.555  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.495   1.857  -2.120  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.531  -0.198  -2.665  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.294  -2.316  -2.292  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.454  -4.648  -1.662  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.685  -5.418   0.573  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.742  -3.732   2.155  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.575  -1.365   1.527  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.478   0.048  -0.668  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.396   2.033  -1.737  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.620   2.022  -1.691  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.684   3.984  -0.677  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.625   3.173   0.485  1.00  0.00           H  
HETATM   52  H26 UNL     1      -5.692   3.143   0.259  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.666   3.723   1.595  1.00  0.00           H  
HETATM   54  H28 UNL     1      -4.797   1.676   2.577  1.00  0.00           H  
HETATM   55  H29 UNL     1      -5.747   1.004   1.241  1.00  0.00           H  
HETATM   56  H30 UNL     1      -2.708   1.332   1.497  1.00  0.00           H  
HETATM   57  H31 UNL     1      -3.684  -0.235   1.601  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    6
CONECT    4    5   32   33
CONECT    5   34   35   36
CONECT    6    7   37   38
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   39   40
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   15   21
CONECT   14   41
CONECT   15   16   16   20
CONECT   16   17   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   45
CONECT   20   46
CONECT   21   22   26   47
CONECT   22   23   48   49
CONECT   23   24   50   51
CONECT   24   25   52   53
CONECT   25   26   54   55
CONECT   26   56   57
END

HMDB0015195
     RDKit          3D
Oxybutynin
 57 58  0  0  0  0  0  0  0  0999 V2000
    7.0338   -1.4747   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -1.2778   -1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127   -1.0794    0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    0.1682    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    0.2194    2.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -1.2917    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -0.2713   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    0.5546   -0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    1.5559   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1054    1.2585   -1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.0047   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    1.0331    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2180    0.6994   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768    0.6452   -2.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    1.8173   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015    2.4297    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229    3.4786    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416    3.9162    0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9532    3.3298   -0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240    2.2939   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402   -0.6251   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910   -0.8009    1.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -2.1006    1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -3.0072    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2378   -2.4262   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0805   -0.8940   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4589   -1.8817   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661   -2.1895   -2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362   -0.5211   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825   -2.2748   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -0.4870   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    1.0282    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    0.2683    0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105   -0.8250    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    0.8603    2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    0.5897    2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.2827    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928   -1.2304    1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    1.6795   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    2.5717   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -0.1499   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217    2.1389    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    3.9398    2.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905    4.7328    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494    3.6449   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2925    1.8297   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -1.4328   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.8087    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1164   -0.0028    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265   -1.9194    2.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610   -2.6689    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -3.3755    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894   -3.9222    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8379   -2.7336   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948   -2.7043   -0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -0.4876   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -0.5412    0.2558 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
  3  6  1  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  9 39  1  0
  9 40  1  0
 14 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ditropan	ChEBI
Kentera	ChEBI
Oxibutinina	ChEBI
Oxybutynine	ChEBI
Oxybutyninum	ChEBI
Anturol	Kegg
Oxytrol	Kegg
4-(diethylamino)-2-Butynyl alpha-phenylcyclohexaneglycolic acid ester	ChEBI, HMDB
4-diethylamino-2-Butinyl alpha-cyclohexylmandelat	ChEBI, HMDB
4-diethylamino-2-Butynyl alpha-phenylcyclohexaneglycolate	ChEBI, HMDB
Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester	ChEBI, HMDB
Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester	ChEBI, HMDB
4-(diethylamino)-2-Butynyl a-phenylcyclohexaneglycolate ester	Generator, HMDB
4-(diethylamino)-2-Butynyl a-phenylcyclohexaneglycolic acid ester	Generator, HMDB
4-(diethylamino)-2-Butynyl alpha-phenylcyclohexaneglycolate ester	Generator, HMDB
4-(diethylamino)-2-Butynyl α-phenylcyclohexaneglycolate ester	Generator, HMDB
4-(diethylamino)-2-Butynyl α-phenylcyclohexaneglycolic acid ester	Generator, HMDB
4-diethylamino-2-Butinyl a-cyclohexylmandelat	Generator, HMDB
4-diethylamino-2-Butinyl α-cyclohexylmandelat	Generator, HMDB
4-diethylamino-2-Butynyl a-phenylcyclohexaneglycolate	Generator, HMDB
4-diethylamino-2-Butynyl a-phenylcyclohexaneglycolic acid	Generator, HMDB
4-diethylamino-2-Butynyl alpha-phenylcyclohexaneglycolic acid	Generator, HMDB
4-diethylamino-2-Butynyl α-phenylcyclohexaneglycolate	Generator, HMDB
4-diethylamino-2-Butynyl α-phenylcyclohexaneglycolic acid	Generator, HMDB
Benzeneacetate, a-cyclohexyl-a-hydroxy-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Benzeneacetate, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Benzeneacetate, α-cyclohexyl-α-hydroxy-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Benzeneacetic acid, a-cyclohexyl-a-hydroxy-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Cyclohexaneglycolate, a-phenyl-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Cyclohexaneglycolate, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Cyclohexaneglycolate, α-phenyl-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Cyclohexaneglycolic acid, a-phenyl-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Cyclohexaneglycolic acid, α-phenyl-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Oxibutyninum	HMDB
Oxybutinin	HMDB
Oxybutynin base	HMDB
Oxybutynin chloride	HMDB, MeSH
Oxybutynin hydrochloride	HMDB, MeSH
Oxybutynin topical gel	HMDB
Transdermal patch	HMDB
Oxyb abz	MeSH, HMDB
Oxybugamma	MeSH, HMDB
Oxybutin holsten	MeSH, HMDB
Renamel	MeSH, HMDB
Ryol	MeSH, HMDB
Tavor	MeSH, HMDB
Gelnique	MeSH, HMDB
4-(diethylamino)-2-Butynyl-alpha-cyclohexyl-alpha-hydroxybenzeneacetate	MeSH, HMDB
apo-Oxybutynin	MeSH, HMDB
Contimin	MeSH, HMDB
Dridase	MeSH, HMDB
Driptane	MeSH, HMDB
Oxybuton	MeSH, HMDB
Oxybutynin al	MeSH, HMDB
Oxybutynin hexal	MeSH, HMDB
Oxybutynin-ratiopharm	MeSH, HMDB
Oxymedin	MeSH, HMDB
Spasyt	MeSH, HMDB
Zatur	MeSH, HMDB
Cystonorm	MeSH, HMDB
Cystrin	MeSH, HMDB
Dresplan	MeSH, HMDB
novo-Oxybutynin	MeSH, HMDB
Nu-oxybutyn	MeSH, HMDB
Oxybutynin azu	MeSH, HMDB
Oxybutynin heumann	MeSH, HMDB
PMS-Oxybutynin	MeSH, HMDB
Spasmex oxybutynin	MeSH, HMDB
4-(diethylamino)-2-Butynyl-alpha-phenylcyclohexaneglycolate	MeSH, HMDB
Gen-oxybutynin	MeSH, HMDB
Oxybutynin stada	MeSH, HMDB
Oxybutynin-puren	MeSH, HMDB
Pollakisu	MeSH, HMDB
Oxybutynin von CT	MeSH, HMDB

Chemical Formula

C₂₂H₃₁NO₃

Average Molecular Weight

357.4864

Monoisotopic Molecular Weight

357.230393863

IUPAC Name

4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Traditional Name

oxybutynin

CAS Registry Number

5633-20-5

SMILES

CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3

InChI Key

XIQVNETUBQGFHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:7856 )
tertiary amine (CHEBI:7856 )
acetate ester (CHEBI:7856 )
acetylenic compound (CHEBI:7856 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	129 - 130 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.01 g/L	Not Available
LogP	4.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	4.36	ALOGPS
logP	4.44	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	8.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.26 m³·mol⁻¹	ChemAxon
Polarizability	41.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.265	31661259
DarkChem	[M-H]-	185.074	31661259
DeepCCS	[M+H]+	186.094	30932474
DeepCCS	[M-H]-	183.736	30932474
DeepCCS	[M-2H]-	217.247	30932474
DeepCCS	[M+Na]+	192.474	30932474
AllCCS	[M+H]+	187.9	32859911
AllCCS	[M+H-H2O]+	185.2	32859911
AllCCS	[M+NH4]+	190.4	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxybutynin	CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	3250.0	Standard polar	33892256
Oxybutynin	CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	2483.9	Standard non polar	33892256
Oxybutynin	CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	2526.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxybutynin,1TMS,isomer #1	CCN(CC)CC#CCOC(=O)C(O[Si](C)(C)C)(C1=CC=CC=C1)C1CCCCC1	2592.8	Semi standard non polar	33892256
Oxybutynin,1TBDMS,isomer #1	CCN(CC)CC#CCOC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1CCCCC1	2827.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxybutynin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1900000000-3d4eca43606cc5f825e7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxybutynin GC-MS (1 TMS) - 70eV, Positive	splash10-03di-1190000000-dc1880f2e5aa9df925de	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxybutynin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxybutynin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxybutynin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-qTof , Positive-QTOF	splash10-0a4i-0239000000-ae8df1c9b5ec536100dd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QFT , positive-QTOF	splash10-0a4i-0009000000-ca7fded3c414981568e1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QFT , positive-QTOF	splash10-0a4i-6809000000-96b23747cce7288ac89a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QFT , positive-QTOF	splash10-0597-9700000000-d3a66f5713202ca9c1a4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QFT , positive-QTOF	splash10-0abc-9500000000-71ea5dc94f4b2826c6ab	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QFT , positive-QTOF	splash10-0abc-9400000000-4fd7390913d44a84a47e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QFT , positive-QTOF	splash10-0adi-9200000000-4ee96335c41ac4541fdd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0009000000-1db2750867b2b3a978a6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QTOF , positive-QTOF	splash10-0a4i-1309000000-8015ca27a0f3148e2038	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QTOF , positive-QTOF	splash10-0596-8900000000-c19752bfc85d658650c9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QTOF , positive-QTOF	splash10-0abc-9600000000-2ba4db19cf29c878577a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QTOF , positive-QTOF	splash10-0adl-9300000000-79de4e5ce2d791c91567	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin , positive-QTOF	splash10-0a4i-0239000000-ae8df1c9b5ec536100dd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin , positive-QTOF	splash10-0a4i-1529000000-23d56124ac4d3f859ebe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin LC-ESI-QFT , positive-QTOF	splash10-0a4i-8609000000-b2a50c9ada94fb87686a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin 40V, Positive-QTOF	splash10-0006-0900000000-0474bdea2894365d87bf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin 20V, Positive-QTOF	splash10-0a4i-1309000000-8015ca27a0f3148e2038	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin 10V, Positive-QTOF	splash10-0a4i-0009000000-1db2750867b2b3a978a6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybutynin 50V, Positive-QTOF	splash10-002f-0900000000-bf7c003c8fe01c313402	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybutynin 10V, Positive-QTOF	splash10-0ab9-3849000000-789075e065d4549269d7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybutynin 20V, Positive-QTOF	splash10-00di-8921000000-e395706300d484b02709	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybutynin 40V, Positive-QTOF	splash10-0zgl-9200000000-d420d8190d87b5d1bc0d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybutynin 10V, Negative-QTOF	splash10-0a4i-1839000000-0898cef95ae099c05d3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybutynin 20V, Negative-QTOF	splash10-05ei-7951000000-fadf9e5d539e081510ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybutynin 40V, Negative-QTOF	splash10-00b9-9400000000-f6b2b7b07402da2e131a	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01062	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01062	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01062

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4473

KEGG Compound ID

C07360

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxybutynin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

7856

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

Tupker RA, Harmsze AM, Deneer VH: Oxybutynin therapy for generalized hyperhidrosis. Arch Dermatol. 2006 Aug;142(8):1065-6. [PubMed:16924061 ]
Mijnhout GS, Kloosterman H, Simsek S, Strack van Schijndel RJ, Netelenbos JC: Oxybutynin: dry days for patients with hyperhidrosis. Neth J Med. 2006 Oct;64(9):326-8. [PubMed:17057269 ]
Schollhammer M, Misery L: Treatment of hyperhidrosis with oxybutynin. Arch Dermatol. 2007 Apr;143(4):544-5. [PubMed:17438194 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Yaich M, Popon M, Medard Y, Aigrain EJ: In-vitro cytochrome P450 dependent metabolism of oxybutynin to N-deethyloxybutynin in humans. Pharmacogenetics. 1998 Oct;8(5):449-51. [PubMed:9825837 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Cytochrome P450 3A5

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

4. Cytochrome P450 2C8

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:: CYP2C8
Uniprot ID:: P10632
Molecular weight:: 55824.275

References

Walsky RL, Gaman EA, Obach RS: Examination of 209 drugs for inhibition of cytochrome P450 2C8. J Clin Pharmacol. 2005 Jan;45(1):68-78. [PubMed:15601807 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

5. Muscarinic acetylcholine receptor M3

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM3
Uniprot ID:: P20309
Molecular weight:: 66127.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Baldwin CM, Keating GM: Transdermal oxybutynin. Drugs. 2009;69(3):327-37. doi: 10.2165/00003495-200969030-00008. [PubMed:19275276 ]
Ito Y, Oyunzul L, Yoshida A, Fujino T, Noguchi Y, Yuyama H, Ohtake A, Suzuki M, Sasamata M, Matsui M, Yamada S: Comparison of muscarinic receptor selectivity of solifenacin and oxybutynin in the bladder and submandibular gland of muscarinic receptor knockout mice. Eur J Pharmacol. 2009 Aug 1;615(1-3):201-6. doi: 10.1016/j.ejphar.2009.04.068. Epub 2009 May 13. [PubMed:19446545 ]
Sinha S, Gupta S, Malhotra S, Krishna NS, Meru AV, Babu V, Bansal V, Garg M, Kumar N, Chugh A, Ray A: AE9C90CB: a novel, bladder-selective muscarinic receptor antagonist for the treatment of overactive bladder. Br J Pharmacol. 2010 Jul;160(5):1119-27. doi: 10.1111/j.1476-5381.2010.00752.x. [PubMed:20590605 ]
Oki T, Kageyama A, Takagi Y, Uchida S, Yamada S: Comparative evaluation of central muscarinic receptor binding activity by oxybutynin, tolterodine and darifenacin used to treat overactive bladder. J Urol. 2007 Feb;177(2):766-70. [PubMed:17222678 ]
Maruyama S, Oki T, Otsuka A, Shinbo H, Ozono S, Kageyama S, Mikami Y, Araki I, Takeda M, Masuyama K, Yamada S: Human muscarinic receptor binding characteristics of antimuscarinic agents to treat overactive bladder. J Urol. 2006 Jan;175(1):365-9. [PubMed:16406943 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

6. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Sinha S, Gupta S, Malhotra S, Krishna NS, Meru AV, Babu V, Bansal V, Garg M, Kumar N, Chugh A, Ray A: AE9C90CB: a novel, bladder-selective muscarinic receptor antagonist for the treatment of overactive bladder. Br J Pharmacol. 2010 Jul;160(5):1119-27. doi: 10.1111/j.1476-5381.2010.00752.x. [PubMed:20590605 ]
Oki T, Kageyama A, Takagi Y, Uchida S, Yamada S: Comparative evaluation of central muscarinic receptor binding activity by oxybutynin, tolterodine and darifenacin used to treat overactive bladder. J Urol. 2007 Feb;177(2):766-70. [PubMed:17222678 ]
Maruyama S, Oki T, Otsuka A, Shinbo H, Ozono S, Kageyama S, Mikami Y, Araki I, Takeda M, Masuyama K, Yamada S: Human muscarinic receptor binding characteristics of antimuscarinic agents to treat overactive bladder. J Urol. 2006 Jan;175(1):365-9. [PubMed:16406943 ]

Enzyme Details

7. Muscarinic acetylcholine receptor M2

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Dmochowski R: Improving the tolerability of anticholinergic agents in the treatment of overactive bladder. Drug Saf. 2005;28(7):583-600. [PubMed:15963006 ]
Nelson CP, Nahorski SR, Challiss RA: Constitutive activity and inverse agonism at the M2 muscarinic acetylcholine receptor. J Pharmacol Exp Ther. 2006 Jan;316(1):279-88. Epub 2005 Sep 27. [PubMed:16188951 ]
Ito Y, Oyunzul L, Yoshida A, Fujino T, Noguchi Y, Yuyama H, Ohtake A, Suzuki M, Sasamata M, Matsui M, Yamada S: Comparison of muscarinic receptor selectivity of solifenacin and oxybutynin in the bladder and submandibular gland of muscarinic receptor knockout mice. Eur J Pharmacol. 2009 Aug 1;615(1-3):201-6. doi: 10.1016/j.ejphar.2009.04.068. Epub 2009 May 13. [PubMed:19446545 ]
Sinha S, Gupta S, Malhotra S, Krishna NS, Meru AV, Babu V, Bansal V, Garg M, Kumar N, Chugh A, Ray A: AE9C90CB: a novel, bladder-selective muscarinic receptor antagonist for the treatment of overactive bladder. Br J Pharmacol. 2010 Jul;160(5):1119-27. doi: 10.1111/j.1476-5381.2010.00752.x. [PubMed:20590605 ]
Oki T, Kageyama A, Takagi Y, Uchida S, Yamada S: Comparative evaluation of central muscarinic receptor binding activity by oxybutynin, tolterodine and darifenacin used to treat overactive bladder. J Urol. 2007 Feb;177(2):766-70. [PubMed:17222678 ]

Showing metabocard for Oxybutynin (HMDB0015195)

MOL for HMDB0015195 (Oxybutynin)

3D MOL for HMDB0015195 (Oxybutynin)

3D SDF for HMDB0015195 (Oxybutynin)

3D-SDF for HMDB0015195 (Oxybutynin)

PDB for HMDB0015195 (Oxybutynin)

3D PDB for HMDB0015195 (Oxybutynin)

SMILES for HMDB0015195 (Oxybutynin)

INCHI for HMDB0015195 (Oxybutynin)

Structure for HMDB0015195 (Oxybutynin)

3D Structure for HMDB0015195 (Oxybutynin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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