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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:35 UTC

HMDB ID

HMDB0014364

Secondary Accession Numbers

HMDB14364

Metabolite Identification

Common Name

Oxyphenonium

Description

Oxyphenonium, also known as DCF or methocidin, 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. Oxyphenonium is a drug which is used for the treatment of visceral spasms. Oxyphenonium bromide is an antimuscarinic drug. Oxyphenonium is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0014364
     RDKit          3D
Oxyphenonium
 59 60  0  0  0  0  0  0  0  0999 V2000
   -5.5178   -0.7794    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.1529   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -0.0532   -0.0341 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3512    0.7776   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    0.6626    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    1.8965    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -1.3637    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -1.6169    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -0.7684    1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -0.6836    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.4348   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    0.2244    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.8807    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    1.2403   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    2.5679   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    3.5807   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    3.3078   -2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.9893   -2.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.9646   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -0.5036    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -1.3972   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103   -1.9499   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -1.4600    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -1.7611    1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.3441    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1235   -1.1270    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578   -1.6843   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940   -0.1068    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    0.8325   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -0.8028   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.1416   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768    1.5306   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    1.3687   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.0519    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    1.0077    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    2.3379    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672    2.7118    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.7134    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -1.6256   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -2.1316    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -1.5380    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -2.6551    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    1.2267    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    2.8739    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    4.6170   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    4.0895   -3.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    1.7544   -3.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -0.0356   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    0.2776    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.8829   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -2.2618   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -1.7050   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -3.0788   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -2.0723    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332   -0.4085    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -2.8724    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -1.2975    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -0.7963    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -2.2762    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
M  CHG  1   3   1
M  END

219
  Mrv0541 02231214312D          

 25 26  0  0  1  0            999 V2000
    1.9058    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.3332    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7308    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  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 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
HMDB0014364

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1

> <INCHI_KEY>
GFRUPHOKLBPHTQ-UHFFFAOYSA-N

> <FORMULA>
C21H34NO3

> <MOLECULAR_WEIGHT>
348.4996

> <EXACT_MASS>
348.253868959

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.64711565047476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.19810528447174525

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.534558822440351

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31458397106459

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
112.61250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014364
     RDKit          3D
Oxyphenonium
 59 60  0  0  0  0  0  0  0  0999 V2000
   -5.5178   -0.7794    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.1529   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -0.0532   -0.0341 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3512    0.7776   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    0.6626    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    1.8965    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -1.3637    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -1.6169    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -0.7684    1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -0.6836    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.4348   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    0.2244    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.8807    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    1.2403   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    2.5679   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    3.5807   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    3.3078   -2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.9893   -2.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.9646   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -0.5036    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -1.3972   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103   -1.9499   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -1.4600    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -1.7611    1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.3441    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1235   -1.1270    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578   -1.6843   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940   -0.1068    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    0.8325   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -0.8028   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.1416   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768    1.5306   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    1.3687   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.0519    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    1.0077    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    2.3379    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672    2.7118    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.7134    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -1.6256   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -2.1316    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -1.5380    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -2.6551    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    1.2267    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    2.8739    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    4.6170   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    4.0895   -3.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    1.7544   -3.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -0.0356   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    0.2776    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.8829   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -2.2618   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -1.7050   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -3.0788   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -2.0723    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332   -0.4085    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -2.8724    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -1.2975    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -0.7963    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -2.2762    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
M  CHG  1   3   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 219                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.557   0.179   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.407  -1.155   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.407   1.513   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      11.258  -2.489   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0       5.097   1.719   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.764   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.431   2.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.097   0.179   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.764   4.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.431   4.029   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.097   4.799   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.097  -1.361   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.718  -2.489   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.637   0.179   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.258  -4.029   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.798  -2.489   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.948  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.258  -0.949   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.431  -2.131   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.764  -2.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.924  -4.799   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.568  -3.823   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.431  -3.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.764  -3.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.097  -4.442   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2   14   17                                                       
CONECT    3   14                                                            
CONECT    4   13   15   16   18                                             
CONECT    5    6    7    8                                                  
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    1    5   12   14                                             
CONECT    9    6   11                                                       
CONECT   10    7   11                                                       
CONECT   11    9   10                                                       
CONECT   12    8   19   20                                                  
CONECT   13    4   17                                                       
CONECT   14    2    3    8                                                  
CONECT   15    4   21                                                       
CONECT   16    4   22                                                       
CONECT   17    2   13                                                       
CONECT   18    4                                                            
CONECT   19   12   23                                                       
CONECT   20   12   24                                                       
CONECT   21   15                                                            
CONECT   22   16                                                            
CONECT   23   19   25                                                       
CONECT   24   20   25                                                       
CONECT   25   23   24                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0014364
HETATM    1  C1  UNL     1      -5.518  -0.779   0.156  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.473  -0.153  -0.708  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.175  -0.053  -0.034  1.00  0.00           N1+
HETATM    4  C3  UNL     1      -2.351   0.778  -0.921  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.268   0.663   1.209  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.102   1.897   1.086  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.647  -1.364   0.070  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.781  -1.617   1.268  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.651  -0.768   1.301  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.337  -0.684   0.364  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.241  -1.435  -0.637  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.502   0.224   0.446  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.360   0.881   1.700  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.469   1.240  -0.601  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.730   2.568  -0.279  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.720   3.581  -1.214  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.443   3.308  -2.541  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.187   1.989  -2.847  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.194   0.965  -1.918  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.820  -0.504   0.539  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.119  -1.397  -0.621  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.510  -1.950  -0.450  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.202  -1.460   0.788  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.347  -1.761   1.980  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.903  -1.344   1.793  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.123  -1.127   1.131  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.958  -1.684  -0.327  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.394  -0.107   0.354  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.800   0.833  -1.115  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.323  -0.803  -1.601  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.784   0.142  -1.645  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.977   1.531  -1.440  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.615   1.369  -0.312  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.693   0.052   2.032  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.220   1.008   1.453  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.133   2.338   0.089  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.767   2.712   1.789  1.00  0.00           H  
HETATM   38  H13 UNL     1      -5.174   1.713   1.391  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.072  -1.626  -0.841  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.476  -2.132   0.110  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.320  -1.538   2.228  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.385  -2.655   1.226  1.00  0.00           H  
HETATM   43  H18 UNL     1       2.263   1.227   1.911  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.960   2.874   0.750  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.926   4.617  -0.954  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.431   4.089  -3.287  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.964   1.754  -3.901  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.979  -0.036  -2.276  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.607   0.278   0.606  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.109  -0.883  -1.604  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.423  -2.262  -0.577  1.00  0.00           H  
HETATM   52  H27 UNL     1       5.184  -1.705  -1.315  1.00  0.00           H  
HETATM   53  H28 UNL     1       4.516  -3.079  -0.403  1.00  0.00           H  
HETATM   54  H29 UNL     1       6.138  -2.072   0.891  1.00  0.00           H  
HETATM   55  H30 UNL     1       5.533  -0.408   0.728  1.00  0.00           H  
HETATM   56  H31 UNL     1       4.434  -2.872   2.162  1.00  0.00           H  
HETATM   57  H32 UNL     1       4.745  -1.298   2.918  1.00  0.00           H  
HETATM   58  H33 UNL     1       2.547  -0.796   2.688  1.00  0.00           H  
HETATM   59  H34 UNL     1       2.335  -2.276   1.594  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    5    7
CONECT    4   31   32   33
CONECT    5    6   34   35
CONECT    6   36   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   20
CONECT   13   43
CONECT   14   15   15   19
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   46
CONECT   18   19   19   47
CONECT   19   48
CONECT   20   21   25   49
CONECT   21   22   50   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   25   56   57
CONECT   25   58   59
END

HMDB0014364
     RDKit          3D
Oxyphenonium
 59 60  0  0  0  0  0  0  0  0999 V2000
   -5.5178   -0.7794    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.1529   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -0.0532   -0.0341 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.3512    0.7776   -0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2678    0.6626    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022    1.8965    1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -1.3637    0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -1.6169    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -0.7684    1.3008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370   -0.6836    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.4348   -0.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    0.2244    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.8807    1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694    1.2403   -0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304    2.5679   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    3.5807   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    3.3078   -2.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867    1.9893   -2.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    0.9646   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -0.5036    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190   -1.3972   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103   -1.9499   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -1.4600    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3473   -1.7611    1.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -1.3441    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1235   -1.1270    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9578   -1.6843   -0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3940   -0.1068    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995    0.8325   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3226   -0.8028   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.1416   -1.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9768    1.5306   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6146    1.3687   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931    0.0519    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    1.0077    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    2.3379    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672    2.7118    1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.7134    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -1.6256   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756   -2.1316    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3200   -1.5380    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -2.6551    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    1.2267    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    2.8739    0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9257    4.6170   -0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    4.0895   -3.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    1.7544   -3.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -0.0356   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    0.2776    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.8829   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -2.2618   -0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838   -1.7050   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -3.0788   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -2.0723    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5332   -0.4085    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337   -2.8724    2.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -1.2975    2.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -0.7963    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346   -2.2762    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  3  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
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
M  CHG  1   3   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
DCF	HMDB
Hydroxymethylgramicidin	HMDB
Methocidin	HMDB
Oxiphenonum	HMDB
Oxyphenonium bromide	HMDB
Chloride, oxyphenonium	HMDB
Oxyphenonium, (R)-isomer	HMDB
Oxyphenonium, (S)-isomer	HMDB
Bromide, oxyphenonium	HMDB
Methacin	HMDB
Oxyphenon	HMDB
Oxyphenonium bromide, (-)-isomer	HMDB
Oxyphenonium chloride	HMDB
Oxyphenonium iodide, (S)-isomer	HMDB
Oxyphenonium, (+-)-isomer	HMDB
Spastrex	HMDB
2-((Cyclohexylhydroxyphenylacetyl)oxy)-N,N-diethyl-N-methylethanaminium	HMDB
Metacin	HMDB
Oxyphenonium bromide, (+)-isomer	HMDB
Oxyphenonium iodide, (R)-isomer	HMDB
Atrenyl	HMDB
Iodide, oxyphenonium	HMDB
Oxyphenonium bromide, (+-)-isomer	HMDB
Oxyphenonium iodide	HMDB
Oxyphenonium	MeSH

Chemical Formula

C₂₁H₃₄NO₃

Average Molecular Weight

348.4996

Monoisotopic Molecular Weight

348.253868959

IUPAC Name

{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium

Traditional Name

methacin

CAS Registry Number

50-10-2

SMILES

CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1

InChI Key

GFRUPHOKLBPHTQ-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
Quaternary ammonium salt
Tertiary alcohol
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Aromatic alcohol
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organic salt
Hydrocarbon derivative
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014364)

Source

Exogenous

Exogenous (HMDB: HMDB0014364)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00014 g/L	Not Available
LogP	0.17	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00014 g/L	ALOGPS
logP	0.2	ALOGPS
logP	-0.2	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	112.61 m³·mol⁻¹	ChemAxon
Polarizability	40.65 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
DeepCCS	[M+H]+	185.754	30932474
DeepCCS	[M-H]-	183.396	30932474
DeepCCS	[M-2H]-	217.528	30932474
DeepCCS	[M+Na]+	192.755	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.9	32859911
AllCCS	[M+NH4]+	187.1	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	190.8	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	193.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxyphenonium	CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	2718.1	Standard polar	33892256
Oxyphenonium	CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	2201.6	Standard non polar	33892256
Oxyphenonium	CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	2430.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxyphenonium,1TMS,isomer #1	CC[N+](C)(CC)CCOC(=O)C(O[Si](C)(C)C)(C1=CC=CC=C1)C1CCCCC1	2499.6	Semi standard non polar	33892256
Oxyphenonium,1TBDMS,isomer #1	CC[N+](C)(CC)CCOC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1CCCCC1	2718.4	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 - Oxyphenonium GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4900000000-e03c3b59b900deeaac2f	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyphenonium GC-MS (1 TMS) - 70eV, Positive	splash10-0h90-9680000000-26ce147dacfb433b3175	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyphenonium 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphenonium 10V, Positive-QTOF	splash10-00kb-2937000000-78dd494fe0c49e68a930	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphenonium 20V, Positive-QTOF	splash10-015i-8935000000-70e753490553c3c25099	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphenonium 40V, Positive-QTOF	splash10-0f79-9300000000-3ac649475662748995ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphenonium 10V, Positive-QTOF	splash10-0002-0039000000-df1ae6ec9429a514f4ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphenonium 20V, Positive-QTOF	splash10-01p9-5593000000-991f6309e4b6d774dca5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphenonium 40V, Positive-QTOF	splash10-001i-9100000000-64875a59718dc9b34e7e	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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 DB00219	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00219	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00219

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxyphenonium bromide

METLIN ID

Not Available

PubChem Compound

5749

PDB ID

Not Available

ChEBI ID

775237

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

Enzymes

Enzyme Details

1. 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 ]
Eglen RM, Whiting RL: Competitive and non-competitive antagonism exhibited by 'selective' antagonists at atrial and ileal muscarinic receptor subtypes. Br J Pharmacol. 1987 Apr;90(4):701-7. [PubMed:3580704 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Oxyphenonium (HMDB0014364)

MOL for HMDB0014364 (Oxyphenonium)

3D MOL for HMDB0014364 (Oxyphenonium)

3D SDF for HMDB0014364 (Oxyphenonium)

3D-SDF for HMDB0014364 (Oxyphenonium)

PDB for HMDB0014364 (Oxyphenonium)

3D PDB for HMDB0014364 (Oxyphenonium)

SMILES for HMDB0014364 (Oxyphenonium)

INCHI for HMDB0014364 (Oxyphenonium)

Structure for HMDB0014364 (Oxyphenonium)

3D Structure for HMDB0014364 (Oxyphenonium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References