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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:47 UTC

HMDB ID

HMDB0014909

Secondary Accession Numbers

HMDB14909

Metabolite Identification

Common Name

Clidinium

Description

Clidinium is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract. It inhibits muscarinic actions of acetylcholine at postganglionic parasympathetic neuroeffector sites. It is used for the treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome.

Structure

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


  Mrv0541 04191212142D          

 26 29  0  0  1  0            999 V2000
    4.1207   -4.5812    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    4.8379   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -4.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -2.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4119   -4.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -3.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -5.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9799   -2.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -3.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3602   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9436   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  4  1  0  0  0  0
  4  8  1  1  0  0  0
  9  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 18 17  1  0  0  0  0
 15 17  2  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 16 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
M  CHG  1   1   1
M  END

HMDB0014909
     RDKit          3D
Clidinium
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.8664    1.9199    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309    0.8319    0.0536 N   0  0  2  0  0  4  0  0  0  0  0  0
    4.4681   -0.3941    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.5609    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -1.0575   -0.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0936   -0.3951   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    0.6418   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    0.0279    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.2011   -0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -0.1256    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -0.6203    1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.0813   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.6806   -1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875    1.0347    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    2.2494   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    3.0954    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    2.6910    1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    1.4843    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.6450    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -1.1500   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -2.3676   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -3.5199   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -3.4029   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -2.1880   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -1.0694   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    1.1664    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    1.6711    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    2.1120   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    2.8374    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.6173    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -0.2754    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -2.4085   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -1.8665    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.8514   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    0.0716   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613   -1.1802   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.6225   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    0.2618   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.4303    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    0.1850   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    2.5290   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    4.0578    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    3.3423    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    1.1819    3.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -0.3037    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -2.4437    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -4.4727   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -4.2915   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9805   -2.1076   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -0.1098   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    2.0698   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    1.5168    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
  7  2  1  0
 19 14  1  0
 25 20  1  0
 26  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  6
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
M  CHG  1   2   1
M  END


  Mrv0541 04191212142D          

 26 29  0  0  1  0            999 V2000
    4.1207   -4.5812    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    4.8379   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -4.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -2.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4119   -4.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501   -3.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -3.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -5.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2668   -3.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9799   -2.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694   -4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   -3.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3602   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9436   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7300   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9332   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  4  1  0  0  0  0
  4  8  1  1  0  0  0
  9  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  1  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 18 17  1  0  0  0  0
 15 17  2  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  2  0  0  0  0
 16 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 16  2  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  2  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
HMDB0014909

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20?,23+

> <INCHI_KEY>
HOOSGZJRQIVJSZ-NNBUQUNQSA-N

> <FORMULA>
C22H26NO3

> <MOLECULAR_WEIGHT>
352.4467

> <EXACT_MASS>
352.191268703

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.76148239622168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4s)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-1.0832464701384124

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.04750383885012

> <JCHEM_PKA_STRONGEST_BASIC>
-4.527621820886957

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
112.13510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clidinium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014909
     RDKit          3D
Clidinium
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.8664    1.9199    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309    0.8319    0.0536 N   0  0  2  0  0  4  0  0  0  0  0  0
    4.4681   -0.3941    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.5609    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -1.0575   -0.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0936   -0.3951   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    0.6418   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    0.0279    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.2011   -0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -0.1256    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -0.6203    1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.0813   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.6806   -1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875    1.0347    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    2.2494   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    3.0954    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    2.6910    1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    1.4843    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.6450    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -1.1500   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -2.3676   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -3.5199   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -3.4029   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -2.1880   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -1.0694   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    1.1664    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    1.6711    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    2.1120   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    2.8374    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.6173    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -0.2754    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -2.4085   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -1.8665    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.8514   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    0.0716   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613   -1.1802   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.6225   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    0.2618   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.4303    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    0.1850   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    2.5290   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    4.0578    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    3.3423    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    1.1819    3.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -0.3037    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -2.4437    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -4.4727   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -4.2915   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9805   -2.1076   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -0.1098   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    2.0698   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    1.5168    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
  7  2  1  0
 19 14  1  0
 25 20  1  0
 26  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  6
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
M  CHG  1   2   1
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  N   UNK     0       7.692  -8.552   0.000  0.00  0.00           N+1
HETATM    2  C   UNK     0       9.031  -6.244   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.031  -7.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.692  -5.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.369  -7.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.000  -7.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.369  -6.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.307  -6.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.692  -9.959   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.362  -5.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.698  -6.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.029  -5.461   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.703  -7.775   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.365  -6.227   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.940  -4.372   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.118  -4.372   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.453  -4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.364  -3.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.762  -2.194   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.339  -2.885   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.250  -1.796   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.606  -4.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.695  -3.682   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.720  -2.885   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.296  -2.194   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.809  -1.796   0.000  0.00  0.00           C+0
CONECT    1    3    9    6    5                                             
CONECT    2    3    4   10                                                  
CONECT    3    1    2                                                       
CONECT    4    2    7    8                                                  
CONECT    5    7    1                                                       
CONECT    6    8    1                                                       
CONECT    7    5    4                                                       
CONECT    8    6    4                                                       
CONECT    9    1                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   14   15   16                                             
CONECT   13   11                                                            
CONECT   14   12                                                            
CONECT   15   12   17   20                                                  
CONECT   16   12   22   24                                                  
CONECT   17   18   15                                                       
CONECT   18   17   19                                                       
CONECT   19   18   21                                                       
CONECT   20   15   21                                                       
CONECT   21   19   20                                                       
CONECT   22   16   23                                                       
CONECT   23   22   25                                                       
CONECT   24   16   26                                                       
CONECT   25   23   26                                                       
CONECT   26   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0014909
HETATM    1  C1  UNL     1       4.866   1.920   0.495  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.031   0.832   0.054  1.00  0.00           N1+
HETATM    3  C2  UNL     1       4.468  -0.394   0.668  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.587  -1.561   0.357  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.489  -1.057  -0.578  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.094  -0.395  -1.790  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.095   0.642  -1.390  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.751   0.028   0.212  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.514   0.201  -0.367  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.717  -0.126   0.181  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.590  -0.620   1.316  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.007   0.081  -0.482  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.864   0.681  -1.740  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.787   1.035   0.360  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.217   2.249  -0.101  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.939   3.095   0.717  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.212   2.691   1.994  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.795   1.484   2.476  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.074   0.645   1.650  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.835  -1.150  -0.593  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.320  -2.368  -0.262  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.098  -3.520  -0.363  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.389  -3.403  -0.801  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.953  -2.188  -1.147  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.155  -1.069  -1.035  1.00  0.00           C  
HETATM   26  C22 UNL     1       2.654   1.166   0.376  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.346   1.671   1.463  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.678   2.112  -0.257  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.256   2.837   0.620  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.475  -0.617   0.229  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.667  -0.275   1.768  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.102  -2.409  -0.112  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.080  -1.867   1.308  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.788  -1.851  -0.843  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.289   0.072  -2.374  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.561  -1.180  -2.427  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.936   1.623  -1.882  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.105   0.262  -1.637  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.571  -0.430   1.216  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.241   0.185  -2.321  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.983   2.529  -1.106  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.286   4.058   0.371  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.782   3.342   2.663  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.021   1.182   3.490  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.765  -0.304   2.078  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.300  -2.444   0.079  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.640  -4.473  -0.086  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.006  -4.291  -0.884  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.981  -2.108  -1.493  1.00  0.00           H  
HETATM   50  H24 UNL     1      -4.561  -0.110  -1.296  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.441   2.070  -0.219  1.00  0.00           H  
HETATM   52  H26 UNL     1       2.674   1.517   1.444  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    7   26
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    8   34
CONECT    6    7   35   36
CONECT    7   37   38
CONECT    8    9   26   39
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   20
CONECT   13   40
CONECT   14   15   15   19
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   45
CONECT   20   21   21   25
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   24   48
CONECT   24   25   25   49
CONECT   25   50
CONECT   26   51   52
END

HMDB0014909
     RDKit          3D
Clidinium
 52 55  0  0  0  0  0  0  0  0999 V2000
    4.8664    1.9199    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309    0.8319    0.0536 N   0  0  2  0  0  4  0  0  0  0  0  0
    4.4681   -0.3941    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -1.5609    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885   -1.0575   -0.5783 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0936   -0.3951   -1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    0.6418   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    0.0279    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    0.2011   -0.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   -0.1256    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -0.6203    1.3155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066    0.0813   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    0.6806   -1.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875    1.0347    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170    2.2494   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    3.0954    0.7173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    2.6910    1.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    1.4843    2.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    0.6450    1.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -1.1500   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -2.3676   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -3.5199   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892   -3.4029   -0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533   -2.1880   -1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -1.0694   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544    1.1664    0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461    1.6711    1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776    2.1120   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    2.8374    0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -0.6173    0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670   -0.2754    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -2.4085   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -1.8665    1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -1.8514   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889    0.0716   -2.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613   -1.1802   -2.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.6225   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1054    0.2618   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -0.4303    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    0.1850   -2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    2.5290   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860    4.0578    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824    3.3423    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0211    1.1819    3.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645   -0.3037    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -2.4437    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398   -4.4727   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -4.2915   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9805   -2.1076   -1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -0.1098   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    2.0698   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6742    1.5168    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  8 26  1  0
  7  2  1  0
 19 14  1  0
 25 20  1  0
 26  2  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  6
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
M  CHG  1   2   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane	ChEBI
3-Hydroxy-1-methylquinuclidinium benzilate ester	ChEBI
N-Methyl quinuclidinyl benzilate	ChEBI
3-Hydroxy-1-methylquinuclidinium benzilic acid ester	Generator
N-Methyl quinuclidinyl benzilic acid	Generator

Chemical Formula

C₂₂H₂₆NO₃

Average Molecular Weight

352.4467

Monoisotopic Molecular Weight

352.191268703

IUPAC Name

(1s,4s)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium

Traditional Name

clidinium

CAS Registry Number

7020-55-5

SMILES

C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20?,23+

InChI Key

HOOSGZJRQIVJSZ-NNBUQUNQSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Quinuclidine
Piperidine
Quaternary ammonium salt
Tetraalkylammonium salt
Tertiary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic salt
Amine
Hydrocarbon derivative
Alcohol
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic alcohol
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carboxylic ester (CHEBI:3743 )
organic cation (CHEBI:3743 )
quaternary ammonium ion (CHEBI:3743 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014909)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 - 241 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00038 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00038 g/L	ALOGPS
logP	-0.5	ALOGPS
logP	-1.1	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	11.05	ChemAxon
pKa (Strongest Basic)	-4.5	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	5	ChemAxon
Refractivity	112.14 m³·mol⁻¹	ChemAxon
Polarizability	38.76 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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-2H]-	214.129	30932474
DeepCCS	[M+Na]+	189.127	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.5	32859911
AllCCS	[M+NH4]+	187.1	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	190.9	32859911
AllCCS	[M+Na-2H]-	191.4	32859911
AllCCS	[M+HCOO]-	192.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Clidinium	C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	3096.8	Standard polar	33892256
Clidinium	C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	2374.5	Standard non polar	33892256
Clidinium	C[N@@+]12CC[C@@H](CC1)C(C2)OC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1	2632.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Clidinium,1TMS,isomer #1	C[N+]12CCC(CC1)C(OC(=O)C(O[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1)C2	2692.9	Semi standard non polar	33892256
Clidinium,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C(=O)OC1C[N+]2(C)CCC1CC2)(C1=CC=CC=C1)C1=CC=CC=C1	2928.9	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 - Clidinium GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-1900000000-8a939c4028b1d50eacc4	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clidinium GC-MS (1 TMS) - 70eV, Positive	splash10-0zfr-1090000000-b17aa5425ce218af21dc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Clidinium 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 - Clidinium 10V, Positive-QTOF	splash10-0ukc-0915000000-45cea474b11dc0e5c6a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clidinium 20V, Positive-QTOF	splash10-0h9r-0934000000-0613f45cb7e26026b0f7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Clidinium 40V, Positive-QTOF	splash10-03k9-1900000000-799f6ceffb7e40285b47	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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 DB00771	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00771	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00771

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26330531

KEGG Compound ID

C07853

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Clidinium bromide

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

3743

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 ]
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 Clidinium (HMDB0014909)

MOL for HMDB0014909 (Clidinium)

3D MOL for HMDB0014909 (Clidinium)

3D SDF for HMDB0014909 (Clidinium)

3D-SDF for HMDB0014909 (Clidinium)

PDB for HMDB0014909 (Clidinium)

3D PDB for HMDB0014909 (Clidinium)

SMILES for HMDB0014909 (Clidinium)

INCHI for HMDB0014909 (Clidinium)

Structure for HMDB0014909 (Clidinium)

3D Structure for HMDB0014909 (Clidinium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References