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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

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

HMDB0014354

Secondary Accession Numbers

HMDB14354

Metabolite Identification

Common Name

Trospium

Description

Trospium is only found in individuals that have used or taken this drug. It is a urinary antispasmodic. It is sold under the brand name Sanctura in the US, and as Trosec in Canada. [Wikipedia ]Trospium antagonizes the effect of acetylcholine on muscarinic receptors in cholinergically innervated organs. Its parasympatholytic action reduces the tonus of smooth muscle in the bladder.

Structure

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

5596
  Mrv0541 02231214312D          

 29 33  0  0  1  0            999 V2000
    7.3397    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699   -0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5636    0.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.6113    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7088    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1366   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065   -2.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1575   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7096   -2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  1   4   1
M  END

HMDB0014354
     RDKit          3D
Trospium
 59 63  0  0  0  0  0  0  0  0999 V2000
    1.2332   -0.7052    2.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.3209    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -0.0489    0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -0.1866    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -1.2644   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -0.9508   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -0.1146   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    1.2954   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    1.1645    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.1329    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.0751    0.1859 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7250   -0.5565    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -0.9687    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -0.7920    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.1169   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.1768    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -0.5807    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -1.0934   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -0.9668   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -1.8199   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -2.8371   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -2.9800   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -2.1108    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    1.2124    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    1.5138    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    2.8072    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    3.7882    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    3.5392    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    2.2087    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -0.5398    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -1.4775   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -2.2284    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.8515   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.3842   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -0.3412   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    1.8207   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    1.8752   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    2.0240    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.8329    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    1.6147    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.2759    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -1.4758    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996   -0.3884    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -2.0381    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8221   -0.3815    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -1.7512   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    1.1675   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -0.0834   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -1.4548    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -0.1742   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -1.7561   -3.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491   -3.5099   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -3.7508   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -2.2275    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.7273    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    3.0456    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    4.8253    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    4.3124    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    2.0627    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 10  4  1  0
 15 11  1  0
 23 18  1  0
 29 24  1  0
 11  6  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
M  CHG  1  11   1
M  END

5596
  Mrv0541 02231214312D          

 29 33  0  0  1  0            999 V2000
    7.3397    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9699   -0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5636    0.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.6113    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7088    1.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9016    0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532   -0.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1470   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1366   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7304   -0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7200   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -1.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5273   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065   -2.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1575   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7096   -2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
HMDB0014354

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1

> <INCHI_KEY>
OYYDSUSKLWTMMQ-UHFFFAOYSA-N

> <FORMULA>
C25H30NO3

> <MOLECULAR_WEIGHT>
392.5106

> <EXACT_MASS>
392.222568831

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.18387341881153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8λ⁵-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
-0.5009602721384119

> <ALOGPS_LOGS>
-6.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.049373508646704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.52680402731793

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
124.03830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sanctura

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014354
     RDKit          3D
Trospium
 59 63  0  0  0  0  0  0  0  0999 V2000
    1.2332   -0.7052    2.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.3209    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -0.0489    0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -0.1866    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -1.2644   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -0.9508   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -0.1146   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    1.2954   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    1.1645    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.1329    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.0751    0.1859 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7250   -0.5565    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -0.9687    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -0.7920    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.1169   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.1768    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -0.5807    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -1.0934   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -0.9668   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -1.8199   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -2.8371   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -2.9800   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -2.1108    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    1.2124    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    1.5138    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    2.8072    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    3.7882    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    3.5392    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    2.2087    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -0.5398    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -1.4775   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -2.2284    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.8515   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.3842   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -0.3412   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    1.8207   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    1.8752   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    2.0240    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.8329    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    1.6147    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.2759    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -1.4758    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996   -0.3884    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -2.0381    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8221   -0.3815    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -1.7512   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    1.1675   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -0.0834   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -1.4548    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -0.1742   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -1.7561   -3.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491   -3.5099   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -3.7508   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -2.2275    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.7273    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    3.0456    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    4.8253    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    4.3124    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    2.0627    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 10  4  1  0
 15 11  1  0
 23 18  1  0
 29 24  1  0
 11  6  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
M  CHG  1  11   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 5596                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      13.701   0.873   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      13.010  -1.703   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.985   0.475   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.517   1.141   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0       8.790   3.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.391   1.911   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.219   5.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.885   4.706   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.357  -0.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.110   1.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.661   2.709   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.016   0.302   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.213   1.272   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.080   0.623   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850  -0.711   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.099  -0.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.587  -1.013   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.074  -1.412   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.188  -2.501   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.163  -0.323   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.277  -3.590   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.473  -2.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.701  -2.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.651  -0.721   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.879  -5.077   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.961  -3.298   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.302  -4.387   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.049  -2.209   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.391  -5.476   0.000  0.00  0.00           C+0
CONECT    1   13   16                                                       
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    5    6    9   10                                             
CONECT    5    4    7   11                                                  
CONECT    6    4    8   12                                                  
CONECT    7    5    8                                                       
CONECT    8    6    7                                                       
CONECT    9    4   15                                                       
CONECT   10    4   14                                                       
CONECT   11    5   13                                                       
CONECT   12    6   13                                                       
CONECT   13    1   11   12                                                  
CONECT   14   10   15                                                       
CONECT   15    9   14                                                       
CONECT   16    1    2   17                                                  
CONECT   17    3   16   18   19                                             
CONECT   18   17   20   22                                                  
CONECT   19   17   21   23                                                  
CONECT   20   18   24                                                       
CONECT   21   19   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   28                                                       
CONECT   25   21   29                                                       
CONECT   26   22   28                                                       
CONECT   27   23   29                                                       
CONECT   28   24   26                                                       
CONECT   29   25   27                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0014354
HETATM    1  O1  UNL     1       1.233  -0.705   2.440  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.613  -0.321   1.301  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.597  -0.049   0.394  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.779  -0.187   0.705  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.421  -1.264  -0.108  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.759  -0.951  -0.654  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.571  -0.115  -1.919  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.670   1.295  -1.436  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.813   1.164   0.087  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.451   1.133   0.663  1.00  0.00           C  
HETATM   11  N1  UNL     1      -3.544  -0.075   0.186  1.00  0.00           N1+
HETATM   12  C9  UNL     1      -3.725  -0.556   1.509  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.172  -0.969   1.671  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.807  -0.792   0.304  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.840   0.117  -0.380  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.057  -0.177   0.973  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.780  -0.581   2.119  1.00  0.00           O  
HETATM   18  C14 UNL     1       3.461  -1.093  -0.121  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.948  -0.967  -1.395  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.330  -1.820  -2.392  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.246  -2.837  -2.151  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.767  -2.980  -0.894  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.365  -2.111   0.083  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.462   1.212   0.710  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.793   1.514   0.550  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.225   2.807   0.302  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.263   3.788   0.221  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.912   3.539   0.374  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.541   2.209   0.623  1.00  0.00           C  
HETATM   30  H1  UNL     1      -0.806  -0.540   1.777  1.00  0.00           H  
HETATM   31  H2  UNL     1      -0.735  -1.477  -0.979  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.481  -2.228   0.443  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.363  -1.851  -0.841  1.00  0.00           H  
HETATM   34  H5  UNL     1      -3.295  -0.384  -2.697  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.550  -0.341  -2.343  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.720   1.821  -1.662  1.00  0.00           H  
HETATM   37  H8  UNL     1      -3.486   1.875  -1.877  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.364   2.024   0.501  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.808   1.833   0.052  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.464   1.615   1.683  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.464   0.276   2.218  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.113  -1.476   1.744  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.700  -0.388   2.449  1.00  0.00           H  
HETATM   44  H15 UNL     1      -5.288  -2.038   1.940  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.822  -0.381   0.418  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.901  -1.751  -0.242  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.188   1.168  -0.215  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.893  -0.083  -1.467  1.00  0.00           H  
HETATM   49  H20 UNL     1       3.389  -1.455   2.374  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.233  -0.174  -1.586  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.954  -1.756  -3.400  1.00  0.00           H  
HETATM   52  H23 UNL     1       4.549  -3.510  -2.933  1.00  0.00           H  
HETATM   53  H24 UNL     1       5.485  -3.751  -0.639  1.00  0.00           H  
HETATM   54  H25 UNL     1       4.782  -2.228   1.083  1.00  0.00           H  
HETATM   55  H26 UNL     1       5.524   0.727   0.618  1.00  0.00           H  
HETATM   56  H27 UNL     1       6.265   3.046   0.177  1.00  0.00           H  
HETATM   57  H28 UNL     1       4.569   4.825   0.026  1.00  0.00           H  
HETATM   58  H29 UNL     1       2.165   4.312   0.309  1.00  0.00           H  
HETATM   59  H30 UNL     1       1.481   2.063   0.736  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4
CONECT    4    5   10   30
CONECT    5    6   31   32
CONECT    6    7   11   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   11   38
CONECT   10   39   40
CONECT   11   12   15
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   47   48
CONECT   16   17   18   24
CONECT   17   49
CONECT   18   19   19   23
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   23   53
CONECT   23   54
CONECT   24   25   25   29
CONECT   25   26   55
CONECT   26   27   27   56
CONECT   27   28   57
CONECT   28   29   29   58
CONECT   29   59
END

HMDB0014354
     RDKit          3D
Trospium
 59 63  0  0  0  0  0  0  0  0999 V2000
    1.2332   -0.7052    2.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -0.3209    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974   -0.0489    0.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -0.1866    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -1.2644   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   -0.9508   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -0.1146   -1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    1.2954   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    1.1645    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.1329    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.0751    0.1859 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.7250   -0.5565    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -0.9687    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069   -0.7920    0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398    0.1169   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -0.1768    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801   -0.5807    2.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -1.0934   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -0.9668   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -1.8199   -2.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459   -2.8371   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674   -2.9800   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -2.1108    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    1.2124    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    1.5138    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247    2.8072    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    3.7882    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    3.5392    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    2.2087    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -0.5398    1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -1.4775   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -2.2284    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.8515   -0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.3842   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499   -0.3412   -2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    1.8207   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857    1.8752   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    2.0240    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.8329    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639    1.6147    1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640    0.2759    2.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -1.4758    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996   -0.3884    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2875   -2.0381    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8221   -0.3815    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9009   -1.7512   -0.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878    1.1675   -0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -0.0834   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3886   -1.4548    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330   -0.1742   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541   -1.7561   -3.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491   -3.5099   -2.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -3.7508   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -2.2275    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.7273    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    3.0456    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5688    4.8253    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    4.3124    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806    2.0627    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 10  4  1  0
 15 11  1  0
 23 18  1  0
 29 24  1  0
 11  6  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
M  CHG  1  11   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₀NO₃

Average Molecular Weight

392.5106

Monoisotopic Molecular Weight

392.222568831

IUPAC Name

3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8λ⁵-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium

Traditional Name

sanctura

CAS Registry Number

47608-32-2

SMILES

OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic 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: HMDB0014354)

Source

Exogenous

Exogenous (HMDB: HMDB0014354)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.7e-05 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.7e-05 g/L	ALOGPS
logP	2.86	ALOGPS
logP	-0.5	ChemAxon
logS	-6.8	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	124.04 m³·mol⁻¹	ChemAxon
Polarizability	43.18 Å³	ChemAxon
Number of Rings	5	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]-	217.456	30932474
DeepCCS	[M+Na]+	192.685	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	193.0	32859911
AllCCS	[M+NH4]+	197.4	32859911
AllCCS	[M+Na]+	198.1	32859911
AllCCS	[M-H]-	197.7	32859911
AllCCS	[M+Na-2H]-	198.4	32859911
AllCCS	[M+HCOO]-	199.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.12 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1067 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.91 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	95.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1933.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	232.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	218.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	624.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	505.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	347.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1299.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	526.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1584.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	331.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	304.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	206.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trospium	OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	3429.4	Standard polar	33892256
Trospium	OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	2820.7	Standard non polar	33892256
Trospium	OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	3144.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trospium,1TMS,isomer #1	C[Si](C)(C)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	3139.8	Semi standard non polar	33892256
Trospium,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C(=O)OC1CC2CCC(C1)[N+]21CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1	3348.0	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 - Trospium GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-1900000000-f7d332303892e419a5f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trospium GC-MS (1 TMS) - 70eV, Positive	splash10-0f79-2390000000-18b9d3fd04337fc6198f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trospium GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trospium 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 - Trospium LC-ESI-QFT , positive-QTOF	splash10-0006-0009000000-062dc6b487dec38536d8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Trospium LC-ESI-QFT , positive-QTOF	splash10-0006-0209000000-c87cd80d0dddfa089a0e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Trospium LC-ESI-QFT , positive-QTOF	splash10-03e9-0901000000-a1a8d5e39358454e65b6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Trospium LC-ESI-QFT , positive-QTOF	splash10-01q9-1900000000-116e703c48227e54d9e3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Trospium LC-ESI-QFT , positive-QTOF	splash10-001i-2900000000-753ef0244eb64c0acc80	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Trospium LC-ESI-QFT , positive-QTOF	splash10-001j-5900000000-b29dcaa4e6794c2c6ba0	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trospium 10V, Positive-QTOF	splash10-01po-0916000000-024fe43eab0d21cda9e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trospium 20V, Positive-QTOF	splash10-03di-0934000000-7a25f4ff91d61a5792d5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trospium 40V, Positive-QTOF	splash10-0006-9700000000-e0b5df07bbf496cf950d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trospium 10V, Positive-QTOF	splash10-0006-0009000000-25a948fece2bb131f86a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trospium 20V, Positive-QTOF	splash10-0006-0419000000-fddabdff40bd8dc0498b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trospium 40V, Positive-QTOF	splash10-02vi-2913000000-50362f2fa46c043671eb	2021-09-24	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 DB00209	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00209	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trospium chloride

METLIN ID

Not Available

PubChem Compound

5596

PDB ID

Not Available

ChEBI ID

775295

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. 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

2. 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 ]

Showing metabocard for Trospium (HMDB0014354)

MOL for HMDB0014354 (Trospium)

3D MOL for HMDB0014354 (Trospium)

3D SDF for HMDB0014354 (Trospium)

3D-SDF for HMDB0014354 (Trospium)

PDB for HMDB0014354 (Trospium)

3D PDB for HMDB0014354 (Trospium)

SMILES for HMDB0014354 (Trospium)

INCHI for HMDB0014354 (Trospium)

Structure for HMDB0014354 (Trospium)

3D Structure for HMDB0014354 (Trospium)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References