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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:53 UTC

HMDB ID

HMDB0015170

Secondary Accession Numbers

HMDB15170

Metabolite Identification

Common Name

Tolterodine

Description

Tolterodine is only found in individuals that have used or taken this drug. It is an antimuscarinic drug that is used to treat urinary incontinence. Tolterodine acts on M2 and M3 subtypes of muscarinic receptors.Both tolterodine and its active metabolite, 5-hydroxymethyltolterodine, act as competitive antagonists at muscarinic receptors. This antagonism results in inhibition of bladder contraction, decrease in detrusor pressure, and an incomplete emptying of the bladder.

Structure

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

HMDB0015170
     RDKit          3D
Tolterodine
 55 56  0  0  0  0  0  0  0  0999 V2000
    2.9183   -2.8978   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.9788   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -2.1833    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.3583    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -0.3064    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.4580    2.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -0.0749    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    1.0282    0.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2708    0.8154    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.3580    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.6949   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.8430    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -1.7087    1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -2.6275   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    0.0020   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.1831   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -0.0946   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    2.3521    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    2.6055   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    3.8472   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    4.8841   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    4.6468    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    3.3931    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -0.9443   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -2.7007   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -2.8046   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -3.9258   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -3.0172    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -1.5611    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.2179    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    1.1197    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    0.7847   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    1.7929    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -1.2518    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.2159    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -2.5806    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -1.9301    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -2.3931    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -0.6328    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -2.8440   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -3.6855    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385   -2.2548   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.1356   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    0.7931   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.8975   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.5448   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    0.8203   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    0.0571   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -0.9207   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    1.8229   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    4.0829   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    5.8659   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    5.4205    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    3.2668    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -0.7978   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  7 24  2  0
 24  2  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 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
 24 55  1  0
M  END


  Mrv0541 04191212162D          

 24 25  0  0  0  0            999 V2000
   -3.2411    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0977    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015170

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1

> <INCHI_KEY>
OOGJQPCLVADCPB-HXUWFJFHSA-N

> <FORMULA>
C22H31NO

> <MOLECULAR_WEIGHT>
325.4876

> <EXACT_MASS>
325.240564619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.272359818256575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.1164088838636275

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279249529049775

> <JCHEM_PKA_STRONGEST_BASIC>
11.014840503542468

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
103.95720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-tolterodine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0015170
     RDKit          3D
Tolterodine
 55 56  0  0  0  0  0  0  0  0999 V2000
    2.9183   -2.8978   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.9788   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -2.1833    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.3583    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -0.3064    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.4580    2.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -0.0749    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    1.0282    0.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2708    0.8154    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.3580    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.6949   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.8430    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -1.7087    1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -2.6275   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    0.0020   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.1831   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -0.0946   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    2.3521    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    2.6055   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    3.8472   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    4.8841   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    4.6468    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    3.3931    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -0.9443   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -2.7007   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -2.8046   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -3.9258   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -3.0172    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -1.5611    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.2179    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    1.1197    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    0.7847   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    1.7929    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -1.2518    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.2159    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -2.5806    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -1.9301    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -2.3931    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -0.6328    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -2.8440   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -3.6855    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385   -2.2548   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.1356   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    0.7931   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.8975   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.5448   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    0.8203   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    0.0571   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -0.9207   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    1.8229   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    4.0829   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    5.8659   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    5.4205    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    3.2668    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -0.7978   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  7 24  2  0
 24  2  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 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
 24 55  1  0
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  C   UNK     0      -6.050   3.575   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.384   2.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.384   1.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.050   0.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.716   1.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.716   2.805   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.383   0.495   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.049   1.265   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.715   0.495   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.618   1.265   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.952   0.495   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.286   1.265   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.952  -1.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.618   2.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.715   3.575   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.952   3.575   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.717   0.495   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.383   3.575   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.383  -1.045   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.716  -1.815   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.716  -3.355   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.383  -4.125   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.049  -3.355   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.049  -1.815   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5   18                                                  
CONECT    7    5    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    3                                                            
CONECT   18    6                                                            
CONECT   19    7   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0015170
HETATM    1  C1  UNL     1       2.918  -2.898  -1.577  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.893  -1.979  -0.395  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.787  -2.183   0.625  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.787  -1.358   1.721  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.872  -0.306   1.800  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.956   0.458   2.945  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.968  -0.075   0.802  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.032   1.028   0.885  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.271   0.815   0.103  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.023  -0.358   0.556  1.00  0.00           C  
HETATM   11  N1  UNL     1      -2.248  -0.695  -0.033  1.00  0.00           N  
HETATM   12  C10 UNL     1      -2.826  -1.843   0.514  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.241  -1.709   1.975  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.799  -2.627  -0.312  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.719   0.002  -1.123  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.874  -0.183  -2.367  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.138  -0.095  -1.532  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.568   2.352   0.500  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.981   2.605  -0.811  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.458   3.847  -1.162  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.550   4.884  -0.251  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.146   4.647   1.047  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.669   3.393   1.384  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.015  -0.944  -0.286  1.00  0.00           C  
HETATM   25  H1  UNL     1       3.783  -2.701  -2.239  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.953  -2.805  -2.113  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.983  -3.926  -1.156  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.500  -3.017   0.546  1.00  0.00           H  
HETATM   29  H5  UNL     1       4.509  -1.561   2.494  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.333   1.218   3.089  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.691   1.120   1.957  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.061   0.785  -0.953  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.802   1.793   0.212  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.356  -1.252   0.536  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.218  -0.216   1.665  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.928  -2.581   0.604  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.418  -1.930   2.685  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.075  -2.393   2.243  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.506  -0.633   2.201  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.397  -2.844  -1.334  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.920  -3.686   0.106  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.839  -2.255  -0.303  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.632   1.136  -0.823  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.503   0.793  -2.740  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.044  -0.898  -2.209  1.00  0.00           H  
HETATM   46  H22 UNL     1      -2.561  -0.545  -3.182  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.344   0.820  -2.190  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.867   0.057  -0.709  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.393  -0.921  -2.225  1.00  0.00           H  
HETATM   50  H26 UNL     1       1.928   1.823  -1.565  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.788   4.083  -2.173  1.00  0.00           H  
HETATM   52  H28 UNL     1       2.932   5.866  -0.544  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.195   5.420   1.806  1.00  0.00           H  
HETATM   54  H30 UNL     1       1.364   3.267   2.406  1.00  0.00           H  
HETATM   55  H31 UNL     1       1.322  -0.798  -1.098  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   24
CONECT    3    4   28
CONECT    4    5    5   29
CONECT    5    6    7
CONECT    6   30
CONECT    7    8   24   24
CONECT    8    9   18   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   15
CONECT   12   13   14   36
CONECT   13   37   38   39
CONECT   14   40   41   42
CONECT   15   16   17   43
CONECT   16   44   45   46
CONECT   17   47   48   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   55
END

HMDB0015170
     RDKit          3D
Tolterodine
 55 56  0  0  0  0  0  0  0  0999 V2000
    2.9183   -2.8978   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -1.9788   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875   -2.1833    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -1.3583    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719   -0.3064    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.4580    2.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -0.0749    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    1.0282    0.8847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2708    0.8154    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -0.3580    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2482   -0.6949   -0.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.8430    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -1.7087    1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7993   -2.6275   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    0.0020   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -0.1831   -2.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1383   -0.0946   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685    2.3521    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809    2.6055   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    3.8472   -1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    4.8841   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462    4.6468    1.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    3.3931    1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -0.9443   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828   -2.7007   -2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -2.8046   -2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -3.9258   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -3.0172    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089   -1.5611    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.2179    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    1.1197    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0611    0.7847   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    1.7929    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -1.2518    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182   -0.2159    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -2.5806    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4177   -1.9301    2.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -2.3931    2.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -0.6328    2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -2.8440   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -3.6855    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8385   -2.2548   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.1356   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031    0.7931   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -0.8975   -2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.5448   -3.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439    0.8203   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670    0.0571   -0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -0.9207   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280    1.8229   -1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    4.0829   -2.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    5.8659   -0.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    5.4205    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    3.2668    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219   -0.7978   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  7 24  2  0
 24  2  1  0
 23 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 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
 24 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-(R)-2-(alpha-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol	ChEBI
(+)-Tolterodine	ChEBI
Tolterodina	ChEBI
Tolterodinum	ChEBI
(+)-(R)-2-(a-(2-(Diisopropylamino)ethyl)benzyl)-p-cresol	Generator
(+)-(R)-2-(Α-(2-(diisopropylamino)ethyl)benzyl)-p-cresol	Generator
Tolterodine extended release capsules	HMDB
Tolterodine L-tartrate	HMDB
Tolterodine tartrate	HMDB
Tolterondine tartrate	HMDB
Tartrate, tolterodine	HMDB
Detrol	HMDB
Detrol la	HMDB
Urotrol	HMDB
LA, detrol	HMDB
Unidet	HMDB
Detrusitol	HMDB

Chemical Formula

C₂₂H₃₁NO

Average Molecular Weight

325.4876

Monoisotopic Molecular Weight

325.240564619

IUPAC Name

2-[(1R)-3-[bis(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

Traditional Name

(+)-tolterodine

CAS Registry Number

124937-51-5

SMILES

CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C

InChI Identifier

InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1

InChI Key

OOGJQPCLVADCPB-HXUWFJFHSA-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
P-cresol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Toluene
Tertiary amine
Tertiary aliphatic amine
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary amine (CHEBI:9622 )

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: HMDB0015170)

Source

Exogenous

Exogenous (HMDB: HMDB0015170)

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	0.0053 g/L	Not Available
LogP	5.6	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	CBM	182.1	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0053 g/L	ALOGPS
logP	5.39	ALOGPS
logP	5.12	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	11.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.96 m³·mol⁻¹	ChemAxon
Polarizability	39.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.17	31661259
DarkChem	[M-H]-	179.037	31661259
DeepCCS	[M+H]+	185.574	30932474
DeepCCS	[M-H]-	183.216	30932474
DeepCCS	[M-2H]-	217.264	30932474
DeepCCS	[M+Na]+	192.491	30932474
AllCCS	[M+H]+	182.0	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.9	32859911
AllCCS	[M+Na]+	185.7	32859911
AllCCS	[M-H]-	189.8	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	190.8	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.	7.68 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8998 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.02 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	36.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1644.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	238.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	196.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	529.5 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	490.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1114.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	485.3 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	958.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	207.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	225.6 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tolterodine	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C	3214.9	Standard polar	33892256
Tolterodine	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C	2254.2	Standard non polar	33892256
Tolterodine	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(C)=C1)C(C)C	2371.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tolterodine,1TMS,isomer #1	CC1=CC=C(O[Si](C)(C)C)C([C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2)=C1	2384.7	Semi standard non polar	33892256
Tolterodine,1TBDMS,isomer #1	CC1=CC=C(O[Si](C)(C)C(C)(C)C)C([C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2)=C1	2593.5	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 - Tolterodine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03kd-7951000000-3385c328a55a06acf309	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tolterodine GC-MS (1 TMS) - 70eV, Positive	splash10-007o-8559000000-cf481e1eca35cdd59204	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tolterodine 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 - Tolterodine LC-ESI-qTof , Positive-QTOF	splash10-000t-2911000000-6586d7c95e03f623dbf4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolterodine , positive-QTOF	splash10-000t-2911000000-6586d7c95e03f623dbf4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolterodine 35V, Positive-QTOF	splash10-007k-1911000000-c0fd6127be48bf2f7a23	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tolterodine 35V, Negative-QTOF	splash10-00di-0009000000-083c5ad346fffc212d7b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 10V, Positive-QTOF	splash10-004i-0029000000-8ebe9b5f6a86293c3739	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 20V, Positive-QTOF	splash10-004i-2495000000-1ed1c923b6a81337be09	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 40V, Positive-QTOF	splash10-05r3-6960000000-12167a7ccb72ad279c23	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 10V, Negative-QTOF	splash10-00di-0109000000-e41fd8abdd5bbe7804b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 20V, Negative-QTOF	splash10-00di-1549000000-b035309354f1b53e1c3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 40V, Negative-QTOF	splash10-0pb9-5910000000-a1268da3a9be37b28600	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 10V, Positive-QTOF	splash10-004i-0698000000-a31f373ee765ece4d087	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 20V, Positive-QTOF	splash10-004i-2981000000-0ca47d3e62b83c05482e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 40V, Positive-QTOF	splash10-014i-2920000000-4e26799c6b02e71d7027	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 10V, Negative-QTOF	splash10-00di-0009000000-10db0ede3d3f2006c811	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 20V, Negative-QTOF	splash10-05fr-1956000000-ff4e0782925fae4e823c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tolterodine 40V, Negative-QTOF	splash10-060r-3930000000-92f0a25e8b4a83c2d210	2021-10-11	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 DB01036	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01036	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01036

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

391967

KEGG Compound ID

C07750

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tolterodine

METLIN ID

Not Available

PubChem Compound

443879

PDB ID

Not Available

ChEBI ID

9622

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Tolterodine (HMDB0015170)

MOL for HMDB0015170 (Tolterodine)

3D MOL for HMDB0015170 (Tolterodine)

3D SDF for HMDB0015170 (Tolterodine)

3D-SDF for HMDB0015170 (Tolterodine)

PDB for HMDB0015170 (Tolterodine)

3D PDB for HMDB0015170 (Tolterodine)

SMILES for HMDB0015170 (Tolterodine)

INCHI for HMDB0015170 (Tolterodine)

Structure for HMDB0015170 (Tolterodine)

3D Structure for HMDB0015170 (Tolterodine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra