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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:39 UTC

Update Date

2021-09-14 15:47:12 UTC

HMDB ID

HMDB0013973

Secondary Accession Numbers

HMDB13973

Metabolite Identification

Common Name

5-Hydroxymethyl tolterodine

Description

5-Hydroxymethyl tolterodine is only found in individuals that have used or taken tolterodine. 5-Hydroxymethyl tolterodine is a metabolite of tolterodine. 5-Hydroxymethyl tolterodine belongs to the family of Diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Structure

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

HMDB0013973
     RDKit          3D
5-Hydroxymethyl tolterodine
 56 57  0  0  0  0  0  0  0  0999 V2000
   -3.6136    1.8955   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    1.2348    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    2.2500    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.0128    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.2222   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    0.3534    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.0336   -0.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3069   -1.4209   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -2.1891    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -3.5509    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -4.1700   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -3.3963   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -2.0173   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.6349   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    1.1076    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    1.6646    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    2.1486    2.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    2.6935    3.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    1.7727    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145    1.3174   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7523   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.3164   -2.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -1.1351    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -1.2482    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152   -1.0336   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    1.2885   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    2.9001   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    2.1515   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.0361    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    2.9924    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    2.8692    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    1.8537    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -1.3452   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.0244   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.1642    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    1.4175    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    0.4357   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -1.7867    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -4.1858    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -5.2436   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -3.8669   -3.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -1.4875   -3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    1.0235    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.2752    3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    2.8485    3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    3.4746    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    2.2055    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    1.3934   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.3863   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -2.0796   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -0.6521    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -2.3317    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -0.9317    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -1.9681   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -1.0582   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274   -0.2053   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
 13  8  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  6
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
M  END


  Mrv0541 09071307382D          

 25 26  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
   -1.0975    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    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
   -0.3831    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
   -1.0975   -1.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845    0.6777    0.0000 O   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
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013973

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1

> <INCHI_KEY>
DUXZAXCGJSBGDW-HXUWFJFHSA-N

> <FORMULA>
C22H31NO2

> <MOLECULAR_WEIGHT>
341.487

> <EXACT_MASS>
341.235479241

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17684196766775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
3.425279995620979

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.204188786453187

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.583405796884824

> <JCHEM_PKA_STRONGEST_BASIC>
10.820825749710668

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
105.73190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013973
     RDKit          3D
5-Hydroxymethyl tolterodine
 56 57  0  0  0  0  0  0  0  0999 V2000
   -3.6136    1.8955   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    1.2348    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    2.2500    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.0128    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.2222   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    0.3534    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.0336   -0.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3069   -1.4209   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -2.1891    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -3.5509    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -4.1700   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -3.3963   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -2.0173   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.6349   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    1.1076    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    1.6646    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    2.1486    2.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    2.6935    3.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    1.7727    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145    1.3174   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7523   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.3164   -2.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -1.1351    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -1.2482    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152   -1.0336   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    1.2885   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    2.9001   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    2.1515   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.0361    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    2.9924    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    2.8692    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    1.8537    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -1.3452   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.0244   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.1642    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    1.4175    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    0.4357   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -1.7867    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -4.1858    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -5.2436   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -3.8669   -3.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -1.4875   -3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    1.0235    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.2752    3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    2.8485    3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    3.4746    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    2.2055    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    1.3934   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.3863   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -2.0796   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -0.6521    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -2.3317    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -0.9317    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -1.9681   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -1.0582   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274   -0.2053   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
 13  8  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  6
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
M  END

HEADER    PROTEIN                                 07-SEP-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-13         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
HETATM   25  O   UNK     0     -10.051   1.265   0.000  0.00  0.00           O+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   25                                                       
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                                                       
CONECT   25   17                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0013973
HETATM    1  C1  UNL     1      -3.614   1.895  -0.941  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.177   1.235   0.347  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.500   2.250   1.229  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.568  -0.013   0.217  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.381  -0.222  -0.480  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.113   0.353   0.092  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.086   0.034  -0.778  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.307  -1.421  -0.926  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.372  -2.189   0.216  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.569  -3.551   0.127  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.703  -4.170  -1.081  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.637  -3.396  -2.217  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.438  -2.017  -2.132  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.327   0.635  -0.303  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.516   1.108   0.982  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.679   1.665   1.419  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.803   2.149   2.812  1.00  0.00           C  
HETATM   18  O1  UNL     1       5.083   2.694   3.026  1.00  0.00           O  
HETATM   19  C17 UNL     1       4.739   1.773   0.549  1.00  0.00           C  
HETATM   20  C18 UNL     1       4.615   1.317  -0.753  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.400   0.752  -1.158  1.00  0.00           C  
HETATM   22  O2  UNL     1       3.339   0.316  -2.474  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.469  -1.135   0.088  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.316  -1.248   1.361  1.00  0.00           C  
HETATM   25  C22 UNL     1      -4.415  -1.034  -1.065  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.443   1.289  -1.834  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.098   2.900  -1.019  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.692   2.152  -0.926  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.157   1.036   0.903  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.931   2.992   0.605  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.250   2.869   1.809  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.827   1.854   1.977  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.202  -1.345  -0.473  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.447  -0.024  -1.595  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.062  -0.164   1.062  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.179   1.418   0.319  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.891   0.436  -1.816  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.277  -1.787   1.223  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.625  -4.186   1.017  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.858  -5.244  -1.144  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.742  -3.867  -3.182  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.393  -1.487  -3.046  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.689   1.023   1.661  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.748   1.275   3.522  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.019   2.848   3.105  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.149   3.475   2.422  1.00  0.00           H  
HETATM   47  H22 UNL     1       5.678   2.205   0.849  1.00  0.00           H  
HETATM   48  H23 UNL     1       5.430   1.393  -1.444  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.096   0.386  -3.121  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.897  -2.080  -0.021  1.00  0.00           H  
HETATM   51  H26 UNL     1      -5.233  -0.652   1.300  1.00  0.00           H  
HETATM   52  H27 UNL     1      -4.564  -2.332   1.504  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.754  -0.932   2.256  1.00  0.00           H  
HETATM   54  H29 UNL     1      -5.044  -1.968  -1.027  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.870  -1.058  -2.031  1.00  0.00           H  
HETATM   56  H31 UNL     1      -5.127  -0.205  -1.014  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   29
CONECT    3   30   31   32
CONECT    4    5   23
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   14   37
CONECT    8    9    9   13
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   11   12   40
CONECT   12   13   13   41
CONECT   13   42
CONECT   14   15   15   21
CONECT   15   16   43
CONECT   16   17   19   19
CONECT   17   18   44   45
CONECT   18   46
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22
CONECT   22   49
CONECT   23   24   25   50
CONECT   24   51   52   53
CONECT   25   54   55   56
END

HMDB0013973
     RDKit          3D
5-Hydroxymethyl tolterodine
 56 57  0  0  0  0  0  0  0  0999 V2000
   -3.6136    1.8955   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    1.2348    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    2.2500    1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.0128    0.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.2222   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    0.3534    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    0.0336   -0.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3069   -1.4209   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -2.1891    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -3.5509    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033   -4.1700   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -3.3963   -2.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   -2.0173   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.6349   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155    1.1076    0.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787    1.6646    1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026    2.1486    2.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    2.6935    3.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    1.7727    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145    1.3174   -0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7523   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389    0.3164   -2.4739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -1.1351    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -1.2482    1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4152   -1.0336   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    1.2885   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    2.9001   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6917    2.1515   -0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    1.0361    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9308    2.9924    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2497    2.8692    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265    1.8537    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -1.3452   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.0244   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -0.1642    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    1.4175    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    0.4357   -1.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2767   -1.7867    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -4.1858    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -5.2436   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -3.8669   -3.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -1.4875   -3.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    1.0235    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    1.2752    3.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    2.8485    3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1495    3.4746    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    2.2055    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    1.3934   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.3863   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8968   -2.0796   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -0.6521    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5641   -2.3317    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -0.9317    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0445   -1.9681   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -1.0582   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1274   -0.2053   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 23 25  1  0
 13  8  1  0
 21 14  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  6
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 25 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R)-N,N-Diisopropyl-3-(2-hydroxy-5-hydroxymethylphenyl)-3-phenylpropanamine	HMDB
5-Hydroxymethyl tolterodine	MeSH

Chemical Formula

C₂₂H₃₁NO₂

Average Molecular Weight

341.487

Monoisotopic Molecular Weight

341.235479241

IUPAC Name

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

Traditional Name

2-[(1R)-3-(diisopropylamino)-1-phenylpropyl]-4-(hydroxymethyl)phenol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3/t20-/m1/s1

InChI Key

DUXZAXCGJSBGDW-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
Benzyl alcohol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Tertiary amine
Tertiary aliphatic amine
Amine
Alcohol
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Organ

Liver (HMDB: HMDB0013973)
Kidney (HMDB: HMDB0013973)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013973)

Source

Endogenous

Endogenous (HMDB: HMDB0013973)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.029 g/L	ALOGPS
logP	4.59	ALOGPS
logP	3.43	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.58	ChemAxon
pKa (Strongest Basic)	10.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	43.7 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.73 m³·mol⁻¹	ChemAxon
Polarizability	40.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.528	31661259
DarkChem	[M-H]-	182.445	31661259
DeepCCS	[M+H]+	190.677	30932474
DeepCCS	[M-H]-	188.319	30932474
DeepCCS	[M-2H]-	222.073	30932474
DeepCCS	[M+Na]+	197.301	30932474
AllCCS	[M+H]+	186.1	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	188.8	32859911
AllCCS	[M+Na]+	189.6	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxymethyl tolterodine	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(CO)=C1)C(C)C	3646.0	Standard polar	33892256
5-Hydroxymethyl tolterodine	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(CO)=C1)C(C)C	2464.0	Standard non polar	33892256
5-Hydroxymethyl tolterodine	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=C(O)C=CC(CO)=C1)C(C)C	2659.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Hydroxymethyl tolterodine,1TMS,isomer #1	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=CC(CO)=CC=C1O[Si](C)(C)C)C(C)C	2639.1	Semi standard non polar	33892256
5-Hydroxymethyl tolterodine,1TMS,isomer #2	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=CC(CO[Si](C)(C)C)=CC=C1O)C(C)C	2580.8	Semi standard non polar	33892256
5-Hydroxymethyl tolterodine,2TMS,isomer #1	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=CC(CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C)C(C)C	2660.5	Semi standard non polar	33892256
5-Hydroxymethyl tolterodine,1TBDMS,isomer #1	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=CC(CO)=CC=C1O[Si](C)(C)C(C)(C)C)C(C)C	2859.2	Semi standard non polar	33892256
5-Hydroxymethyl tolterodine,1TBDMS,isomer #2	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O)C(C)C	2801.8	Semi standard non polar	33892256
5-Hydroxymethyl tolterodine,2TBDMS,isomer #1	CC(C)N(CC[C@H](C1=CC=CC=C1)C1=CC(CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)C(C)C	3069.3	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 - 5-Hydroxymethyl tolterodine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-8893000000-0713ea23eb10c23a1416	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethyl tolterodine GC-MS (2 TMS) - 70eV, Positive	splash10-00di-7313900000-cc61b4f8eaff3bc56107	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Hydroxymethyl 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 10V, Positive-QTOF	splash10-006x-0009000000-21a1dd85117a9da59098	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 20V, Positive-QTOF	splash10-00ec-1389000000-d226e1e268c98603362c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 40V, Positive-QTOF	splash10-0a5d-4591000000-d178581fa580c9a31562	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 10V, Negative-QTOF	splash10-0006-0009000000-ffe646c58075e97c0bda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 20V, Negative-QTOF	splash10-01vo-1129000000-226ad3d8dde385420781	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 40V, Negative-QTOF	splash10-0udl-6940000000-b0a6081807344632be70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 10V, Positive-QTOF	splash10-052f-0397000000-853a98838379356b6df7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 20V, Positive-QTOF	splash10-00kf-1892000000-d3304760197b5240a3c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 40V, Positive-QTOF	splash10-066r-1930000000-1a635333c79fb0c6c6d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 10V, Negative-QTOF	splash10-0006-0009000000-39f7a473b3efc125fe73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 20V, Negative-QTOF	splash10-006x-3977000000-11f23fdecaaa2639e0f1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Hydroxymethyl tolterodine 40V, Negative-QTOF	splash10-00di-3892000000-87b8ac0ec96eb3e7b160	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	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

7995131

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9819382

PDB ID

Not Available

ChEBI ID

Not Available

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 5-Hydroxymethyl tolterodine (HMDB0013973)

MOL for HMDB0013973 (5-Hydroxymethyl tolterodine)

3D MOL for HMDB0013973 (5-Hydroxymethyl tolterodine)

3D SDF for HMDB0013973 (5-Hydroxymethyl tolterodine)

3D-SDF for HMDB0013973 (5-Hydroxymethyl tolterodine)

PDB for HMDB0013973 (5-Hydroxymethyl tolterodine)

3D PDB for HMDB0013973 (5-Hydroxymethyl tolterodine)

SMILES for HMDB0013973 (5-Hydroxymethyl tolterodine)

INCHI for HMDB0013973 (5-Hydroxymethyl tolterodine)

Structure for HMDB0013973 (5-Hydroxymethyl tolterodine)

3D Structure for HMDB0013973 (5-Hydroxymethyl tolterodine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra