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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:49:34 UTC

Update Date

2019-07-23 07:15:49 UTC

HMDB ID

HMDB0061127

Secondary Accession Numbers

HMDB61127

Metabolite Identification

Common Name

4R-Hydroxy solifenacin

Description

4R-Hydroxy solifenacin belongs to the class of organic compounds known as 1-phenyltetrahydroisoquinolines. 1-phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C1-atom of a tetrahydroisoquinoline moiety. Solifenacin (trade name Vesicare) is a urinary antispasmodic of the antimuscarinic class. 4R-Hydroxy solifenacin is a metabolite of solifenacin. 4R-Hydroxy solifenacin is a very strong basic compound (based on its pKa). It is manufactured by Astellas and co-marketed by Astellas and GlaxoSmithKline. It is used in the treatment of overactive bladder with or without urge incontinence.

Structure

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

  Mrv0541 07221312492D          

 29 33  0  0  0  0            999 V2000
    0.6211    0.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.4096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8061    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    0.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    0.8589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3346   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    2.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4535    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    2.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  2  2  0  0  0  0
  5  3  1  0  0  0  0
  3 13  1  6  0  0  0
  6  4  1  0  0  0  0
 19  5  1  0  0  0  0
  5 11  2  0  0  0  0
  9  6  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  1  0  0  0  0
  8  9  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 11 14  1  0  0  0  0
 20 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 12 28  1  6  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 26 21  2  0  0  0  0
 25 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 26  1  0  0  0  0
 14 29  1  6  0  0  0
M  END

HMDB0061127
     RDKit          3D
4R-Hydroxy solifenacin
 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.4938   -1.6718    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -0.4552    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    0.1215    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.5079    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    0.0435    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -0.3987    1.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544   -1.7626    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -1.8372   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -0.5932   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    0.5623   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876    0.4409    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    0.2528    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.6364    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    2.2806   -0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3636    1.9005   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    1.9279    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    2.8583    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231    2.5116    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    1.2232    2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.3106    2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.6379    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -0.3669    0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6820   -0.9212   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -1.6358   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -2.1523   -2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -1.9720   -2.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -1.2704   -2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -0.7675   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -1.5559    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.3671    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    1.1246    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -2.4526    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078   -2.0891    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -1.8557   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865   -2.6986   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -0.6395   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    0.3961   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    1.5344   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    1.4275    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292   -0.0701   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.1880    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    1.7408   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    3.3829   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    1.6063   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    3.8894    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029    3.2517    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    0.9472    3.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -0.7134    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.1953    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -1.7985   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -2.7084   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -2.3897   -3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -1.1283   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -0.2218   -0.1900 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
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  9  4  1  0
 22 12  1  0
 28 23  1  0
 11  6  1  0
 21 16  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  6
 15 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  1
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

  Mrv0541 07221312492D          

 29 33  0  0  0  0            999 V2000
    0.6211    0.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.4096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8061    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327    0.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -0.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    0.8589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3346   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    2.0658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4535    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089    1.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    2.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
 10  2  2  0  0  0  0
  5  3  1  0  0  0  0
  3 13  1  6  0  0  0
  6  4  1  0  0  0  0
 19  5  1  0  0  0  0
  5 11  2  0  0  0  0
  9  6  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  1  0  0  0  0
  8  9  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 11 14  1  0  0  0  0
 20 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 12 28  1  6  0  0  0
 21 13  1  0  0  0  0
 22 13  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 26 21  2  0  0  0  0
 25 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 26  1  0  0  0  0
 14 29  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061127

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CCN(CC1)CC2OC(=O)N1C[C@H](O)C2=C(C=CC=C2)[C@@H]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O3/c26-20-14-25(23(27)28-21-15-24-12-10-16(21)11-13-24)22(17-6-2-1-3-7-17)19-9-5-4-8-18(19)20/h1-9,16,20-22,26H,10-15H2/t20-,21?,22-/m0/s1

> <INCHI_KEY>
LRNNBJBAUXSVMH-NHNZYLEHSA-N

> <FORMULA>
C23H26N2O3

> <MOLECULAR_WEIGHT>
378.4641

> <EXACT_MASS>
378.194342708

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.74144098456734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-azabicyclo[2.2.2]octan-3-yl (1S,4R)-4-hydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.0416096056666664

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.016676395811952

> <JCHEM_PKA_STRONGEST_BASIC>
8.883549751569905

> <JCHEM_POLAR_SURFACE_AREA>
53.010000000000005

> <JCHEM_REFRACTIVITY>
107.26570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-azabicyclo[2.2.2]octan-3-yl (1S,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061127
     RDKit          3D
4R-Hydroxy solifenacin
 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.4938   -1.6718    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -0.4552    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    0.1215    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.5079    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    0.0435    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -0.3987    1.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544   -1.7626    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -1.8372   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -0.5932   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    0.5623   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876    0.4409    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    0.2528    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.6364    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    2.2806   -0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3636    1.9005   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    1.9279    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    2.8583    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231    2.5116    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    1.2232    2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.3106    2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.6379    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -0.3669    0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6820   -0.9212   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -1.6358   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -2.1523   -2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -1.9720   -2.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -1.2704   -2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -0.7675   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -1.5559    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.3671    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    1.1246    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -2.4526    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078   -2.0891    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -1.8557   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865   -2.6986   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -0.6395   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    0.3961   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    1.5344   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    1.4275    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292   -0.0701   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.1880    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    1.7408   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    3.3829   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    1.6063   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    3.8894    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029    3.2517    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    0.9472    3.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -0.7134    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.1953    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -1.7985   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -2.7084   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -2.3897   -3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -1.1283   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -0.2218   -0.1900 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
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  9  4  1  0
 22 12  1  0
 28 23  1  0
 11  6  1  0
 21 16  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  6
 15 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  1
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  N   UNK     0       1.159   1.538   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.173   0.765   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.491   0.765   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.505   1.538   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.823   1.538   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.853   0.765   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.159   3.083   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.728   0.929   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.215   0.123   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.173  -0.765   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.823   3.083   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.317   1.603   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.491  -0.765   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.491   3.856   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.580   3.067   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.043   0.929   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.487   0.222   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.057   2.278   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.155   0.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.155   3.856   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.823  -1.538   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.159  -1.538   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.487   1.538   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.487   3.083   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.159  -3.083   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.823  -3.083   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.491  -3.856   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      -3.445   2.853   0.000  0.00  0.00           H+0
HETATM   29  O   UNK     0       2.491   5.396   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4   10                                                  
CONECT    3    1    5   13                                                  
CONECT    4    2    6                                                       
CONECT    5    3   19   11                                                  
CONECT    6    4    9   12                                                  
CONECT    7    1   14                                                       
CONECT    8    9   17   18                                                  
CONECT    9    6    8                                                       
CONECT   10    2                                                            
CONECT   11    5   14   20                                                  
CONECT   12    6   15   16   28                                             
CONECT   13    3   21   22                                                  
CONECT   14    7   11   29                                                  
CONECT   15   12   18                                                       
CONECT   16   12   17                                                       
CONECT   17    8   16                                                       
CONECT   18    8   15                                                       
CONECT   19    5   23                                                       
CONECT   20   11   24                                                       
CONECT   21   13   26                                                       
CONECT   22   13   25                                                       
CONECT   23   19   24                                                       
CONECT   24   20   23                                                       
CONECT   25   22   27                                                       
CONECT   26   21   27                                                       
CONECT   27   25   26                                                       
CONECT   28   12                                                            
CONECT   29   14                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0061127
HETATM    1  O1  UNL     1      -0.494  -1.672   0.892  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.440  -0.455   0.553  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.670   0.122   0.354  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.899  -0.508   0.494  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.787   0.044   1.565  1.00  0.00           C  
HETATM    6  N1  UNL     1      -5.151  -0.399   1.260  1.00  0.00           N  
HETATM    7  C4  UNL     1      -5.154  -1.763   0.766  1.00  0.00           C  
HETATM    8  C5  UNL     1      -4.588  -1.837  -0.656  1.00  0.00           C  
HETATM    9  C6  UNL     1      -3.694  -0.593  -0.790  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.684   0.562  -0.906  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.688   0.441   0.219  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.783   0.253   0.392  1.00  0.00           N  
HETATM   13  C9  UNL     1       0.700   1.636   0.008  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.006   2.281  -0.327  1.00  0.00           C  
HETATM   15  O3  UNL     1       2.364   1.901  -1.622  1.00  0.00           O  
HETATM   16  C11 UNL     1       3.002   1.928   0.694  1.00  0.00           C  
HETATM   17  C12 UNL     1       3.877   2.858   1.180  1.00  0.00           C  
HETATM   18  C13 UNL     1       4.823   2.512   2.155  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.859   1.223   2.617  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.970   0.311   2.112  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.042   0.638   1.160  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.058  -0.367   0.603  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.682  -0.921  -0.626  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.957  -1.636  -1.578  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.566  -2.152  -2.719  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.910  -1.972  -2.941  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.647  -1.270  -2.016  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.026  -0.767  -0.894  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.671  -1.556   0.794  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.542  -0.367   2.566  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.812   1.125   1.636  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.607  -2.453   1.440  1.00  0.00           H  
HETATM   33  H5  UNL     1      -6.208  -2.089   0.725  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.369  -1.856  -1.412  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.886  -2.699  -0.690  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.067  -0.639  -1.691  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.239   0.396  -1.854  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.201   1.534  -0.968  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.935   1.428   0.608  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.629  -0.070  -0.137  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.227   2.188   0.877  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.053   1.741  -0.804  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.819   3.383  -0.373  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.554   1.606  -2.111  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.901   3.889   0.859  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.503   3.252   2.527  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.591   0.947   3.374  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.988  -0.713   2.469  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.992  -1.195   1.354  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.912  -1.798  -1.447  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.004  -2.708  -3.461  1.00  0.00           H  
HETATM   52  H24 UNL     1       4.366  -2.390  -3.849  1.00  0.00           H  
HETATM   53  H25 UNL     1       5.704  -1.128  -2.190  1.00  0.00           H  
HETATM   54  H26 UNL     1       4.635  -0.222  -0.190  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4
CONECT    4    5    9   29
CONECT    5    6   30   31
CONECT    6    7   11
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36
CONECT   10   11   37   38
CONECT   11   39   40
CONECT   12   13   22
CONECT   13   14   41   42
CONECT   14   15   16   43
CONECT   15   44
CONECT   16   17   17   21
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22
CONECT   22   23   49
CONECT   23   24   24   28
CONECT   24   25   50
CONECT   25   26   26   51
CONECT   26   27   52
CONECT   27   28   28   53
CONECT   28   54
END

HMDB0061127
     RDKit          3D
4R-Hydroxy solifenacin
 54 58  0  0  0  0  0  0  0  0999 V2000
   -0.4938   -1.6718    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4398   -0.4552    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699    0.1215    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.5079    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875    0.0435    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -0.3987    1.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544   -1.7626    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -1.8372   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -0.5932   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    0.5623   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876    0.4409    0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    0.2528    0.3916 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    1.6364    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    2.2806   -0.3275 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3636    1.9005   -1.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019    1.9279    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    2.8583    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231    2.5116    2.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    1.2232    2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702    0.3106    2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    0.6379    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -0.3669    0.6028 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6820   -0.9212   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -1.6358   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -2.1523   -2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104   -1.9720   -2.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   -1.2704   -2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -0.7675   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -1.5559    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5420   -0.3671    2.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    1.1246    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -2.4526    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2078   -2.0891    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3686   -1.8557   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865   -2.6986   -0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -0.6395   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    0.3961   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    1.5344   -0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    1.4275    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292   -0.0701   -0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.1880    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    1.7408   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    3.3829   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544    1.6063   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    3.8894    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5029    3.2517    2.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    0.9472    3.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877   -0.7134    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.1953    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -1.7985   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -2.7084   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -2.3897   -3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7038   -1.1283   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -0.2218   -0.1900 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
 10 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  9  4  1  0
 22 12  1  0
 28 23  1  0
 11  6  1  0
 21 16  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  6
 15 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  1
 24 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆N₂O₃

Average Molecular Weight

378.4641

Monoisotopic Molecular Weight

378.194342708

IUPAC Name

1-azabicyclo[2.2.2]octan-3-yl (1S,4R)-4-hydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

Traditional Name

1-azabicyclo[2.2.2]octan-3-yl (1S,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@]12CCN(CC1)CC2OC(=O)N1C[C@H](O)C2=C(C=CC=C2)[C@@H]1C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H26N2O3/c26-20-14-25(23(27)28-21-15-24-12-10-16(21)11-13-24)22(17-6-2-1-3-7-17)19-9-5-4-8-18(19)20/h1-9,16,20-22,26H,10-15H2/t20-,21?,22-/m0/s1

InChI Key

LRNNBJBAUXSVMH-NHNZYLEHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-phenyltetrahydroisoquinolines. 1-Phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C1-atom of a tetrahydroisoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

1-phenyltetrahydroisoquinolines

Direct Parent

1-phenyltetrahydroisoquinolines

Alternative Parents

Substituents

1-phenyltetrahydroisoquinoline
Quinuclidine
Monocyclic benzene moiety
Piperidine
Benzenoid
Carbamic acid ester
Carbonic acid derivative
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Alcohol
Organic nitrogen compound
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 (HMDB: HMDB0061127)

Organ

Liver (HMDB: HMDB0061127)
Kidney (HMDB: HMDB0061127)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061127)

Cellular substructure

Cytoplasm (HMDB: HMDB0061127)
Membrane (HMDB: HMDB0061127)

Source

Endogenous

Endogenous (HMDB: HMDB0061127)

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	0.36 g/L	ALOGPS
logP	2.57	ALOGPS
logP	3.04	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.27 m³·mol⁻¹	ChemAxon
Polarizability	40.74 Å³	ChemAxon
Number of Rings	5	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]+	184.267	31661259
DarkChem	[M-H]-	182.935	31661259
DeepCCS	[M-2H]-	222.331	30932474
DeepCCS	[M+Na]+	198.759	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.5	32859911
AllCCS	[M+NH4]+	194.6	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	193.3	32859911
AllCCS	[M+Na-2H]-	193.3	32859911
AllCCS	[M+HCOO]-	193.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4R-Hydroxy solifenacin	[H][C@]12CCN(CC1)CC2OC(=O)N1C[C@H](O)C2=C(C=CC=C2)[C@@H]1C1=CC=CC=C1	3818.7	Standard polar	33892256
4R-Hydroxy solifenacin	[H][C@]12CCN(CC1)CC2OC(=O)N1C[C@H](O)C2=C(C=CC=C2)[C@@H]1C1=CC=CC=C1	3021.1	Standard non polar	33892256
4R-Hydroxy solifenacin	[H][C@]12CCN(CC1)CC2OC(=O)N1C[C@H](O)C2=C(C=CC=C2)[C@@H]1C1=CC=CC=C1	3136.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4R-Hydroxy solifenacin,1TMS,isomer #1	C[Si](C)(C)O[C@H]1CN(C(=O)OC2CN3CCC2CC3)[C@@H](C2=CC=CC=C2)C2=CC=CC=C21	2935.6	Semi standard non polar	33892256
4R-Hydroxy solifenacin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CN(C(=O)OC2CN3CCC2CC3)[C@@H](C2=CC=CC=C2)C2=CC=CC=C21	3117.5	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 - 4R-Hydroxy solifenacin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ka-1941000000-e6fa123e83bf876a10ba	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4R-Hydroxy solifenacin GC-MS (1 TMS) - 70eV, Positive	splash10-03k9-3953000000-3edf0a431e5d4afea668	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4R-Hydroxy solifenacin 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 - 4R-Hydroxy solifenacin 10V, Positive-QTOF	splash10-01t9-0159000000-646fc815b1da096aa311	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R-Hydroxy solifenacin 20V, Positive-QTOF	splash10-08fr-0792000000-194bd1fc77483fa2e05c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R-Hydroxy solifenacin 40V, Positive-QTOF	splash10-05oy-6960000000-0205d3501ab5c8f7df59	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R-Hydroxy solifenacin 10V, Negative-QTOF	splash10-004i-0139000000-db7d72afa0a162156d97	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R-Hydroxy solifenacin 20V, Negative-QTOF	splash10-0zi0-0975000000-d973bad5de41860eb5f7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R-Hydroxy solifenacin 40V, Negative-QTOF	splash10-0fna-6950000000-f3e8ef3517a699ec90a5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R-Hydroxy solifenacin 10V, Negative-QTOF	splash10-0fc0-0094000000-7cc439c76e55bb9d46bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R-Hydroxy solifenacin 20V, Negative-QTOF	splash10-0fb9-0194000000-a0c923052b0405eeb8f9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R-Hydroxy solifenacin 40V, Negative-QTOF	splash10-0zfr-2490000000-2309309c5b7cc9b7b031	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R-Hydroxy solifenacin 10V, Positive-QTOF	splash10-004i-0119000000-865a7c1dade55e6e1e82	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R-Hydroxy solifenacin 20V, Positive-QTOF	splash10-01t9-0936000000-6c1e34b38e44b720df06	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4R-Hydroxy solifenacin 40V, Positive-QTOF	splash10-0btc-1911000000-9873b6e3445cd731e281	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770038

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 4R-Hydroxy solifenacin (HMDB0061127)

MOL for HMDB0061127 (4R-Hydroxy solifenacin)

3D MOL for HMDB0061127 (4R-Hydroxy solifenacin)

3D SDF for HMDB0061127 (4R-Hydroxy solifenacin)

3D-SDF for HMDB0061127 (4R-Hydroxy solifenacin)

PDB for HMDB0061127 (4R-Hydroxy solifenacin)

3D PDB for HMDB0061127 (4R-Hydroxy solifenacin)

SMILES for HMDB0061127 (4R-Hydroxy solifenacin)

INCHI for HMDB0061127 (4R-Hydroxy solifenacin)

Structure for HMDB0061127 (4R-Hydroxy solifenacin)

3D Structure for HMDB0061127 (4R-Hydroxy solifenacin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra