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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 02:51:52 UTC

HMDB ID

HMDB0015114

Secondary Accession Numbers

HMDB15114

Metabolite Identification

Common Name

Cyclopentolate

Description

Cyclopentolate, also known as bell pentolate or cyclogyl, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Cyclopentolate is a drug which is used mainly to produce mydriasis and cycloplegia for diagnostic purposes. Cyclopentolate is a very strong basic compound (based on its pKa). It acts more quickly than atropine and has a shorter duration of action. A tertiary amine antimuscarinic with actions similar to atropine, it is used as its hydrochloride salt to produce mydriasis (excessive dilation of the pupil) and cycloplegia (paralysis of the ciliary muscle of the eye) for opthalmic diagnostic procedures. A carboxylic ester resulting from the formal condensation of (1-hydroxycyclopentyl)(phenyl)acetic acid with N,N-dimethylethanolamine.

Structure

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

HMDB0015114
     RDKit          3D
Cyclopentolate
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.1311   -0.4807   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    0.5257   -0.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    0.8171    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    0.0873   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    0.0566   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -0.3502   -1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.3725   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    1.4048   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -0.0109   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.3487    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -2.3666   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -3.6041    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -3.8734    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.8339    1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -1.5871    1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    1.0668    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    1.2369    1.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.8459    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    1.7657   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    2.9595   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    2.3567   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.4241   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -0.6853   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -0.2383   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769    1.9166    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    0.5118    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    0.2587    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -0.8919    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    0.8301    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -0.5612   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    1.1045   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.0519   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -2.2063   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -4.4143   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -4.8609    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   -2.9442    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -0.7629    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    0.7459    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    1.2430    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667   -0.1765    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    1.9765   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.2405   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    3.6451   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    3.4959    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    3.0453    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    2.1637   -1.4839 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 10  1  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
M  END

979
  Mrv0541 02231215092D          

 21 22  0  0  1  0            999 V2000
    6.0383    1.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015114

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3

> <INCHI_KEY>
SKYSRIRYMSLOIN-UHFFFAOYSA-N

> <FORMULA>
C17H25NO3

> <MOLECULAR_WEIGHT>
291.3853

> <EXACT_MASS>
291.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.505860790618726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.316218385666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186929918180127

> <JCHEM_PKA_STRONGEST_BASIC>
8.418048758319856

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
82.8058

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyclopentolate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015114
     RDKit          3D
Cyclopentolate
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.1311   -0.4807   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    0.5257   -0.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    0.8171    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    0.0873   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    0.0566   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -0.3502   -1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.3725   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    1.4048   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -0.0109   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.3487    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -2.3666   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -3.6041    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -3.8734    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.8339    1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -1.5871    1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    1.0668    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    1.2369    1.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.8459    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    1.7657   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    2.9595   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    2.3567   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.4241   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -0.6853   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -0.2383   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769    1.9166    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    0.5118    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    0.2587    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -0.8919    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    0.8301    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -0.5612   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    1.1045   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.0519   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -2.2063   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -4.4143   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -4.8609    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   -2.9442    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -0.7629    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    0.7459    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    1.2430    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667   -0.1765    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    1.9765   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.2405   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    3.6451   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    3.4959    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    3.0453    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    2.1637   -1.4839 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 10  1  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 979                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      11.271   2.743   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.415   0.943   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.748   3.253   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       4.414   1.713   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      12.416   1.713   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.447   2.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.186   0.379   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.853   2.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.692   0.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.082   0.943   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.082  -0.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.748   1.713   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.416  -1.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.748  -1.367   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.081   1.713   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.416  -2.907   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.748  -2.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.082  -3.677   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.748   0.943   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414   3.253   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.080   0.943   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2   12   15                                                       
CONECT    3   12                                                            
CONECT    4   19   20   21                                                  
CONECT    5    1    6    7   10                                             
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
CONECT   10    5   11   12                                                  
CONECT   11   10   13   14                                                  
CONECT   12    2    3   10                                                  
CONECT   13   11   16                                                       
CONECT   14   11   17                                                       
CONECT   15    2   19                                                       
CONECT   16   13   18                                                       
CONECT   17   14   18                                                       
CONECT   18   16   17                                                       
CONECT   19    4   15                                                       
CONECT   20    4                                                            
CONECT   21    4                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0015114
HETATM    1  C1  UNL     1       5.131  -0.481  -1.222  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.421   0.526  -0.457  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.157   0.817   0.733  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.048   0.087  -0.187  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.283   0.057  -1.481  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.947  -0.350  -1.364  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.059   0.372  -0.605  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.491   1.405  -0.028  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.369  -0.011  -0.441  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.418  -1.349   0.202  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.096  -2.367  -0.425  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.132  -3.604   0.183  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.523  -3.873   1.390  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.850  -2.834   1.995  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.800  -1.587   1.407  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.053   1.067   0.345  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.480   1.237   1.607  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.531   0.846   0.499  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.163   1.766  -0.557  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.261   2.960  -0.462  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.882   2.357  -0.419  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.553  -1.424  -1.121  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.142  -0.685  -0.816  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.206  -0.238  -2.291  1.00  0.00           H  
HETATM   25  H4  UNL     1       5.377   1.917   0.840  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.590   0.512   1.625  1.00  0.00           H  
HETATM   27  H6  UNL     1       6.121   0.259   0.747  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.077  -0.892   0.321  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.644   0.830   0.512  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.863  -0.561  -2.197  1.00  0.00           H  
HETATM   31  H10 UNL     1       2.355   1.105  -1.899  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.860  -0.052  -1.446  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.604  -2.206  -1.394  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.676  -4.414  -0.321  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.563  -4.861   1.856  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.339  -2.944   2.945  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.254  -0.763   1.907  1.00  0.00           H  
HETATM   38  H17 UNL     1      -2.081   0.746   2.254  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.872   1.243   1.476  1.00  0.00           H  
HETATM   40  H19 UNL     1      -3.867  -0.176   0.368  1.00  0.00           H  
HETATM   41  H20 UNL     1      -5.206   1.976  -0.309  1.00  0.00           H  
HETATM   42  H21 UNL     1      -4.032   1.240  -1.518  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.355   3.645  -1.339  1.00  0.00           H  
HETATM   44  H23 UNL     1      -3.483   3.496   0.496  1.00  0.00           H  
HETATM   45  H24 UNL     1      -1.153   3.045   0.074  1.00  0.00           H  
HETATM   46  H25 UNL     1      -1.563   2.164  -1.484  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4
CONECT    3   25   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   16   32
CONECT   10   11   11   15
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   14   35
CONECT   14   15   15   36
CONECT   15   37
CONECT   16   17   18   21
CONECT   17   38
CONECT   18   19   39   40
CONECT   19   20   41   42
CONECT   20   21   43   44
CONECT   21   45   46
END

HMDB0015114
     RDKit          3D
Cyclopentolate
 46 47  0  0  0  0  0  0  0  0999 V2000
    5.1311   -0.4807   -1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207    0.5257   -0.4568 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1575    0.8171    0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    0.0873   -0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    0.0566   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -0.3502   -1.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    0.3725   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    1.4048   -0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -0.0109   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -1.3487    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -2.3666   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -3.6041    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -3.8734    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -2.8339    1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996   -1.5871    1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    1.0668    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4803    1.2369    1.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    0.8459    0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    1.7657   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    2.9595   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    2.3567   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5525   -1.4241   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419   -0.6853   -0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -0.2383   -2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769    1.9166    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    0.5118    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    0.2587    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0767   -0.8919    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    0.8301    0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633   -0.5612   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    1.1045   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.0519   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -2.2063   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755   -4.4143   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -4.8609    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   -2.9442    2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -0.7629    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    0.7459    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    1.2430    1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667   -0.1765    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2064    1.9765   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    1.2405   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    3.6451   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834    3.4959    0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1526    3.0453    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    2.1637   -1.4839 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  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 15 10  1  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-Cyclopentolate	ChEBI
1-Hydroxy-alpha-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester	ChEBI
2-(Dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetate	ChEBI
2-(Dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate	ChEBI
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoic acid beta-(dimethylamino)ethyl ester	ChEBI
alpha-(1-Hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester	ChEBI
beta-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate	ChEBI
beta-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate	ChEBI
Ciclopentolato	ChEBI
Cyclopentolatum	ChEBI
Bell pentolate	Kegg
(+-)-Cyclopentolic acid	Generator
1-Hydroxy-a-phenylcyclopentaneacetate 2-(dimethylamino)ethyl ester	Generator
1-Hydroxy-a-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester	Generator
1-Hydroxy-alpha-phenylcyclopentaneacetate 2-(dimethylamino)ethyl ester	Generator
1-Hydroxy-α-phenylcyclopentaneacetate 2-(dimethylamino)ethyl ester	Generator
1-Hydroxy-α-phenylcyclopentaneacetic acid 2-(dimethylamino)ethyl ester	Generator
2-(Dimethylamino)ethyl 1-hydroxy-a-phenylcyclopentaneacetate	Generator
2-(Dimethylamino)ethyl 1-hydroxy-a-phenylcyclopentaneacetic acid	Generator
2-(Dimethylamino)ethyl 1-hydroxy-alpha-phenylcyclopentaneacetic acid	Generator
2-(Dimethylamino)ethyl 1-hydroxy-α-phenylcyclopentaneacetate	Generator
2-(Dimethylamino)ethyl 1-hydroxy-α-phenylcyclopentaneacetic acid	Generator
2-(Dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetic acid	Generator
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoate b-(dimethylamino)ethyl ester	Generator
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoate beta-(dimethylamino)ethyl ester	Generator
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoate β-(dimethylamino)ethyl ester	Generator
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoic acid b-(dimethylamino)ethyl ester	Generator
2-Phenyl-2-(1-hydroxycyclopentyl)ethanoic acid β-(dimethylamino)ethyl ester	Generator
a-(1-Hydroxycyclopentyl)benzeneacetate 2-(dimethylamino)ethyl ester	Generator
a-(1-Hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester	Generator
alpha-(1-Hydroxycyclopentyl)benzeneacetate 2-(dimethylamino)ethyl ester	Generator
Α-(1-hydroxycyclopentyl)benzeneacetate 2-(dimethylamino)ethyl ester	Generator
Α-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester	Generator
b-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate	Generator
b-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetic acid	Generator
beta-(Dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetic acid	Generator
Β-(dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetate	Generator
Β-(dimethylamino)ethyl (1-hydroxycyclopentyl)phenylacetic acid	Generator
b-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate	Generator
b-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetic acid	Generator
beta-Dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetic acid	Generator
Β-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate	Generator
Β-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetic acid	Generator
Bell pentolic acid	Generator
Cyclopentolic acid	Generator
Cyclopentoiate	HMDB
Cyclopentylate	HMDB
Diopentolate	HMDB
Cyclogyl	HMDB

Chemical Formula

C₁₇H₂₅NO₃

Average Molecular Weight

291.3853

Monoisotopic Molecular Weight

291.183443671

IUPAC Name

2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate

Traditional Name

cyclopentolate

CAS Registry Number

512-15-2

SMILES

CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1

InChI Identifier

InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3

InChI Key

SKYSRIRYMSLOIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Cyclopentanol
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:4024 )
tertiary amino compound (CHEBI:4024 )
carboxylic ester (CHEBI:4024 )

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

Cytoplasm (HMDB: HMDB0015114)
Membrane (HMDB: HMDB0015114)

Source

Exogenous

Exogenous (HMDB: HMDB0015114)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	139 °C (hydrochloride salt)	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.5 g/L	Not Available
LogP	2.4	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	169.023	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000793

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.5 g/L	ALOGPS
logP	2.09	ALOGPS
logP	2.32	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	8.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	82.81 m³·mol⁻¹	ChemAxon
Polarizability	32.51 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]+	167.996	31661259
DarkChem	[M-H]-	167.188	31661259
DeepCCS	[M+H]+	167.546	30932474
DeepCCS	[M-H]-	165.188	30932474
DeepCCS	[M-2H]-	198.164	30932474
DeepCCS	[M+Na]+	173.639	30932474
AllCCS	[M+H]+	169.7	32859911
AllCCS	[M+H-H2O]+	166.4	32859911
AllCCS	[M+NH4]+	172.8	32859911
AllCCS	[M+Na]+	173.6	32859911
AllCCS	[M-H]-	174.2	32859911
AllCCS	[M+Na-2H]-	174.6	32859911
AllCCS	[M+HCOO]-	175.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.54 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2093 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.39 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	123.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1061.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	199.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	99.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	329.5 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	368.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	740.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	796.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	207.4 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	1018.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	284.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	487.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	332.9 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	111.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclopentolate	CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1	2592.6	Standard polar	33892256
Cyclopentolate	CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1	1950.4	Standard non polar	33892256
Cyclopentolate	CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1	2036.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyclopentolate,1TMS,isomer #1	CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O[Si](C)(C)C)CCCC1	2166.4	Semi standard non polar	33892256
Cyclopentolate,1TBDMS,isomer #1	CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O[Si](C)(C)C(C)(C)C)CCCC1	2399.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Cyclopentolate EI-B (Non-derivatized)	splash10-0a4i-9000000000-0f0d4362f3985858a9e0	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Cyclopentolate EI-B (Non-derivatized)	splash10-0a4i-9000000000-0f0d4362f3985858a9e0	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentolate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9310000000-1b840cdae4d0a8b51c1c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentolate GC-MS (1 TMS) - 70eV, Positive	splash10-0a4j-9160000000-9def24a4ea67412da486	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyclopentolate 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 - Cyclopentolate 10V, Positive-QTOF	splash10-00dl-5290000000-7db0b218f03ba755d12c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentolate 20V, Positive-QTOF	splash10-00di-9240000000-de729816cbf8bd6c1f4c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentolate 40V, Positive-QTOF	splash10-00rl-9200000000-f9603efdb4791c613d6a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentolate 10V, Negative-QTOF	splash10-0006-2190000000-a63273dff0bd060cba13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentolate 20V, Negative-QTOF	splash10-0aor-7980000000-2381615fef81f1f71dd9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentolate 40V, Negative-QTOF	splash10-004r-9200000000-4ae6271cc9d0bc0f9449	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentolate 10V, Positive-QTOF	splash10-0006-0090000000-586236b5df6bd5b89376	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentolate 20V, Positive-QTOF	splash10-00di-9870000000-c8300495640521c4c24a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentolate 40V, Positive-QTOF	splash10-05fu-9510000000-282f90927a86ab03806e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentolate 10V, Negative-QTOF	splash10-002f-2690000000-8f965caa4a5020612863	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentolate 20V, Negative-QTOF	splash10-00bc-4920000000-2d0e7b93bf17b10c75c8	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclopentolate 40V, Negative-QTOF	splash10-0005-9310000000-e6335b8c4b16ebf862af	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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 DB00979	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00979	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00979

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2802

KEGG Compound ID

C06932

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyclopentolate

METLIN ID

Not Available

PubChem Compound

2905

PDB ID

Not Available

ChEBI ID

4024

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

MedlinePlus [Link]

Enzymes

Enzyme Details

1. Cholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:: BCHE
Uniprot ID:: P06276
Molecular weight:: 68417.575

References

Demayo AP, Reidenberg MM: Grand mal seizure in a child 30 minutes after Cyclogyl (cyclopentolate hydrochloride) and 10% Neo-Synephrine (phenylephrine hydrochloride) eye drops were instilled. Pediatrics. 2004 May;113(5):e499-500. [PubMed:15121994 ]

Enzyme Details

2. Muscarinic acetylcholine receptor M1

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is Pi turnover
Gene Name:: CHRM1
Uniprot ID:: P11229
Molecular weight:: 51420.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Showing metabocard for Cyclopentolate (HMDB0015114)

MOL for HMDB0015114 (Cyclopentolate)

3D MOL for HMDB0015114 (Cyclopentolate)

3D SDF for HMDB0015114 (Cyclopentolate)

3D-SDF for HMDB0015114 (Cyclopentolate)

PDB for HMDB0015114 (Cyclopentolate)

3D PDB for HMDB0015114 (Cyclopentolate)

SMILES for HMDB0015114 (Cyclopentolate)

INCHI for HMDB0015114 (Cyclopentolate)

Structure for HMDB0015114 (Cyclopentolate)

3D Structure for HMDB0015114 (Cyclopentolate)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References