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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:48 UTC

HMDB ID

HMDB0014942

Secondary Accession Numbers

HMDB14942

Metabolite Identification

Common Name

Dicyclomine

Description

Dicyclomine is only found in individuals that have used or taken this drug. It is a muscarinic antagonist used as an antispasmodic and in urinary incontinence. It has little effect on glandular secretion or the cardiovascular system. It does have some local anesthetic properties and is used in gastrointestinal, biliary, and urinary tract spasms. [PubChem]Action is achieved via a dual mechanism: (1) a specific anticholinergic effect (antimuscarinic) at the acetylcholine-receptor sites and (2) a direct effect upon smooth muscle (musculotropic).

Structure

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

HMDB0014942
     RDKit          3D
Dicyclomine
 57 58  0  0  0  0  0  0  0  0999 V2000
    4.8382   -1.8550    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.4073    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    0.1741   -0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    1.5074   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    2.5674    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -0.2406   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    0.1783    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -0.2391    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    0.0676   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.7907   -1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.4656   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.1477    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -0.3036    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    0.1903    2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    1.6946    2.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    2.2745    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    1.6535    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -0.0503   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.9326   -2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -2.4035   -2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -2.5861   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.9501   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -2.4847   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -2.1325    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -2.1106    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -0.3118    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    0.1239    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    1.5267   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    1.7969   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    3.3717    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    2.2188    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    3.0994   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.0966   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.3624   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    1.2952    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -0.2358    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -0.1904    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678    0.0704    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -1.4080    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -0.2556    2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -0.1442    3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059    2.0235    2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    2.1270    3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    3.3543    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    2.1117    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    2.0461   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    2.0501    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    0.9610   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    0.0442   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -0.7043   -3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -0.6992   -3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -2.9457   -3.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -2.8472   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   -2.0572   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -3.6412   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -2.2853    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -2.3140   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 11  1  0
 17 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
M  END

804
  Mrv0541 02231215012D          

 22 23  0  0  0  0            999 V2000
    4.5376   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    0.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071   -0.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639    0.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1824   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896   -2.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144   -0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014942

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3

> <INCHI_KEY>
CURUTKGFNZGFSE-UHFFFAOYSA-N

> <FORMULA>
C19H35NO2

> <MOLECULAR_WEIGHT>
309.4867

> <EXACT_MASS>
309.266779369

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.38527172658855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
4.925893146666668

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.962051964023164

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
91.78269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bentyl

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014942
     RDKit          3D
Dicyclomine
 57 58  0  0  0  0  0  0  0  0999 V2000
    4.8382   -1.8550    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.4073    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    0.1741   -0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    1.5074   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    2.5674    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -0.2406   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    0.1783    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -0.2391    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    0.0676   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.7907   -1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.4656   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.1477    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -0.3036    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    0.1903    2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    1.6946    2.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    2.2745    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    1.6535    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -0.0503   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.9326   -2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -2.4035   -2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -2.5861   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.9501   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -2.4847   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -2.1325    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -2.1106    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -0.3118    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    0.1239    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    1.5267   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    1.7969   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    3.3717    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    2.2188    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    3.0994   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.0966   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.3624   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    1.2952    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -0.2358    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -0.1904    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678    0.0704    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -1.4080    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -0.2556    2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -0.1442    3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059    2.0235    2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    2.1270    3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    3.3543    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    2.1117    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    2.0461   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    2.0501    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    0.9610   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    0.0442   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -0.7043   -3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -0.6992   -3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -2.9457   -3.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -2.8472   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   -2.0572   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -3.6412   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -2.2853    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -2.3140   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 11  1  0
 17 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 804                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.470  -0.461   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      10.277   1.056   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       5.390   2.207   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      10.780  -1.794   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.960  -0.804   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.447  -2.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.114  -2.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.693   0.712   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.407  -1.331   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.447  -4.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.114  -4.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.872   1.702   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.587  -0.341   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.780  -4.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.319   1.175   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.010  -0.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.700   0.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.160   0.873   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.850   2.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.160   3.541   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.080   3.541   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.390   4.874   0.000  0.00  0.00           C+0
CONECT    1   16   17                                                       
CONECT    2   16                                                            
CONECT    3   18   19   20                                                  
CONECT    4    5    6    7   16                                             
CONECT    5    4    8    9                                                  
CONECT    6    4   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   14                                                       
CONECT   12    8   15                                                       
CONECT   13    9   15                                                       
CONECT   14   10   11                                                       
CONECT   15   12   13                                                       
CONECT   16    1    2    4                                                  
CONECT   17    1   18                                                       
CONECT   18    3   17                                                       
CONECT   19    3   21                                                       
CONECT   20    3   22                                                       
CONECT   21   19                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0014942
HETATM    1  C1  UNL     1       4.838  -1.855   0.809  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.116  -0.407   0.534  1.00  0.00           C  
HETATM    3  N1  UNL     1       4.327   0.174  -0.481  1.00  0.00           N  
HETATM    4  C3  UNL     1       4.642   1.507  -0.836  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.382   2.567   0.178  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.983  -0.241  -0.579  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.100   0.178   0.557  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.772  -0.239   0.470  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.124   0.068  -0.531  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.287   0.791  -1.466  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.526  -0.466  -0.457  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.144   0.148   0.778  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.539  -0.304   1.049  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.905   0.190   2.452  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.951   1.695   2.472  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.443   2.275   1.172  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.147   1.654   0.721  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.213  -0.050  -1.725  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.913  -0.933  -2.901  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.041  -2.403  -2.615  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.519  -2.586  -1.169  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.451  -1.950  -0.311  1.00  0.00           C  
HETATM   23  H1  UNL     1       5.292  -2.485  -0.013  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.795  -2.133   0.944  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.400  -2.111   1.749  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.212  -0.312   0.372  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.866   0.124   1.506  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.770   1.527  -1.007  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.230   1.797  -1.814  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.181   3.372   0.097  1.00  0.00           H  
HETATM   31  H9  UNL     1       4.287   2.219   1.213  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.449   3.099  -0.098  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.539   0.097  -1.564  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.954  -1.362  -0.679  1.00  0.00           H  
HETATM   35  H13 UNL     1       2.171   1.295   0.702  1.00  0.00           H  
HETATM   36  H14 UNL     1       2.519  -0.236   1.502  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.512  -0.190   1.644  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.268   0.070   0.327  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.638  -1.408   1.126  1.00  0.00           H  
HETATM   40  H18 UNL     1      -4.893  -0.256   2.685  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.111  -0.144   3.155  1.00  0.00           H  
HETATM   42  H20 UNL     1      -5.006   2.023   2.584  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.386   2.127   3.322  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.269   3.354   1.328  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.257   2.112   0.411  1.00  0.00           H  
HETATM   46  H24 UNL     1      -1.959   2.046  -0.307  1.00  0.00           H  
HETATM   47  H25 UNL     1      -1.338   2.050   1.365  1.00  0.00           H  
HETATM   48  H26 UNL     1      -1.793   0.961  -2.009  1.00  0.00           H  
HETATM   49  H27 UNL     1      -3.293   0.044  -1.592  1.00  0.00           H  
HETATM   50  H28 UNL     1      -0.924  -0.704  -3.367  1.00  0.00           H  
HETATM   51  H29 UNL     1      -2.677  -0.699  -3.680  1.00  0.00           H  
HETATM   52  H30 UNL     1      -2.698  -2.946  -3.316  1.00  0.00           H  
HETATM   53  H31 UNL     1      -1.028  -2.847  -2.657  1.00  0.00           H  
HETATM   54  H32 UNL     1      -3.495  -2.057  -1.143  1.00  0.00           H  
HETATM   55  H33 UNL     1      -2.693  -3.641  -0.957  1.00  0.00           H  
HETATM   56  H34 UNL     1      -1.484  -2.285   0.746  1.00  0.00           H  
HETATM   57  H35 UNL     1      -0.472  -2.314  -0.697  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4    6
CONECT    4    5   28   29
CONECT    5   30   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   18   22
CONECT   12   13   17   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   46   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   56   57
END

HMDB0014942
     RDKit          3D
Dicyclomine
 57 58  0  0  0  0  0  0  0  0999 V2000
    4.8382   -1.8550    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1160   -0.4073    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    0.1741   -0.4815 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6422    1.5074   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    2.5674    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -0.2406   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    0.1783    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -0.2391    0.4700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    0.0676   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.7907   -1.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -0.4656   -0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.1477    0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -0.3036    1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    0.1903    2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    1.6946    2.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4432    2.2745    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473    1.6535    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -0.0503   -1.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133   -0.9326   -2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -2.4035   -2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -2.5861   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -1.9501   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -2.4847   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946   -2.1325    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -2.1106    1.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -0.3118    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    0.1239    1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    1.5267   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301    1.7969   -1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    3.3717    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    2.2188    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493    3.0994   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.0966   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -1.3624   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    1.2952    0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -0.2358    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -0.1904    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678    0.0704    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -1.4080    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -0.2556    2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -0.1442    3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0059    2.0235    2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    2.1270    3.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    3.3543    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    2.1117    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593    2.0461   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    2.0501    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    0.9610   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    0.0442   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -0.7043   -3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769   -0.6992   -3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -2.9457   -3.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -2.8472   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4945   -2.0572   -1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6927   -3.6412   -0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844   -2.2853    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -2.3140   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 11  1  0
 17 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(Diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylate	ChEBI
Bicyclohexyl-1-carboxylic acid 2-diethylamino-ethyl ester	ChEBI
Dicicloverina	ChEBI
Dicycloverin	ChEBI
Dicycloverine	ChEBI
Dicycloverinum	ChEBI
Dicymine	Kegg
2-(Diethylamino)ethyl 1-cyclohexylcyclohexanecarboxylic acid	Generator
Bicyclohexyl-1-carboxylate 2-diethylamino-ethyl ester	Generator
Atlantis brand OF dicyclomine hydrochloride	HMDB
Di cyclonex	HMDB
Di spaz	HMDB
Di-cyclonex	HMDB
Diclomin	HMDB
Dicyclomine hydrochloride	HMDB
Bentyl	HMDB
Bentylol	HMDB
Di-spaz	HMDB
Dibent	HMDB
Hauck brand OF dicyclomine hydrochloride	HMDB
Hydrochloride, dicyclomine	HMDB
Pasadena brand OF dicyclomine hydrochloride	HMDB
Aventis brand OF dicyclomine hydrochloride	HMDB
Florizel brand OF dicyclomine hydrochloride	HMDB
Hoechst brand OF dicyclomine hydrochloride	HMDB
Lomine	HMDB
Merbentyl	HMDB
Ortega brand OF dicyclomine hydrochloride	HMDB
Riva brand OF dicyclomine hydrochloride	HMDB
Spascol	HMDB
Vangard brand OF dicyclomine hydrochloride	HMDB
Vortech brand OF dicyclomine hydrochloride	HMDB
Aventis behring brand OF dicyclomine hydrochloride	HMDB
OR tyl	HMDB
OR-tyl	HMDB
Sigma brand OF dicyclomine hydrochloride	HMDB

Chemical Formula

C₁₉H₃₅NO₂

Average Molecular Weight

309.4867

Monoisotopic Molecular Weight

309.266779369

IUPAC Name

2-(diethylamino)ethyl 1-cyclohexylcyclohexane-1-carboxylate

Traditional Name

bentyl

CAS Registry Number

77-19-0

SMILES

CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1

InChI Identifier

InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3

InChI Key

CURUTKGFNZGFSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

tertiary amine (CHEBI:4514 )
carboxylic ester (CHEBI:4514 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014942)

Source

Exogenous

Exogenous (HMDB: HMDB0014942)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0033 g/L	Not Available
LogP	5.5	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	179.123	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001287

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0033 g/L	ALOGPS
logP	5.82	ALOGPS
logP	4.93	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.78 m³·mol⁻¹	ChemAxon
Polarizability	37.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.264	31661259
DarkChem	[M-H]-	168.343	31661259
DeepCCS	[M+H]+	177.379	30932474
DeepCCS	[M-H]-	175.021	30932474
DeepCCS	[M-2H]-	208.133	30932474
DeepCCS	[M+Na]+	183.472	30932474
AllCCS	[M+H]+	178.3	32859911
AllCCS	[M+H-H2O]+	175.4	32859911
AllCCS	[M+NH4]+	180.9	32859911
AllCCS	[M+Na]+	181.7	32859911
AllCCS	[M-H]-	179.9	32859911
AllCCS	[M+Na-2H]-	180.8	32859911
AllCCS	[M+HCOO]-	181.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.47 minutes	32390414
Predicted by Siyang on May 30, 2022	12.4816 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.88 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	46.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2062.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	197.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	372.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	494.4 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	580.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	337.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1227.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	427.7 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	1286.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	388.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	269.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	179.2 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	15.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dicyclomine	CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1	2474.8	Standard polar	33892256
Dicyclomine	CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1	2137.2	Standard non polar	33892256
Dicyclomine	CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1	2157.9	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 - Dicyclomine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n0-9310000000-5c2288f0a906568b62f8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dicyclomine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclomine LC-ESI-qTof , Positive-QTOF	splash10-03di-0109000000-67a7b4058325a5b3b7b5	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Dicyclomine , positive-QTOF	splash10-03di-0109000000-67a7b4058325a5b3b7b5	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 10V, Positive-QTOF	splash10-0ik9-2927000000-d964d2634a4237e50ae2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 20V, Positive-QTOF	splash10-0udi-4921000000-656082e53fe18900baf7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 40V, Positive-QTOF	splash10-0udl-9610000000-44f8f338bbb129765237	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 10V, Negative-QTOF	splash10-0a4i-3349000000-be955b3e233bfdfb7dd1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 20V, Negative-QTOF	splash10-0a4i-6955000000-ffd091e5dc7db72c0499	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 40V, Negative-QTOF	splash10-00si-9510000000-917072813308870a80db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 10V, Positive-QTOF	splash10-03di-0009000000-f12ce219dd71dbe07365	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 20V, Positive-QTOF	splash10-03yi-7927000000-b4463d53448be3397da4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 40V, Positive-QTOF	splash10-001i-9500000000-4ac1bf2578d6bdc29b33	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 10V, Negative-QTOF	splash10-0a4i-0196000000-f14b98485885ad0ed6af	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 20V, Negative-QTOF	splash10-0a4i-0090000000-a3ed7511586051eaaff7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dicyclomine 40V, Negative-QTOF	splash10-0cfr-1920000000-054220e523266e73b6fd	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00804	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00804	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00804

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2934

KEGG Compound ID

C06951

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dicyclomine

METLIN ID

Not Available

PubChem Compound

3042

PDB ID

Not Available

ChEBI ID

4514

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Cytochrome P450 1A1

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP1A1
Uniprot ID:: P04798
Molecular weight:: 58164.815

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Muscarinic acetylcholine receptor M1

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

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Jin CH, Shin EJ, Park JB, Jang CG, Li Z, Kim MS, Koo KH, Yoon HJ, Park SJ, Choi WC, Yamada K, Nabeshima T, Kim HC: Fustin flavonoid attenuates beta-amyloid (1-42)-induced learning impairment. J Neurosci Res. 2009 Dec;87(16):3658-70. doi: 10.1002/jnr.22159. [PubMed:19533734 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Enzyme Details

3. Muscarinic acetylcholine receptor M2

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 adenylate cyclase inhibition
Gene Name:: CHRM2
Uniprot ID:: P08172
Molecular weight:: 51714.6

References

Pavia J, Munoz M, Jimenez E, Martos F, Gonzalez-Correa JA, De la Cruz JP, Garcia V, Sanchez de la Cuesta F: Pharmacological characterization and distribution of muscarinic receptors in human placental syncytiotrophoblast brush-border and basal plasma membranes. Eur J Pharmacol. 1997 Feb 12;320(2-3):209-14. [PubMed:9059856 ]

Showing metabocard for Dicyclomine (HMDB0014942)

MOL for HMDB0014942 (Dicyclomine)

3D MOL for HMDB0014942 (Dicyclomine)

3D SDF for HMDB0014942 (Dicyclomine)

3D-SDF for HMDB0014942 (Dicyclomine)

PDB for HMDB0014942 (Dicyclomine)

3D PDB for HMDB0014942 (Dicyclomine)

SMILES for HMDB0014942 (Dicyclomine)

INCHI for HMDB0014942 (Dicyclomine)

Structure for HMDB0014942 (Dicyclomine)

3D Structure for HMDB0014942 (Dicyclomine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References