Jump To Section:

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 15:16:49 UTC

Update Date

2022-03-07 02:51:39 UTC

HMDB ID

HMDB0014527

Secondary Accession Numbers

HMDB14527

Metabolite Identification

Common Name

Oxyphencyclimine

Description

Oxyphencyclimine is only found in individuals that have used or taken this drug. It is an anticholinergic drug (trade name Daricon) used in treating peptic ulcers.Oxyphencyclimine binds the muscarinic acetylcholine receptor. It may block all three types of muscarinic receptors including M-1 receptors in the CNS and ganglia, M-2 receptors in the heart (vagus) and M-3 receptors at the parasympathetic NEJ system. The muscarinic acetylcholine receptors mediate various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Oxphencyclimine inhibits vagally mediated reflexes by antagonizing the action of acetylcholine. This in turn reduces the secretion of gastric acids in the stomach.

Structure

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

HMDB0014527
     RDKit          3D
Oxyphencyclimine
 53 55  0  0  0  0  0  0  0  0999 V2000
    4.7560   -1.6416   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -0.6777   -0.9272 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -0.0802    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    1.3937    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    1.7293    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.8250   -0.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -0.2605   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -1.1079   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -0.5744   -1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -0.3322   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -0.6049    0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    0.2408   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.4199   -1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.5730    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.4774   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    3.7448    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    4.1575    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    3.2849    2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    2.0119    1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -0.7680    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.4546    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -1.4635   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -2.8583    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -3.1773    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -2.0868   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826   -2.0864   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -1.1236   -2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -2.4791   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -0.5787    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -0.2277   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    1.8405   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    1.8146    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    2.7454   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    1.7335    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -2.1328   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -1.2428   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.9128   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    2.1879   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    4.4241   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    5.1650    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    3.6658    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    1.3658    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -1.0531    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.5216    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -0.5699    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -1.1296    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -1.3145   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216   -3.5371   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -2.9367    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -3.3292    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -4.1235   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.2876   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.9952   -1.3025 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7  2  1  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
M  END

383
  Mrv0541 02231214382D          

 25 27  0  0  1  0            999 V2000
    1.9058    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014527

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3

> <INCHI_KEY>
DUDKAZCAISNGQN-UHFFFAOYSA-N

> <FORMULA>
C20H28N2O3

> <MOLECULAR_WEIGHT>
344.4479

> <EXACT_MASS>
344.209992772

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.336224851100006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.624536100999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.534396942506328

> <JCHEM_PKA_STRONGEST_BASIC>
8.37240082497479

> <JCHEM_POLAR_SURFACE_AREA>
62.13

> <JCHEM_REFRACTIVITY>
97.131

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxyphencyclimine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014527
     RDKit          3D
Oxyphencyclimine
 53 55  0  0  0  0  0  0  0  0999 V2000
    4.7560   -1.6416   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -0.6777   -0.9272 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -0.0802    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    1.3937    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    1.7293    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.8250   -0.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -0.2605   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -1.1079   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -0.5744   -1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -0.3322   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -0.6049    0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    0.2408   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.4199   -1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.5730    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.4774   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    3.7448    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    4.1575    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    3.2849    2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    2.0119    1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -0.7680    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.4546    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -1.4635   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -2.8583    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -3.1773    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -2.0868   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826   -2.0864   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -1.1236   -2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -2.4791   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -0.5787    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -0.2277   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    1.8405   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    1.8146    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    2.7454   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    1.7335    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -2.1328   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -1.2428   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.9128   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    2.1879   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    4.4241   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    5.1650    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    3.6658    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    1.3658    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -1.0531    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.5216    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -0.5699    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -1.1296    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -1.3145   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216   -3.5371   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -2.9367    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -3.3292    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -4.1235   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.2876   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.9952   -1.3025 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7  2  1  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 383                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.557   0.357   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.407  -0.976   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.407   1.691   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      11.258  -2.310   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       8.948  -3.644   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.097   1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.764   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.431   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.097   0.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.764   4.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.431   4.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.097   4.977   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.097  -1.183   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.637   0.357   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.431  -1.953   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.764  -1.953   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.948  -0.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.431  -3.493   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.764  -3.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.718  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.028  -3.644   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.258  -4.977   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.097  -4.263   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.718  -4.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.028  -0.976   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2   14   17                                                       
CONECT    3   14                                                            
CONECT    4   20   21   25                                                  
CONECT    5   20   24                                                       
CONECT    6    7    8    9                                                  
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9    1    6   13   14                                             
CONECT   10    7   12                                                       
CONECT   11    8   12                                                       
CONECT   12   10   11                                                       
CONECT   13    9   15   16                                                  
CONECT   14    2    3    9                                                  
CONECT   15   13   18                                                       
CONECT   16   13   19                                                       
CONECT   17    2   20                                                       
CONECT   18   15   23                                                       
CONECT   19   16   23                                                       
CONECT   20    4    5   17                                                  
CONECT   21    4   22                                                       
CONECT   22   21   24                                                       
CONECT   23   18   19                                                       
CONECT   24    5   22                                                       
CONECT   25    4                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0014527
HETATM    1  C1  UNL     1       4.756  -1.642  -1.884  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.257  -0.678  -0.927  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.154  -0.080   0.061  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.897   1.394   0.090  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.447   1.729   0.349  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.546   0.825  -0.310  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.899  -0.260  -0.887  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.880  -1.108  -1.531  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.577  -0.574  -1.417  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.043  -0.332  -0.206  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.597  -0.605   0.842  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.445   0.241  -0.116  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.855   0.420  -1.448  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.375   1.573   0.503  1.00  0.00           C  
HETATM   15  C10 UNL     1      -0.451   2.477  -0.030  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.257   3.745   0.450  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.015   4.158   1.524  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.928   3.285   2.062  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.112   2.012   1.568  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.313  -0.768   0.502  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.756  -0.455   0.662  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.636  -1.463  -0.113  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.432  -2.858   0.371  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.946  -3.177   0.425  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.212  -2.087  -0.284  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.683  -2.086  -1.464  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.043  -1.124  -2.827  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.054  -2.479  -2.056  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.931  -0.579   1.017  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.209  -0.228  -0.262  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.284   1.841  -0.847  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.538   1.815   0.918  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.282   2.745  -0.116  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.265   1.734   1.428  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.844  -2.133  -1.106  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.083  -1.243  -2.620  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.726   0.913  -1.457  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.171   2.188  -0.886  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.488   4.424  -0.008  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.862   5.165   1.907  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.505   3.666   2.916  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.833   1.366   2.040  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.893  -1.053   1.522  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.091   0.522   0.275  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.093  -0.570   1.712  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.688  -1.130   0.126  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.513  -1.315  -1.192  1.00  0.00           H  
HETATM   48  H23 UNL     1      -4.922  -3.537  -0.356  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.902  -2.937   1.391  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.610  -3.329   1.469  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.753  -4.124  -0.116  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.122  -2.288  -0.362  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.597  -1.995  -1.302  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    7
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   33   34
CONECT    6    7    7
CONECT    7    8
CONECT    8    9   35   36
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   14   20
CONECT   13   37
CONECT   14   15   15   19
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   42
CONECT   20   21   25   43
CONECT   21   22   44   45
CONECT   22   23   46   47
CONECT   23   24   48   49
CONECT   24   25   50   51
CONECT   25   52   53
END

HMDB0014527
     RDKit          3D
Oxyphencyclimine
 53 55  0  0  0  0  0  0  0  0999 V2000
    4.7560   -1.6416   -1.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569   -0.6777   -0.9272 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538   -0.0802    0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    1.3937    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472    1.7293    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.8250   -0.3101 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -0.2605   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -1.1079   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -0.5744   -1.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433   -0.3322   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972   -0.6049    0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446    0.2408   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.4199   -1.4476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750    1.5730    0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    2.4774   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572    3.7448    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    4.1575    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    3.2849    2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    2.0119    1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -0.7680    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555   -0.4546    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -1.4635   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -2.8583    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -3.1773    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -2.0868   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826   -2.0864   -1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -1.1236   -2.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0540   -2.4791   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313   -0.5787    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -0.2277   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    1.8405   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382    1.8146    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    2.7454   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    1.7335    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -2.1328   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -1.2428   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    0.9128   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    2.1879   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    4.4241   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    5.1650    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    3.6658    2.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    1.3658    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -1.0531    1.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    0.5216    0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -0.5699    1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875   -1.1296    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -1.3145   -1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9216   -3.5371   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -2.9367    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -3.3292    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -4.1235   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -2.2876   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967   -1.9952   -1.3025 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7  2  1  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Oxiphencycliminum	HMDB
Oxyphencyclimine hydrochloride	HMDB
Oxyphencyclimine, (+-)-isomer	HMDB
Oxyphencyclimine monohydrochloride	HMDB

Chemical Formula

C₂₀H₂₈N₂O₃

Average Molecular Weight

344.4479

Monoisotopic Molecular Weight

344.209992772

IUPAC Name

(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Traditional Name

oxyphencyclimine

CAS Registry Number

125-53-1

SMILES

CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3

InChI Key

DUDKAZCAISNGQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

Monocyclic benzene moiety
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Benzenoid
Imidolactam
Tertiary alcohol
Carboxylic acid ester
Azacycle
Amidine
Carboxylic acid amidine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic alcohol
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:7868 )

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: HMDB0014527)

Source

Exogenous

Exogenous (HMDB: HMDB0014527)

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	0.057 g/L	Not Available
LogP	3.7	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	183.878	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000930

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.057 g/L	ALOGPS
logP	2.89	ALOGPS
logP	2.62	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	8.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.13 m³·mol⁻¹	ChemAxon
Polarizability	38.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.629	31661259
DarkChem	[M-H]-	178.404	31661259
DeepCCS	[M+H]+	181.214	30932474
DeepCCS	[M-H]-	178.856	30932474
DeepCCS	[M-2H]-	212.106	30932474
DeepCCS	[M+Na]+	187.333	30932474
AllCCS	[M+H]+	183.3	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	186.1	32859911
AllCCS	[M+Na]+	186.9	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	187.3	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.	2.56 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7274 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.38 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	54.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1501.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	185.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	433.5 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	473.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	484.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	996.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	414.9 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	1322.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	348.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	263.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	107.8 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	28.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxyphencyclimine	CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	3223.4	Standard polar	33892256
Oxyphencyclimine	CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	2461.9	Standard non polar	33892256
Oxyphencyclimine	CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1	2636.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxyphencyclimine,1TMS,isomer #1	CN1CCCN=C1COC(=O)C(O[Si](C)(C)C)(C1=CC=CC=C1)C1CCCCC1	2691.6	Semi standard non polar	33892256
Oxyphencyclimine,1TBDMS,isomer #1	CN1CCCN=C1COC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1CCCCC1	2892.4	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 - Oxyphencyclimine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0900000000-62b94f60aad1cc5695ee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyphencyclimine GC-MS (1 TMS) - 70eV, Positive	splash10-03di-1190000000-5a19ecbe24d87eaa2a2b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyphencyclimine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxyphencyclimine 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 - Oxyphencyclimine 10V, Positive-QTOF	splash10-0002-2539000000-9f10009b6785f6b09c62	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphencyclimine 20V, Positive-QTOF	splash10-03yj-9634000000-28e858c9837c80aa0f76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphencyclimine 40V, Positive-QTOF	splash10-0a5c-9200000000-0e1682e1ccaed7995685	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphencyclimine 10V, Negative-QTOF	splash10-052f-0937000000-10e2c4c647735b402eae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphencyclimine 20V, Negative-QTOF	splash10-004l-9544000000-f3a900d92d20c254c726	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphencyclimine 40V, Negative-QTOF	splash10-004i-9500000000-e68167172a319a617c3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphencyclimine 10V, Negative-QTOF	splash10-000f-0908000000-4c1776351673c879c048	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphencyclimine 20V, Negative-QTOF	splash10-000i-0912000000-6de8c9ff18a495633e73	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphencyclimine 40V, Negative-QTOF	splash10-0079-0910000000-541fbf8ab350d434ae88	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphencyclimine 10V, Positive-QTOF	splash10-0002-0009000000-934dd5cc037389487cbd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphencyclimine 20V, Positive-QTOF	splash10-0002-2938000000-509796f4416f067f23c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxyphencyclimine 40V, Positive-QTOF	splash10-001j-9310000000-366f1fc7f3dcd6c0f675	2021-09-24	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 DB00383	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00383	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00383

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4481

KEGG Compound ID

C07851

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxyphencyclimine

METLIN ID

Not Available

PubChem Compound

4642

PDB ID

Not Available

ChEBI ID

518489

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. Muscarinic acetylcholine receptor M3

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:: CHRM3
Uniprot ID:: P20309
Molecular weight:: 66127.4

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 ]
Waelbroeck M, Camus J, Tastenoy M, Mutschler E, Strohmann C, Tacke R, Schjelderup L, Aasen A, Lambrecht G, Christophe J: Stereoselective interaction of procyclidine, hexahydro-difenidol, hexbutinol and oxyphencyclimine, and of related antagonists, with four muscarinic receptors. Eur J Pharmacol. 1992 Sep 1;227(1):33-42. [PubMed:1426023 ]
Schjelderup L, Kozlowski MR, Weissman A, Aasen AJ: Antimuscarinic effects of (R)- and (S)- oxyphencyclimine hydrochloride. Pharm Res. 1988 Apr;5(4):236-7. [PubMed:3247303 ]

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 ]
Waelbroeck M, Camus J, Tastenoy M, Mutschler E, Strohmann C, Tacke R, Schjelderup L, Aasen A, Lambrecht G, Christophe J: Stereoselective interaction of procyclidine, hexahydro-difenidol, hexbutinol and oxyphencyclimine, and of related antagonists, with four muscarinic receptors. Eur J Pharmacol. 1992 Sep 1;227(1):33-42. [PubMed:1426023 ]
Schjelderup L, Kozlowski MR, Weissman A, Aasen AJ: Antimuscarinic effects of (R)- and (S)- oxyphencyclimine hydrochloride. Pharm Res. 1988 Apr;5(4):236-7. [PubMed:3247303 ]

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

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 ]
Waelbroeck M, Camus J, Tastenoy M, Mutschler E, Strohmann C, Tacke R, Schjelderup L, Aasen A, Lambrecht G, Christophe J: Stereoselective interaction of procyclidine, hexahydro-difenidol, hexbutinol and oxyphencyclimine, and of related antagonists, with four muscarinic receptors. Eur J Pharmacol. 1992 Sep 1;227(1):33-42. [PubMed:1426023 ]
Schjelderup L, Kozlowski MR, Weissman A, Aasen AJ: Antimuscarinic effects of (R)- and (S)- oxyphencyclimine hydrochloride. Pharm Res. 1988 Apr;5(4):236-7. [PubMed:3247303 ]

Showing metabocard for Oxyphencyclimine (HMDB0014527)

MOL for HMDB0014527 (Oxyphencyclimine)

3D MOL for HMDB0014527 (Oxyphencyclimine)

3D SDF for HMDB0014527 (Oxyphencyclimine)

3D-SDF for HMDB0014527 (Oxyphencyclimine)

PDB for HMDB0014527 (Oxyphencyclimine)

3D PDB for HMDB0014527 (Oxyphencyclimine)

SMILES for HMDB0014527 (Oxyphencyclimine)

INCHI for HMDB0014527 (Oxyphencyclimine)

Structure for HMDB0014527 (Oxyphencyclimine)

3D Structure for HMDB0014527 (Oxyphencyclimine)

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

References