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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:51 UTC

HMDB ID

HMDB0015075

Secondary Accession Numbers

HMDB15075

Metabolite Identification

Common Name

Methantheline

Description

Methantheline, also known as banthine or vagantin, belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Methantheline is a drug which is used for the treatment of peptic ulcer disease, irritable bowel syndrome, pancreatitis, gastritis, biliary dyskinesia, pylorosplasm, and reflex neurogenic bladder in children. Based on a literature review a significant number of articles have been published on Methantheline.

Structure

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

HMDB0015075
     RDKit          3D
Methantheline
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.0799   -1.3354   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    0.0869   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    0.9255    0.2178 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3216    2.2876   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    0.9564    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    1.0709    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    0.5239    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    0.0753   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -0.2772    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.7347   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.8398   -1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.1194    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -1.5856   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -2.6389   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -3.1129   -2.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173   -2.5008   -2.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -1.4570   -2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580   -0.9712   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.0818   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    0.5865    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    1.6389    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    2.1503    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    1.5704    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.5303    1.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.0015    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -1.5393    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -2.0683   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -1.6040   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    0.5512   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    0.1122   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    2.9661    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918    2.6093   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    2.2133   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    0.1164    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    1.8841    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    2.1201    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.3848    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    0.8524    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -0.2058    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    1.4321    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.7991   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    0.8905   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.9794    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -3.1368   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -3.9378   -3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565   -2.8732   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4401   -0.9757   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801    2.0850    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    2.9663    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    1.9539    3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    0.0716    2.1134 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
  3  5  1  0
  5  6  1  0
  3  7  1  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
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 12  1  0
 18 13  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
M  CHG  1   3   1
M  END

940
  Mrv0541 02231215072D          

 25 27  0  0  0  0            999 V2000
    4.5640   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -3.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    1.8705    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2784    1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2784    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1034    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -1.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3015   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  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  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
HMDB0015075

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1

> <INCHI_KEY>
GZHFODJQISUKAY-UHFFFAOYSA-N

> <FORMULA>
C21H26NO3

> <MOLECULAR_WEIGHT>
340.436

> <EXACT_MASS>
340.191268703

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
37.441282814345854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethyl(methyl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
-0.46935640547174495

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.098024207528262

> <JCHEM_PKA_STRONGEST_BASIC>
-7.185977386005042

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
110.41690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methantheline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0015075
     RDKit          3D
Methantheline
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.0799   -1.3354   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    0.0869   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    0.9255    0.2178 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3216    2.2876   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    0.9564    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    1.0709    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    0.5239    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    0.0753   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -0.2772    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.7347   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.8398   -1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.1194    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -1.5856   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -2.6389   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -3.1129   -2.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173   -2.5008   -2.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -1.4570   -2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580   -0.9712   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.0818   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    0.5865    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    1.6389    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    2.1503    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    1.5704    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.5303    1.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.0015    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -1.5393    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -2.0683   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -1.6040   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    0.5512   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    0.1122   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    2.9661    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918    2.6093   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    2.2133   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    0.1164    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    1.8841    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    2.1201    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.3848    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    0.8524    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -0.2058    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    1.4321    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.7991   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    0.8905   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.9794    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -3.1368   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -3.9378   -3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565   -2.8732   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4401   -0.9757   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801    2.0850    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    2.9663    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    1.9539    3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    0.0716    2.1134 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
  3  5  1  0
  5  6  1  0
  3  7  1  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
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 12  1  0
 18 13  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
M  CHG  1   3   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 940                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.519  -0.358   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.186  -5.748   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       5.852  -0.358   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       9.853   3.492   0.000  0.00  0.00           N+1
HETATM    5  C   UNK     0       9.853   1.952   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.853   5.032   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.393   3.492   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.313   3.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.519   1.182   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.187   5.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.163   2.158   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.186  -2.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.186  -1.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.519  -3.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.852  -3.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.519  -4.978   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.852  -4.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.896  -2.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.475  -2.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.896  -5.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.475  -5.802   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.291  -3.406   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080  -3.406   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.291  -5.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -5.010   0.000  0.00  0.00           C+0
CONECT    1    9   13                                                       
CONECT    2   16   17                                                       
CONECT    3   13                                                            
CONECT    4    5    6    7    8                                             
CONECT    5    4    9                                                       
CONECT    6    4   10                                                       
CONECT    7    4   11                                                       
CONECT    8    4                                                            
CONECT    9    1    5                                                       
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12   13   14   15                                                  
CONECT   13    1    3   12                                                  
CONECT   14   12   16   18                                                  
CONECT   15   12   17   19                                                  
CONECT   16    2   14   20                                                  
CONECT   17    2   15   21                                                  
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   24                                                       
CONECT   23   19   25                                                       
CONECT   24   20   22                                                       
CONECT   25   21   23                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0015075
HETATM    1  C1  UNL     1       4.080  -1.335  -0.424  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.876   0.087  -0.824  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.342   0.925   0.218  1.00  0.00           N1+
HETATM    4  C3  UNL     1       3.322   2.288  -0.310  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.181   0.956   1.395  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.633   1.071   1.111  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.038   0.524   0.639  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.122   0.075  -0.458  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.116  -0.277   0.181  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.195  -0.735  -0.514  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.061  -0.840  -1.777  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.514  -1.119   0.091  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.445  -1.586  -0.961  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.083  -2.639  -1.797  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.893  -3.113  -2.797  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.117  -2.501  -2.962  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.483  -1.457  -2.139  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.658  -0.971  -1.117  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.071   0.082  -0.312  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.278   0.586   0.712  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.710   1.639   1.509  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.944   2.150   2.527  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.714   1.570   2.730  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.282   0.530   1.945  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.051  -0.002   0.904  1.00  0.00           C  
HETATM   26  H1  UNL     1       3.849  -1.539   0.643  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.493  -2.068  -1.026  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.155  -1.604  -0.636  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.811   0.551  -1.241  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.157   0.112  -1.670  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.734   2.966   0.310  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.392   2.609  -0.386  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.959   2.213  -1.359  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.948   0.116   2.105  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.876   1.884   1.963  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.929   2.120   0.868  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.041   0.385   0.375  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.173   0.852   2.078  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.128  -0.206   1.444  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.551   1.432   1.102  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.460  -0.799  -1.017  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.932   0.891  -1.185  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.368  -1.979   0.805  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.116  -3.137  -1.681  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.562  -3.938  -3.420  1.00  0.00           H  
HETATM   46  H21 UNL     1      -5.757  -2.873  -3.751  1.00  0.00           H  
HETATM   47  H22 UNL     1      -6.440  -0.976  -2.265  1.00  0.00           H  
HETATM   48  H23 UNL     1      -5.680   2.085   1.338  1.00  0.00           H  
HETATM   49  H24 UNL     1      -4.251   2.966   3.163  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.081   1.954   3.532  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.311   0.072   2.113  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    5    7
CONECT    4   31   32   33
CONECT    5    6   34   35
CONECT    6   36   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   25   43
CONECT   13   14   14   18
CONECT   14   15   44
CONECT   15   16   16   45
CONECT   16   17   46
CONECT   17   18   18   47
CONECT   18   19
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   50
CONECT   24   25   25   51
END

HMDB0015075
     RDKit          3D
Methantheline
 51 53  0  0  0  0  0  0  0  0999 V2000
    4.0799   -1.3354   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765    0.0869   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3416    0.9255    0.2178 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.3216    2.2876   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    0.9564    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325    1.0709    1.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    0.5239    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    0.0753   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165   -0.2772    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.7347   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.8398   -1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -1.1194    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -1.5856   -0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -2.6389   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -3.1129   -2.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1173   -2.5008   -2.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -1.4570   -2.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6580   -0.9712   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.0818   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    0.5865    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101    1.6389    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9441    2.1503    2.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    1.5704    2.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.5303    1.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.0015    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -1.5393    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -2.0683   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555   -1.6040   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    0.5512   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    0.1122   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    2.9661    0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918    2.6093   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    2.2133   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    0.1164    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    1.8841    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    2.1201    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    0.3848    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    0.8524    2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -0.2058    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    1.4321    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596   -0.7991   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318    0.8905   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -1.9794    0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156   -3.1368   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -3.9378   -3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7565   -2.8732   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4401   -0.9757   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6801    2.0850    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509    2.9663    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    1.9539    3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    0.0716    2.1134 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
  3  5  1  0
  5  6  1  0
  3  7  1  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
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 12  1  0
 18 13  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
M  CHG  1   3   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Banthine bromide	HMDB
Methantheline bromide	HMDB
Methanthelinium	HMDB
Methanthelinium bromide	HMDB
Methanthelinum	HMDB
Methanthine bromide	HMDB
MTB 51	HMDB
Vagantin	HMDB
Banthine	HMDB
Dixamon bromide	HMDB

Chemical Formula

C₂₁H₂₆NO₃

Average Molecular Weight

340.436

Monoisotopic Molecular Weight

340.191268703

IUPAC Name

diethyl(methyl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium

Traditional Name

methantheline

CAS Registry Number

5818-17-7

SMILES

CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12

InChI Identifier

InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1

InChI Key

GZHFODJQISUKAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Diaryl ether
Benzenoid
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

xanthenes (CHEBI:6817 )

Ontology

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	0.00013 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00013 g/L	ALOGPS
logP	0.5	ALOGPS
logP	-0.47	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.1	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	110.42 m³·mol⁻¹	ChemAxon
Polarizability	37.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	206.775	30932474
DeepCCS	[M+Na]+	182.002	30932474
AllCCS	[M+H]+	180.8	32859911
AllCCS	[M+H-H2O]+	177.9	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	190.7	32859911
AllCCS	[M+Na-2H]-	191.3	32859911
AllCCS	[M+HCOO]-	192.0	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.	5.01 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5364 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.16 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2020.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	310.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	205.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	187.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	154.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	679.9 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	737.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1451.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	522.5 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	1682.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	396.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	438.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	242.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	141.9 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	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methantheline	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12	3508.8	Standard polar	33892256
Methantheline	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12	2215.0	Standard non polar	33892256
Methantheline	CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12	2501.7	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 - Methantheline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-9611000000-3116f79dcd16074bb076	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methantheline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methantheline 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 - Methantheline 10V, Positive-QTOF	splash10-0006-0339000000-1ae0d8d2ba8a7d0a7de8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methantheline 20V, Positive-QTOF	splash10-0a4r-4396000000-146b2053dec93656142d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methantheline 40V, Positive-QTOF	splash10-0a4i-9520000000-f9ead36aaa05c76a8b4e	2017-09-01	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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 DB00940	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00940	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00940

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3955

KEGG Compound ID

C07849

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methantheline

METLIN ID

Not Available

PubChem Compound

4097

PDB ID

Not Available

ChEBI ID

775215

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. Histamine H2 receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: The H2 subclass of histamine receptors mediates gastric acid secretion. Also appears to regulate gastrointestinal motility and intestinal secretion. Possible role in regulating cell growth and differentiation. The activity of this receptor is mediated by G proteins which activate adenylyl cyclase and, through a separate G protein-dependent mechanism, the phosphoinositide/protein kinase (PKC) signaling pathway
Gene Name:: HRH2
Uniprot ID:: P25021
Molecular weight:: 40097.7

References

Hough LB, Barker LA: Histamine H2-receptor antagonism by propantheline and derivatives. J Pharmacol Exp Ther. 1981 Nov;219(2):453-8. [PubMed:6116801 ]

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 Methantheline (HMDB0015075)

MOL for HMDB0015075 (Methantheline)

3D MOL for HMDB0015075 (Methantheline)

3D SDF for HMDB0015075 (Methantheline)

3D-SDF for HMDB0015075 (Methantheline)

PDB for HMDB0015075 (Methantheline)

3D PDB for HMDB0015075 (Methantheline)

SMILES for HMDB0015075 (Methantheline)

INCHI for HMDB0015075 (Methantheline)

Structure for HMDB0015075 (Methantheline)

3D Structure for HMDB0015075 (Methantheline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References