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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 15:16:49 UTC

Update Date

2022-03-07 02:51:40 UTC

HMDB ID

HMDB0014605

Secondary Accession Numbers

HMDB14605

Metabolite Identification

Common Name

Methylscopolamine

Description

Methylscopolamine is only found in individuals that have used or taken this drug. It is a muscarinic antagonist used to study binding characteristics of muscarinic cholinergic receptors. [PubChem]Methscopolamine acts by interfering with the transmission of nerve impulses by acetylcholine in the parasympathetic nervous system (specifically the vomiting center). It does so by acting as a muscarinic antagonist.

Structure

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

HMDB0014605
     RDKit          3D
Methylscopolamine
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.8628    1.2281   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -0.0625   -0.7222 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3793   -1.0410   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4300   -1.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0688    0.6009   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    1.1659    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2061    0.5735    0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    1.2995    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    2.5241    0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.6970    1.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4177    1.8274    2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    2.4209    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -0.3592    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -1.6200    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -2.6024    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -2.3408   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -1.0829   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -0.1081   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    1.0586    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.1420    0.6595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1450   -1.4132    0.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5961   -2.4858   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.6645   -0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4297    1.6234   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    1.9222   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    1.0739   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -1.7980   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -0.5675   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -1.5138    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -0.6171   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    0.1092   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.3741   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    2.2527   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.2239    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.5895    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    1.4785    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    3.3885    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.8400    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -3.5910    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -3.1419   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.8831   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    0.8386   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    1.9565    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    0.9855    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -0.1248    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.6962    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -2.0864   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20  2  1  0
 23 21  1  0
 23  4  1  0
 18 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  6
  5 31  1  0
  5 32  1  0
  6 33  1  6
 10 34  1  1
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  1
 21 46  1  1
 23 47  1  1
M  CHG  1   2   1
M  END


  Mrv1652306061823222D          

 23 26  0  0  1  0            999 V2000
    7.1883    0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508    0.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3633   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1883   -1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633   -1.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9508   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1258    0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133    0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883    0.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5304    1.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260    1.8144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4943    0.8875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2401    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7260   -0.0394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5304    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    0.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3666    0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0810    1.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 16  1  0  0  0  0
 19 20  1  6  0  0  0
 13 20  1  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 15  1  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
HMDB0014605

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1

> <INCHI_KEY>
LZCOQTDXKCNBEE-IKIFYQGPSA-N

> <FORMULA>
C18H24NO4

> <MOLECULAR_WEIGHT>
318.392

> <EXACT_MASS>
318.169984677

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.72225681272266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,7R)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-3.267384321471745

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145739794476054

> <JCHEM_PKA_STRONGEST_BASIC>
-2.735053413896173

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
95.63489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,7R)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014605
     RDKit          3D
Methylscopolamine
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.8628    1.2281   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -0.0625   -0.7222 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3793   -1.0410   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4300   -1.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0688    0.6009   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    1.1659    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2061    0.5735    0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    1.2995    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    2.5241    0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.6970    1.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4177    1.8274    2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    2.4209    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -0.3592    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -1.6200    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -2.6024    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -2.3408   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -1.0829   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -0.1081   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    1.0586    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.1420    0.6595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1450   -1.4132    0.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5961   -2.4858   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.6645   -0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4297    1.6234   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    1.9222   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    1.0739   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -1.7980   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -0.5675   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -1.5138    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -0.6171   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    0.1092   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.3741   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    2.2527   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.2239    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.5895    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    1.4785    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    3.3885    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.8400    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -3.5910    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -3.1419   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.8831   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    0.8386   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    1.9565    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    0.9855    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -0.1248    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.6962    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -2.0864   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20  2  1  0
 23 21  1  0
 23  4  1  0
 18 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  6
  5 31  1  0
  5 32  1  0
  6 33  1  6
 10 34  1  1
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  1
 21 46  1  1
 23 47  1  1
M  CHG  1   2   1
M  END

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1  O   UNK     0      13.418   1.657   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.878   1.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.108   0.323   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.878  -1.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.418  -1.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.188  -2.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.418  -3.678   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.878  -3.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.108  -2.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.568   0.323   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.798  -1.011   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.798   1.657   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.258   1.657   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.590   3.044   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.089   3.387   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.656   1.657   0.000  0.00  0.00           N+1
HETATM   17  C   UNK     0       6.048   2.315   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.048   0.998   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.089  -0.074   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.590   0.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.885   0.887   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.551   1.657   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.885   2.427   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19   13                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21   23                                                       
CONECT   23   22   15   21                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0014605
HETATM    1  C1  UNL     1      -3.863   1.228  -1.088  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.357  -0.063  -0.722  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -4.379  -1.041  -0.957  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.144  -0.430  -1.411  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.069   0.601  -1.296  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.884   1.166   0.072  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.206   0.574   0.767  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.309   1.299   1.184  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.308   2.524   0.919  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.452   0.697   1.909  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.418   1.827   2.250  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.832   2.421   1.068  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.132  -0.359   1.155  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.334  -1.620   1.657  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.975  -2.602   0.924  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.439  -2.341  -0.354  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.243  -1.083  -0.868  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.596  -0.108  -0.116  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.090   1.059   0.958  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.945  -0.142   0.660  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.145  -1.413   0.720  1.00  0.00           C  
HETATM   22  O4  UNL     1      -2.596  -2.486  -0.052  1.00  0.00           O  
HETATM   23  C18 UNL     1      -1.687  -1.664  -0.661  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.430   1.623  -0.218  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.118   1.922  -1.484  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.616   1.074  -1.905  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.090  -1.798  -1.714  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.318  -0.567  -1.370  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.721  -1.514   0.004  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.337  -0.617  -2.473  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.105   0.109  -1.587  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.245   1.374  -2.078  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.660   2.253  -0.047  1.00  0.00           H  
HETATM   34  H11 UNL     1       2.069   0.224   2.847  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.796   2.589   2.799  1.00  0.00           H  
HETATM   36  H13 UNL     1       4.262   1.478   2.874  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.927   3.389   1.182  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.977  -1.840   2.655  1.00  0.00           H  
HETATM   39  H16 UNL     1       4.127  -3.591   1.333  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.937  -3.142  -0.895  1.00  0.00           H  
HETATM   41  H18 UNL     1       4.610  -0.883  -1.873  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.481   0.839  -0.585  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.745   1.956   0.890  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.795   0.986   2.034  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.819  -0.125   1.307  1.00  0.00           H  
HETATM   46  H23 UNL     1      -1.583  -1.696   1.609  1.00  0.00           H  
HETATM   47  H24 UNL     1      -0.687  -2.086  -0.883  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   20
CONECT    3   27   28   29
CONECT    4    5   23   30
CONECT    5    6   31   32
CONECT    6    7   19   33
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   13   34
CONECT   11   12   35   36
CONECT   12   37
CONECT   13   14   14   18
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   42
CONECT   19   20   43   44
CONECT   20   21   45
CONECT   21   22   23   46
CONECT   22   23
CONECT   23   47
END

HMDB0014605
     RDKit          3D
Methylscopolamine
 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.8628    1.2281   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575   -0.0625   -0.7222 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3793   -1.0410   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.4300   -1.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0688    0.6009   -1.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    1.1659    0.0716 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2061    0.5735    0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093    1.2995    1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    2.5241    0.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.6970    1.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4177    1.8274    2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324    2.4209    1.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -0.3592    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -1.6200    1.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -2.6024    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -2.3408   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -1.0829   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -0.1081   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900    1.0586    0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.1420    0.6595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1450   -1.4132    0.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5961   -2.4858   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -1.6645   -0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4297    1.6234   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    1.9222   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6159    1.0739   -1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -1.7980   -1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3185   -0.5675   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7211   -1.5138    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -0.6171   -2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    0.1092   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448    1.3741   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    2.2527   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.2239    2.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.5895    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617    1.4785    2.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    3.3885    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767   -1.8400    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -3.5910    1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374   -3.1419   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.8831   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808    0.8386   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    1.9565    0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    0.9855    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -0.1248    1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5835   -1.6962    1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871   -2.0864   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20  2  1  0
 23 21  1  0
 23  4  1  0
 18 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  6
  5 31  1  0
  5 32  1  0
  6 33  1  6
 10 34  1  1
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  1
 21 46  1  1
 23 47  1  1
M  CHG  1   2   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄NO₄

Average Molecular Weight

318.392

Monoisotopic Molecular Weight

318.169984677

IUPAC Name

(1R,2R,4S,5S,7R)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium

Traditional Name

(1R,2R,4S,5S,7R)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium

CAS Registry Number

155-41-9

SMILES

C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1

InChI Key

LZCOQTDXKCNBEE-IKIFYQGPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Monocyclic benzene moiety
Morpholine
Oxazinane
Piperidine
N-alkylpyrrolidine
Benzenoid
Tetraalkylammonium salt
Pyrrolidine
Quaternary ammonium salt
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Azacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Alcohol
Primary alcohol
Organic nitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0014605)

Source

Exogenous

Exogenous (HMDB: HMDB0014605)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.013 g/L	Not Available
LogP	-2.58	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-3.3	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	95.63 m³·mol⁻¹	ChemAxon
Polarizability	33.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	199.179	30932474
DeepCCS	[M+Na]+	174.59	30932474
AllCCS	[M+H]+	178.0	32859911
AllCCS	[M+H-H2O]+	175.2	32859911
AllCCS	[M+NH4]+	180.7	32859911
AllCCS	[M+Na]+	181.4	32859911
AllCCS	[M-H]-	182.7	32859911
AllCCS	[M+Na-2H]-	183.1	32859911
AllCCS	[M+HCOO]-	183.5	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.	2.95 minutes	32390414
Predicted by Siyang on May 30, 2022	11.442 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	124.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1824.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	213.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	418.0 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	379.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	326.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1103.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	389.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1414.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	271.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	295.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	217.8 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	24.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methylscopolamine	C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1	3101.0	Standard polar	33892256
Methylscopolamine	C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1	2249.6	Standard non polar	33892256
Methylscopolamine	C[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1	2424.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methylscopolamine,1TMS,isomer #1	C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO[Si](C)(C)C)C3=CC=CC=C3)C[C@@H]1[C@H]1O[C@@H]21	2354.1	Semi standard non polar	33892256
Methylscopolamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)O[C@H]1C[C@H]2[C@@H]3O[C@@H]3[C@@H](C1)[N+]2(C)C)C1=CC=CC=C1	2598.9	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 - Methylscopolamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0900000000-cb28eb5cc55b780e740e	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylscopolamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methylscopolamine 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 - Methylscopolamine 10V, Positive-QTOF	splash10-0udi-0709000000-bd930f92c560745ef9cb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylscopolamine 20V, Positive-QTOF	splash10-0udi-0902000000-63352f42e53b4cc50dce	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylscopolamine 40V, Positive-QTOF	splash10-0h6s-2900000000-4e19702f364be7f0ca18	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylscopolamine 10V, Positive-QTOF	splash10-014i-0009000000-eaf967b8ee2e0c6b5f37	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylscopolamine 20V, Positive-QTOF	splash10-0gb9-0619000000-40ffeadc13c8c41d0e4e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methylscopolamine 40V, Positive-QTOF	splash10-0udl-4910000000-87d2c32b7557d96ae92c	2021-09-23	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 DB00462	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00462	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11315

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21106347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methylscopolamine bromide

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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

Sykes DA, Dowling MR, Charlton SJ: Exploring the mechanism of agonist efficacy: a relationship between efficacy and agonist dissociation rate at the muscarinic M3 receptor. Mol Pharmacol. 2009 Sep;76(3):543-51. doi: 10.1124/mol.108.054452. Epub 2009 Jun 4. [PubMed:19498041 ]
Voigtlander U, Johren K, Mohr M, Raasch A, Trankle C, Buller S, Ellis J, Holtje HD, Mohr K: Allosteric site on muscarinic acetylcholine receptors: identification of two amino acids in the muscarinic M2 receptor that account entirely for the M2/M5 subtype selectivities of some structurally diverse allosteric ligands in N-methylscopolamine-occupied receptors. Mol Pharmacol. 2003 Jul;64(1):21-31. [PubMed:12815157 ]
Saito M, Kazuyama E, Shimizu S, Dimitriadis F, Kinoshita Y, Masuda E, Yamada S, Satoh K: Muscarinic receptors and their mRNAs in type 2 Goto-Kakizaki diabetic rat prostate. Prostate. 2010 Oct 1;70(14):1533-9. doi: 10.1002/pros.21188. [PubMed:20687226 ]

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 ]
Figueroa KW, Suga H, Ehlert FJ: Investigating the interaction of McN-A-343 with the M muscarinic receptor using its nitrogen mustard derivative and ACh mustard. Br J Pharmacol. 2010 Jul;160(6):1534-49. doi: 10.1111/j.1476-5381.2010.00810.x. [PubMed:20590642 ]

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

Soukup O, Proska J, Binder J, Karasova JZ, Tobin G, Jun D, Marek J, Musilek K, Fusek J, Kuca K: Methylacridinium and its cholinergic properties. Neurotox Res. 2009 Nov;16(4):372-7. doi: 10.1007/s12640-009-9071-8. Epub 2009 Jun 30. [PubMed:19565307 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Methylscopolamine (HMDB0014605)

MOL for HMDB0014605 (Methylscopolamine)

3D MOL for HMDB0014605 (Methylscopolamine)

3D SDF for HMDB0014605 (Methylscopolamine)

3D-SDF for HMDB0014605 (Methylscopolamine)

PDB for HMDB0014605 (Methylscopolamine)

3D PDB for HMDB0014605 (Methylscopolamine)

SMILES for HMDB0014605 (Methylscopolamine)

INCHI for HMDB0014605 (Methylscopolamine)

Structure for HMDB0014605 (Methylscopolamine)

3D Structure for HMDB0014605 (Methylscopolamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

References

References