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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:47 UTC

HMDB ID

HMDB0014920

Secondary Accession Numbers

HMDB14920

Metabolite Identification

Common Name

Propantheline

Description

Propantheline is only found in individuals that have used or taken this drug. It is a muscarinic antagonist used as an antispasmodic, in rhinitis, in urinary incontinence, and in the treatment of ulcers. At high doses it has nicotinic effects resulting in neuromuscular blocking. [PubChem]The action of propantheline is achieved via a dual mechanism: (1) a specific anticholinergic effect (antimuscarinic) at the acetylcholine-receptor sites and (2) a direct effect upon smooth muscle (musculotropic).

Structure

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

782
  Mrv0541 02231215002D          

 27 29  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
    6.1034    1.8705    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
    5.2784    1.0455    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
    6.5159    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    2.5851    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
    4.5640    3.1080    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
    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 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  1   4   1
M  END

HMDB0014920
     RDKit          3D
Propantheline
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.6355   -0.1952    3.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -0.6749    2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -2.1749    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -0.2155    0.8235 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5554   -1.1587    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.3543    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -0.7574   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -0.8807   -1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.1204   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    1.2602   -1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.0791   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -1.1090   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -2.3797   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -3.3900   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429   -3.1273    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -1.8638    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -0.8366   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.4224   -0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    1.4411   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382    2.6849   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    3.7341   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    3.5129   -2.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    2.2740   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    1.2192   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    1.1043    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    1.9000   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    1.1848    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -0.3501    4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -0.8850    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    0.8617    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.2957    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -2.6291    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -2.6514    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -2.5015    3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -2.1214   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411   -1.4802    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -0.6313   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.0714    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    0.6250    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.0194   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -1.6910   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.3909   -2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -2.5897   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -4.3867   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816   -3.9157    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710   -1.6507    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    2.8894   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    4.7091   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    4.3226   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    2.1093   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    1.6825    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    2.0757   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    2.9321   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.5726   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    0.3306    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    2.0873    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    1.3633   -0.2904 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 24 11  1  0
 17 12  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  CHG  1   4   1
M  END

782
  Mrv0541 02231215002D          

 27 29  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
    6.1034    1.8705    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
    5.2784    1.0455    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
    6.5159    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    2.5851    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
    4.5640    3.1080    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
    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 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  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
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
HMDB0014920

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1

> <INCHI_KEY>
VVWYOYDLCMFIEM-UHFFFAOYSA-N

> <FORMULA>
C23H30NO3

> <MOLECULAR_WEIGHT>
368.4892

> <EXACT_MASS>
368.222568831

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.86703349207315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
0.3637936438615875

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.098024207383688

> <JCHEM_PKA_STRONGEST_BASIC>
-7.185977917412988

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
119.25450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propantheline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0014920
     RDKit          3D
Propantheline
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.6355   -0.1952    3.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -0.6749    2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -2.1749    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -0.2155    0.8235 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5554   -1.1587    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.3543    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -0.7574   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -0.8807   -1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.1204   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    1.2602   -1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.0791   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -1.1090   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -2.3797   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -3.3900   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429   -3.1273    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -1.8638    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -0.8366   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.4224   -0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    1.4411   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382    2.6849   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    3.7341   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    3.5129   -2.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    2.2740   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    1.2192   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    1.1043    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    1.9000   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    1.1848    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -0.3501    4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -0.8850    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    0.8617    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.2957    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -2.6291    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -2.6514    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -2.5015    3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -2.1214   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411   -1.4802    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -0.6313   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.0714    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    0.6250    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.0194   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -1.6910   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.3909   -2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -2.5897   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -4.3867   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816   -3.9157    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710   -1.6507    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    2.8894   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    4.7091   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    4.3226   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    2.1093   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    1.6825    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    2.0757   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    2.9321   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.5726   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    0.3306    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    2.0873    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    1.3633   -0.2904 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 24 11  1  0
 17 12  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  CHG  1   4   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 782                                               
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      11.393   3.492   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       9.853   1.952   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      12.163   2.158   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.163   4.826   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.187   5.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.519   5.802   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.519   1.182   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.186  -2.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.186  -1.128   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.519  -3.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.852  -3.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.519  -4.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.852  -4.978   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.896  -2.615   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.475  -2.615   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.896  -5.802   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.475  -5.802   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.291  -3.406   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080  -3.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.291  -5.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.080  -5.010   0.000  0.00  0.00           C+0
CONECT    1   13   15                                                       
CONECT    2   18   19                                                       
CONECT    3   15                                                            
CONECT    4    5    6    7    8                                             
CONECT    5    4    9   10                                                  
CONECT    6    4   11   12                                                  
CONECT    7    4   13                                                       
CONECT    8    4                                                            
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    6                                                            
CONECT   13    1    7                                                       
CONECT   14   15   16   17                                                  
CONECT   15    1    3   14                                                  
CONECT   16   14   18   20                                                  
CONECT   17   14   19   21                                                  
CONECT   18    2   16   22                                                  
CONECT   19    2   17   23                                                  
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   27                                                       
CONECT   24   20   26                                                       
CONECT   25   21   27                                                       
CONECT   26   22   24                                                       
CONECT   27   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0014920
HETATM    1  C1  UNL     1      -3.636  -0.195   3.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.556  -0.675   2.213  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.478  -2.175   2.294  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.628  -0.216   0.823  1.00  0.00           N1+
HETATM    5  C4  UNL     1      -3.555  -1.159   0.193  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.278  -0.354   0.345  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.086  -0.757  -1.058  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.265  -0.881  -1.433  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.205   0.120  -1.400  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.869   1.260  -1.007  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.623  -0.079  -1.813  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.284  -1.109  -0.986  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.733  -2.380  -0.927  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.295  -3.390  -0.172  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.443  -3.127   0.547  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.977  -1.864   0.478  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.426  -0.837  -0.275  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.013   0.422  -0.306  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.462   1.441  -1.057  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.038   2.685  -1.091  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.521   3.734  -1.830  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.383   3.513  -2.557  1.00  0.00           C  
HETATM   23  C19 UNL     1       2.795   2.274  -2.533  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.324   1.219  -1.784  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.165   1.104   0.745  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.740   1.900  -0.471  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.668   1.185   0.745  1.00  0.00           C  
HETATM   28  H1  UNL     1      -3.253  -0.350   4.157  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.531  -0.885   3.078  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.894   0.862   3.062  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.582  -0.296   2.643  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.871  -2.629   1.487  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.495  -2.651   2.379  1.00  0.00           H  
HETATM   34  H7  UNL     1      -1.958  -2.501   3.244  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.069  -2.121  -0.075  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.341  -1.480   0.943  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.030  -0.631  -0.632  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.666  -1.071   0.973  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.745   0.625   0.534  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.504   0.019  -1.764  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.591  -1.691  -1.361  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.619  -0.391  -2.903  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.838  -2.590  -1.488  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.852  -4.387  -0.134  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.882  -3.916   1.136  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.871  -1.651   1.036  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.940   2.889  -0.526  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.991   4.709  -1.843  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.940   4.323  -3.159  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.885   2.109  -3.119  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.726   1.682   1.615  1.00  0.00           H  
HETATM   52  H25 UNL     1      -1.675   2.076  -0.556  1.00  0.00           H  
HETATM   53  H26 UNL     1      -3.181   2.932  -0.284  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.261   1.573  -1.394  1.00  0.00           H  
HETATM   55  H28 UNL     1      -5.201   0.331   1.134  1.00  0.00           H  
HETATM   56  H29 UNL     1      -5.023   2.087   1.324  1.00  0.00           H  
HETATM   57  H30 UNL     1      -5.086   1.363  -0.290  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32   33   34
CONECT    4    5    6   25
CONECT    5   35   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   24   42
CONECT   12   13   13   17
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   45
CONECT   16   17   17   46
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   24
CONECT   20   21   47
CONECT   21   22   22   48
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   25   26   27   51
CONECT   26   52   53   54
CONECT   27   55   56   57
END

HMDB0014920
     RDKit          3D
Propantheline
 57 59  0  0  0  0  0  0  0  0999 V2000
   -3.6355   -0.1952    3.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -0.6749    2.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4783   -2.1749    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -0.2155    0.8235 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5554   -1.1587    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2782   -0.3543    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -0.7574   -1.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -0.8807   -1.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.1204   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    1.2602   -1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.0791   -1.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2845   -1.1090   -0.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -2.3797   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -3.3900   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429   -3.1273    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768   -1.8638    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -0.8366   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.4224   -0.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621    1.4411   -1.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382    2.6849   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    3.7341   -1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    3.5129   -2.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    2.2740   -2.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    1.2192   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    1.1043    0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400    1.9000   -0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677    1.1848    0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526   -0.3501    4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5310   -0.8850    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944    0.8617    3.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.2957    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -2.6291    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -2.6514    2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579   -2.5015    3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -2.1214   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411   -1.4802    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -0.6313   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664   -1.0714    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    0.6250    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    0.0194   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -1.6910   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.3909   -2.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382   -2.5897   -1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8516   -4.3867   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816   -3.9157    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710   -1.6507    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    2.8894   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    4.7091   -1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    4.3226   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    2.1093   -3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    1.6825    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    2.0757   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    2.9321   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.5726   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    0.3306    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    2.0873    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864    1.3633   -0.2904 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  1  0
 25 27  1  0
 24 11  1  0
 17 12  1  0
 24 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 27 57  1  0
M  CHG  1   4   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Propantheline bromide	HMDB
Propanthelinium	HMDB
Propanthelinum	HMDB
Bromide, propantheline	HMDB
Probanthine	HMDB
Pro banthine	HMDB
Pro-banthine	HMDB

Chemical Formula

C₂₃H₃₀NO₃

Average Molecular Weight

368.4892

Monoisotopic Molecular Weight

368.222568831

IUPAC Name

methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium

Traditional Name

propantheline

CAS Registry Number

298-50-0

SMILES

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

InChI Identifier

InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1

InChI Key

VVWYOYDLCMFIEM-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:8481 )

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: HMDB0014920)

Source

Exogenous

Exogenous (HMDB: HMDB0014920)

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	7.2e-05 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.2e-05 g/L	ALOGPS
logP	2.66	ALOGPS
logP	0.36	ChemAxon
logS	-6.8	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	119.25 m³·mol⁻¹	ChemAxon
Polarizability	40.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]-	216.969	30932474
DeepCCS	[M+Na]+	192.197	30932474
AllCCS	[M+H]+	190.3	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	192.7	32859911
AllCCS	[M+Na]+	193.3	32859911
AllCCS	[M-H]-	196.8	32859911
AllCCS	[M+Na-2H]-	197.6	32859911
AllCCS	[M+HCOO]-	198.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propantheline	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C	3549.6	Standard polar	33892256
Propantheline	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C	2323.6	Standard non polar	33892256
Propantheline	CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC2=CC=CC=C12)C(C)C	2619.0	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 - Propantheline GC-MS (Non-derivatized) - 70eV, Positive	splash10-004u-6911000000-12b0c3360d2453760c3a	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propantheline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propantheline 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 - Propantheline 10V, Positive-QTOF	splash10-014i-0339000000-88596dedd4ec0b927730	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propantheline 20V, Positive-QTOF	splash10-0pxr-0797000000-d206aafcf67084b1149e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propantheline 40V, Positive-QTOF	splash10-0a4i-6930000000-57cb7302dad26c11faf7	2017-09-01	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 DB00782	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00782	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00782

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4765

KEGG Compound ID

C07506

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propantheline bromide

METLIN ID

Not Available

PubChem Compound

4934

PDB ID

Not Available

ChEBI ID

754675

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 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

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 ]
Lukacs VA, Korting HC: [Antiperspirants and deodorants--ingredients and evaluation]. Derm Beruf Umwelt. 1989 Mar-Apr;37(2):53-7. [PubMed:2656175 ]
Saitoh H, Hasegawa N, Kawai S, Miyazaki K, Arita T: Interaction of tertiary amines and quaternary ammonium compounds with gastrointestinal mucin. J Pharmacobiodyn. 1986 Dec;9(12):1008-14. [PubMed:3572714 ]
Trkulja V, Crljen-Manestar V, Banfic H, Lackovic Z: Involvement of the peripheral cholinergic muscarinic system in the compensatory ovarian hypertrophy in the rat. Exp Biol Med (Maywood). 2004 Sep;229(8):793-805. [PubMed:15337834 ]
Mokry J, Nosalova G, Jakubesova M: Propantheline and in vitro reactivity of urinary bladder smooth muscle in guinea pigs. Bratisl Lek Listy. 2005;106(4-5):151-4. [PubMed:16080359 ]
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 Propantheline (HMDB0014920)

MOL for HMDB0014920 (Propantheline)

3D MOL for HMDB0014920 (Propantheline)

3D SDF for HMDB0014920 (Propantheline)

3D-SDF for HMDB0014920 (Propantheline)

PDB for HMDB0014920 (Propantheline)

3D PDB for HMDB0014920 (Propantheline)

SMILES for HMDB0014920 (Propantheline)

INCHI for HMDB0014920 (Propantheline)

Structure for HMDB0014920 (Propantheline)

3D Structure for HMDB0014920 (Propantheline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References