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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:52:23 UTC

Update Date

2022-03-07 02:57:14 UTC

HMDB ID

HMDB0041999

Secondary Accession Numbers

HMDB41999

Metabolite Identification

Common Name

Propiverine

Description

Propiverine, also known as mictonetten or detrunorm, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Propiverine.

Structure

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


  Mrv0541 09131211522D          

 27 29  0  0  0  0            999 V2000
   -4.7289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 22  2  0  0  0  0
 26 18  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
M  END

HMDB0041999
     RDKit          3D
Propiverine
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.0906    2.5633   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    1.3764   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.2957    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    1.2447    1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    0.3323    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    0.8549    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    1.9619    1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.1213    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    0.5883    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.8193   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.2362   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -0.3260   -0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.6756   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.6809    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.2965    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    0.1232   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    1.1300   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.0497   -2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.0275   -3.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -1.0153   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.9552   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.9851    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.1799    2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -2.4302    3.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -3.5029    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -3.2647    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -2.0260    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    3.3621   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    2.9649   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    2.2678   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    1.5524    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    0.4868   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    2.2150    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    0.4415    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.5887    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.8008   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    0.8695   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -1.2118   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    0.1295   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    1.4814   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8897    0.1704   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    1.1304    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   -0.2557    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.7964    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -1.2434    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.1270    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    1.9942   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    1.8205   -3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.0865   -4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.8694   -3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   -1.7266   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -0.3864    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -2.5900    4.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -4.4793    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -4.0670    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -1.9005   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15  9  1  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
M  END


  Mrv0541 09131211522D          

 27 29  0  0  0  0            999 V2000
   -4.7289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    5.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    4.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    3.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.9816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 22  2  0  0  0  0
 26 18  1  0  0  0  0
 26 23  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041999

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3

> <INCHI_KEY>
QPCVHQBVMYCJOM-UHFFFAOYSA-N

> <FORMULA>
C23H29NO3

> <MOLECULAR_WEIGHT>
367.4813

> <EXACT_MASS>
367.214743799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.87568619320862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methylpiperidin-4-yl 2,2-diphenyl-2-propoxyacetate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.252704124333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.716974622220402

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
107.72609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
detrunorm

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041999
     RDKit          3D
Propiverine
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.0906    2.5633   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    1.3764   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.2957    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    1.2447    1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    0.3323    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    0.8549    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    1.9619    1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.1213    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    0.5883    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.8193   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.2362   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -0.3260   -0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.6756   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.6809    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.2965    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    0.1232   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    1.1300   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.0497   -2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.0275   -3.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -1.0153   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.9552   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.9851    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.1799    2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -2.4302    3.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -3.5029    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -3.2647    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -2.0260    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    3.3621   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    2.9649   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    2.2678   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    1.5524    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    0.4868   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    2.2150    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    0.4415    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.5887    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.8008   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    0.8695   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -1.2118   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    0.1295   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    1.4814   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8897    0.1704   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    1.1304    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   -0.2557    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.7964    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -1.2434    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.1270    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    1.9942   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    1.8205   -3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.0865   -4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.8694   -3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   -1.7266   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -0.3864    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -2.5900    4.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -4.4793    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -4.0670    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -1.9005   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15  9  1  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      -8.827   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.263   3.699   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.057   6.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.207   0.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.207   9.653   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.874   1.183   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.541   1.183   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.541   8.883   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.874   8.883   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.874   2.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.541   2.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.541   7.343   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.874   7.343   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.413   2.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.413   5.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.953   2.365   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.953   5.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.517   6.366   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.207   3.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.207   6.573   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.357   3.699   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   5.033   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.207   5.033   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.723   3.699   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -1.897   6.366   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.747   5.033   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.897   3.699   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   24                                                            
CONECT    3    1   18                                                       
CONECT    4    6    7                                                       
CONECT    5    8    9                                                       
CONECT    6    4   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   19                                                       
CONECT   11    7   19                                                       
CONECT   12    8   20                                                       
CONECT   13    9   20                                                       
CONECT   14   16   21                                                       
CONECT   15   17   21                                                       
CONECT   16   14   24                                                       
CONECT   17   15   24                                                       
CONECT   18    3   26                                                       
CONECT   19   10   11   23                                                  
CONECT   20   12   13   23                                                  
CONECT   21   14   15   27                                                  
CONECT   22   23   25   27                                                  
CONECT   23   19   20   22   26                                             
CONECT   24    2   16   17                                                  
CONECT   25   22                                                            
CONECT   26   18   23                                                       
CONECT   27   21   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0041999
HETATM    1  C1  UNL     1      -4.091   2.563  -0.957  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.411   1.376  -0.108  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.619   1.296   1.166  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.307   1.245   1.138  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.489   0.332   0.652  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.056   0.855   0.847  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.080   1.962   1.389  1.00  0.00           O  
HETATM    8  O3  UNL     1       1.034   0.121   0.437  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.358   0.588   0.609  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.941   0.819  -0.743  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.918  -0.236  -1.178  1.00  0.00           C  
HETATM   12  N1  UNL     1       4.939  -0.326  -0.191  1.00  0.00           N  
HETATM   13  C9  UNL     1       5.950   0.676  -0.258  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.502  -0.681   1.113  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.139  -0.296   1.511  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.638   0.123  -0.797  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.085   1.130  -1.607  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.132   1.050  -2.975  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.727  -0.028  -3.578  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.269  -1.015  -2.776  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.234  -0.955  -1.406  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.431  -0.985   1.371  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.975  -1.180   2.596  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.882  -2.430   3.202  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.252  -3.503   2.607  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.710  -3.265   1.363  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.791  -2.026   0.740  1.00  0.00           C  
HETATM   28  H1  UNL     1      -4.832   3.362  -0.881  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.106   2.965  -0.638  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.072   2.268  -2.046  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.486   1.552   0.239  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.473   0.487  -0.713  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.927   2.215   1.759  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.113   0.441   1.745  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.276   1.589   1.106  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.467   1.801  -0.791  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.146   0.869  -1.514  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.456  -1.212  -1.399  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.394   0.130  -2.125  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.753   1.481  -0.985  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.890   0.170  -0.622  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.215   1.130   0.720  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.266  -0.256   1.833  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.668  -1.796   1.214  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.535  -1.243   1.655  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.173   0.127   2.560  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.608   1.994  -1.175  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.709   1.821  -3.598  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.761  -0.086  -4.657  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.741  -1.869  -3.227  1.00  0.00           H  
HETATM   51  H24 UNL     1      -2.662  -1.727  -0.798  1.00  0.00           H  
HETATM   52  H25 UNL     1      -2.475  -0.386   3.139  1.00  0.00           H  
HETATM   53  H26 UNL     1      -2.324  -2.590   4.195  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.176  -4.479   3.072  1.00  0.00           H  
HETATM   55  H28 UNL     1      -0.202  -4.067   0.845  1.00  0.00           H  
HETATM   56  H29 UNL     1      -0.331  -1.901  -0.252  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5
CONECT    5    6   16   22
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   15   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   14
CONECT   13   40   41   42
CONECT   14   15   43   44
CONECT   15   45   46
CONECT   16   17   17   21
CONECT   17   18   47
CONECT   18   19   19   48
CONECT   19   20   49
CONECT   20   21   21   50
CONECT   21   51
CONECT   22   23   23   27
CONECT   23   24   52
CONECT   24   25   25   53
CONECT   25   26   54
CONECT   26   27   27   55
CONECT   27   56
END

HMDB0041999
     RDKit          3D
Propiverine
 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.0906    2.5633   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4114    1.3764   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    1.2957    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    1.2447    1.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    0.3323    0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563    0.8549    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    1.9619    1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.1213    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    0.5883    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.8193   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.2362   -1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390   -0.3260   -0.1913 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505    0.6756   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.6809    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.2965    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6383    0.1232   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854    1.1300   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.0497   -2.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266   -0.0275   -3.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692   -1.0153   -2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.9552   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -0.9851    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751   -1.1799    2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -2.4302    3.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -3.5029    2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104   -3.2647    1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914   -2.0260    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    3.3621   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    2.9649   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0720    2.2678   -2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861    1.5524    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    0.4868   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    2.2150    1.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134    0.4415    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    1.5887    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.8008   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    0.8695   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4558   -1.2118   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    0.1295   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7532    1.4814   -0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8897    0.1704   -0.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2145    1.1304    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656   -0.2557    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.7964    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5347   -1.2434    1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.1270    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    1.9942   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    1.8205   -3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.0865   -4.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.8694   -3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618   -1.7266   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753   -0.3864    3.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -2.5900    4.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -4.4793    3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -4.0670    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -1.9005   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 15  9  1  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 27 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
PROPIVERINE hydrochloride	HMDB
Mictonetten	HMDB
alpha-Diphenyl alpha-N-propoxyacetic acid-4(1-methylpiperidyl)ester	HMDB
Propiverin	HMDB
Detrunorm	HMDB
Mictonorm	HMDB

Chemical Formula

C₂₃H₂₉NO₃

Average Molecular Weight

367.4813

Monoisotopic Molecular Weight

367.214743799

IUPAC Name

1-methylpiperidin-4-yl 2,2-diphenyl-2-propoxyacetate

Traditional Name

detrunorm

CAS Registry Number

60569-19-9

SMILES

CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3

InChI Key

QPCVHQBVMYCJOM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Benzylether
Piperidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diarylmethane (CHEBI:8493 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041999)

Source

Exogenous

Exogenous (HMDB: HMDB0041999)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0064 g/L	ALOGPS
logP	4.16	ALOGPS
logP	4.25	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	8.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.73 m³·mol⁻¹	ChemAxon
Polarizability	41.88 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
DarkChem	[M+H]+	187.183	31661259
DarkChem	[M-H]-	186.623	31661259
DeepCCS	[M+H]+	195.745	30932474
DeepCCS	[M-H]-	193.016	30932474
DeepCCS	[M-2H]-	227.977	30932474
DeepCCS	[M+Na]+	204.267	30932474
AllCCS	[M+H]+	190.0	32859911
AllCCS	[M+H-H2O]+	187.1	32859911
AllCCS	[M+NH4]+	192.7	32859911
AllCCS	[M+Na]+	193.4	32859911
AllCCS	[M-H]-	193.3	32859911
AllCCS	[M+Na-2H]-	193.7	32859911
AllCCS	[M+HCOO]-	194.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.24 minutes	32390414
Predicted by Siyang on May 30, 2022	11.8194 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	50.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1732.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	210.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	199.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	181.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	471.6 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	487.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	446.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1022.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	438.3 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	1295.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	281.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	295.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	263.0 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	10.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propiverine	CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1	2942.3	Standard polar	33892256
Propiverine	CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1	2501.9	Standard non polar	33892256
Propiverine	CCCOC(C(=O)OC1CCN(C)CC1)(C1=CC=CC=C1)C1=CC=CC=C1	2550.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propiverine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1190000000-eef1e2fe37269ab08043	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propiverine 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 - Propiverine 10V, Positive-QTOF	splash10-014i-5129000000-a6b4553be5142b2f791c	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiverine 20V, Positive-QTOF	splash10-0005-9122000000-523b4379c65270bf2dbf	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiverine 40V, Positive-QTOF	splash10-000f-9410000000-2ca76ddb3c4580c02e3d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiverine 10V, Negative-QTOF	splash10-014i-1329000000-39c6e12426211a6f01a7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiverine 20V, Negative-QTOF	splash10-0329-4549000000-92107c9d826a8a43ceed	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiverine 40V, Negative-QTOF	splash10-001i-8920000000-d53933f131a5efacb30e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiverine 10V, Positive-QTOF	splash10-0690-0009000000-96d1be28f0e83db7d650	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiverine 20V, Positive-QTOF	splash10-004i-1297000000-291e6d6d12b9c3efa0d6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiverine 40V, Positive-QTOF	splash10-014j-6910000000-5511053bf1373fc27076	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiverine 10V, Negative-QTOF	splash10-00or-0195000000-788ccc97f810df86d430	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiverine 20V, Negative-QTOF	splash10-016s-2952000000-5432a2a599a5c413c991	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propiverine 40V, Negative-QTOF	splash10-000t-0940000000-f79eb87f752426c8ab89	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12278

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4773

KEGG Compound ID

C07852

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propiverine

METLIN ID

Not Available

PubChem Compound

4942

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

Showing metabocard for Propiverine (HMDB0041999)

MOL for HMDB0041999 (Propiverine)

3D MOL for HMDB0041999 (Propiverine)

3D SDF for HMDB0041999 (Propiverine)

3D-SDF for HMDB0041999 (Propiverine)

PDB for HMDB0041999 (Propiverine)

3D PDB for HMDB0041999 (Propiverine)

SMILES for HMDB0041999 (Propiverine)

INCHI for HMDB0041999 (Propiverine)

Structure for HMDB0041999 (Propiverine)

3D Structure for HMDB0041999 (Propiverine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra