Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:54:45 UTC

Update Date

2021-09-26 23:00:14 UTC

HMDB ID

HMDB0249401

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-

Description

Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-, also known as ipratropium or N-isopropylatropine, belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain. Based on a literature review very few articles have been published on Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0249401
     RDKit          3D
Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-
 33 33  0  0  0  0  0  0  0  0999 V2000
    2.9878    0.0420    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -0.0663   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -1.4882   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    0.3937   -0.3173 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -0.8831    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.6355    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    0.5781    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    1.2041    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    0.4869   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.0303   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.0052   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    0.8653   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.4515   -1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    2.2252   -0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -0.8458    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834    0.9585    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    0.0901    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -2.1367    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -1.5639   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -1.9381   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.9004    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -1.8473   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    0.4145    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    1.3165    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    1.3813    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    2.2468    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -0.4092    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    1.1882   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447   -0.3757   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    0.9277   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.3426   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777   -1.9102   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    2.5478    0.3606 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  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
M  END


  Mrv1652309112105552D          

 14 14  0  0  0  0            999 V2000
   -0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249401

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(SCN1CCCCC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H19NO2S/c1-10(2,9(12)13)14-8-11-6-4-3-5-7-11/h3-8H2,1-2H3,(H,12,13)

> <INCHI_KEY>
NEHWDLUEJCEYRF-UHFFFAOYSA-N

> <FORMULA>
C10H19NO2S

> <MOLECULAR_WEIGHT>
217.33

> <EXACT_MASS>
217.11365003

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
24.51117226428685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-{[(piperidin-1-yl)methyl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.7651869757394097

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.08730257670278

> <JCHEM_PKA_STRONGEST_BASIC>
7.789018897715886

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
59.63610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-[(piperidin-1-ylmethyl)sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249401
     RDKit          3D
Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-
 33 33  0  0  0  0  0  0  0  0999 V2000
    2.9878    0.0420    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -0.0663   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -1.4882   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    0.3937   -0.3173 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -0.8831    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.6355    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    0.5781    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    1.2041    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    0.4869   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.0303   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.0052   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    0.8653   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.4515   -1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    2.2252   -0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -0.8458    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834    0.9585    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    0.0901    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -2.1367    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -1.5639   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -1.9381   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.9004    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -1.8473   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    0.4145    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    1.3165    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    1.3813    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    2.2468    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -0.4092    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    1.1882   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447   -0.3757   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    0.9277   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.3426   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777   -1.9102   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    2.5478    0.3606 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  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.540   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       0.000   4.620   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0249401
HETATM    1  C1  UNL     1       2.988   0.042   1.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.706  -0.066  -0.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.868  -1.488  -0.540  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.950   0.394  -0.317  1.00  0.00           S  
HETATM    5  C4  UNL     1      -0.032  -0.883   0.494  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.447  -0.636   0.414  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.853   0.578   1.015  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.113   1.204   0.609  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.911   0.487  -0.441  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.881   0.030  -1.485  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.047  -1.005  -0.813  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.598   0.865  -0.808  1.00  0.00           C  
HETATM   13  O1  UNL     1       4.425   0.451  -1.656  1.00  0.00           O  
HETATM   14  O2  UNL     1       3.542   2.225  -0.538  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.604  -0.846   1.933  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.483   0.959   1.732  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.079   0.090   1.553  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.161  -2.137   0.326  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.695  -1.564  -1.301  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.984  -1.938  -1.001  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.254  -0.900   1.563  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.201  -1.847  -0.017  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.873   0.415   2.134  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.007   1.317   0.884  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.802   1.381   1.487  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.941   2.247   0.206  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.383  -0.409   0.028  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.636   1.188  -0.876  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.345  -0.376  -2.379  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.231   0.928  -1.683  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.219  -1.343  -1.506  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.678  -1.910  -0.674  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.860   2.548   0.361  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   12
CONECT    3   18   19   20
CONECT    4    5
CONECT    5    6   21   22
CONECT    6    7   11
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31   32
CONECT   12   13   13   14
CONECT   14   33
END

HMDB0249401
     RDKit          3D
Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-
 33 33  0  0  0  0  0  0  0  0999 V2000
    2.9878    0.0420    1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -0.0663   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -1.4882   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    0.3937   -0.3173 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -0.8831    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.6355    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531    0.5781    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128    1.2041    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    0.4869   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809    0.0303   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468   -1.0052   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979    0.8653   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.4515   -1.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    2.2252   -0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -0.8458    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834    0.9585    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    0.0901    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -2.1367    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6953   -1.5639   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838   -1.9381   -1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.9004    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -1.8473   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    0.4145    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    1.3165    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022    1.3813    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    2.2468    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -0.4092    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    1.1882   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447   -0.3757   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    0.9277   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -1.3426   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777   -1.9102   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8599    2.5478    0.3606 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  1  0
  9 10  1  0
 10 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 14 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ipratropium	HMDB
Ipratropium bromide	HMDB
N-Isopropylatropine	HMDB
(endo,Syn)-(+-)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-(1-methylethyl)-8-azoniabicyclo(3.2.1)octane	HMDB
Itrop	HMDB
Atrovent	HMDB
Ipratropium bromide monohydrate	HMDB
Ipratropium bromide, (endo,anti)-isomer	HMDB
N Isopropylatropine	HMDB
Ipratropium bromide anhydrous	HMDB
Ipratropium bromide, (exo,syn)-isomer	HMDB
Ipratropium bromide, endo-isomer	HMDB

Chemical Formula

C₁₀H₁₉NO₂S

Average Molecular Weight

217.33

Monoisotopic Molecular Weight

217.11365003

IUPAC Name

2-methyl-2-{[(piperidin-1-yl)methyl]sulfanyl}propanoic acid

Traditional Name

2-methyl-2-[(piperidin-1-ylmethyl)sulfanyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(SCN1CCCCC1)C(O)=O

InChI Identifier

InChI=1S/C10H19NO2S/c1-10(2,9(12)13)14-8-11-6-4-3-5-7-11/h3-8H2,1-2H3,(H,12,13)

InChI Key

NEHWDLUEJCEYRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heterocyclic fatty acids. These are fatty acids containing a heterocyclic attached to the acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Heterocyclic fatty acids

Alternative Parents

Substituents

Branched fatty acid
Heterocyclic fatty acid
Piperidine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Hemithioaminal
Sulfenyl compound
Dialkylthioether
Organoheterocyclic compound
Azacycle
Organosulfur compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	0.65	ALOGPS
logP	-0.77	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	7.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	59.64 m³·mol⁻¹	ChemAxon
Polarizability	24.51 Å³	ChemAxon
Number of Rings	1	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+H]+	146.366	30932474
DeepCCS	[M-H]-	142.425	30932474
DeepCCS	[M-2H]-	179.821	30932474
DeepCCS	[M+Na]+	155.485	30932474
AllCCS	[M+H]+	146.6	32859911
AllCCS	[M+H-H2O]+	143.0	32859911
AllCCS	[M+NH4]+	150.0	32859911
AllCCS	[M+Na]+	151.0	32859911
AllCCS	[M-H]-	152.0	32859911
AllCCS	[M+Na-2H]-	153.2	32859911
AllCCS	[M+HCOO]-	154.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-	CC(C)(SCN1CCCCC1)C(O)=O	2375.6	Standard polar	33892256
Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-	CC(C)(SCN1CCCCC1)C(O)=O	1592.0	Standard non polar	33892256
Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-	CC(C)(SCN1CCCCC1)C(O)=O	1633.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9100000000-463edaed08f2f741946c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- 10V, Positive-QTOF	splash10-00kb-9360000000-7c49d622d2cdda787dda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- 20V, Positive-QTOF	splash10-0005-9300000000-01259d11cf3f580ff3e8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- 40V, Positive-QTOF	splash10-0002-9100000000-c7bac26d3db3026c173c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- 10V, Negative-QTOF	splash10-0159-3960000000-4a8b76a9cfe2e95f48c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- 20V, Negative-QTOF	splash10-0089-9500000000-88c7e1f0bf1e8dd179a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- 40V, Negative-QTOF	splash10-00ai-9100000000-143a6a42fa02b1cb414d	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2288357

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3021749

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Propionic acid, 2-methyl-2-((piperidinomethyl)thio)- (HMDB0249401)

MOL for HMDB0249401 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

3D MOL for HMDB0249401 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

3D SDF for HMDB0249401 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

3D-SDF for HMDB0249401 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

PDB for HMDB0249401 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

3D PDB for HMDB0249401 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

SMILES for HMDB0249401 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

INCHI for HMDB0249401 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

Structure for HMDB0249401 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

3D Structure for HMDB0249401 (Propionic acid, 2-methyl-2-((piperidinomethyl)thio)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra