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Showing metabocard for Propionylcholine (HMDB0013305)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-11-30 15:52:38 UTC
Update Date2020-02-26 21:38:27 UTC
HMDB IDHMDB0013305
Secondary Accession Numbers
  • HMDB13305
Metabolite Identification
Common NamePropionylcholine
DescriptionPropionylcholine (PCh) is a choline derivative, which can be hydrolyzed to generate propionic acid and choline (Ch), a precursor of acetylcholine (ACh), an important neurotransmitter, synthesis. Considerable interest is dealing with the developing biosensors for Ch and acetylcholine detections by using cholinesterase PCh can be used for surface modification for fabrication of biosensors.
Structure
Data?1582753107
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013305 (Propionylcholine)

  Mrv1652303102016522D          

 11 10  0  0  0  0            999 V2000
    8.3488   -9.7574    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4922   -9.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633   -9.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344  -10.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363   -9.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613  -10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778   -9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067   -9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9212   -9.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067  -10.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357   -9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
M  CHG  1   1   1
M  END
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3D MOL for HMDB0013305 (Propionylcholine)

HMDB0013305
     RDKit          3D
Propionylcholine
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.4963    0.4004    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -0.8754    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.4546   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -0.8355   -1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.3499    0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.7600    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.4070    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -0.0308    0.0631 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4956   -0.7334   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -0.4433    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    1.3756   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    0.7766   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    0.1961    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    1.1119    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -1.6241   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -1.3343    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    1.5273    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    1.2855   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.8874    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -1.1527   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.0763   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.5598   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -0.0032   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    0.1740    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.2809    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -1.5203    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    1.9375    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    1.8273   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579    1.4966   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  CHG  1   8   1
M  END
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3D SDF for HMDB0013305 (Propionylcholine)

  Mrv1652303102016522D          

 11 10  0  0  0  0            999 V2000
    8.3488   -9.7574    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.4922   -9.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633   -9.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344  -10.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363   -9.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613  -10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7778   -9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067   -9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9212   -9.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067  -10.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357   -9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
HMDB0013305

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18NO2/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1

> <INCHI_KEY>
VVQZRZCFJJZEKN-UHFFFAOYSA-N

> <FORMULA>
C8H18NO2

> <MOLECULAR_WEIGHT>
160.234

> <EXACT_MASS>
160.133753825

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.71362849863546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-(propanoyloxy)ethyl]azanium

> <ALOGPS_LOGP>
-2.74

> <JCHEM_LOGP>
-3.5206079054717456

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.044121784396646

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-methylacetylcholine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0013305 (Propionylcholine)

HMDB0013305
     RDKit          3D
Propionylcholine
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.4963    0.4004    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -0.8754    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.4546   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -0.8355   -1.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.3499    0.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2304    0.7600    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.4070    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831   -0.0308    0.0631 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.4956   -0.7334   -1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113   -0.4433    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    1.3756   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    0.7766   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5225    0.1961    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9758    1.1119    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -1.6241   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297   -1.3343    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0257    1.5273    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447    1.2855   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.8874    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3343   -1.1527   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.0763   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896   -1.5598   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -0.0032   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534    0.1740    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.2809    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -1.5203    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    1.9375    0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    1.8273   -0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3579    1.4966   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  CHG  1   8   1
M  END
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PDB for HMDB0013305 (Propionylcholine)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  N   UNK     0      15.584 -18.214   0.000  0.00  0.00           N+1
HETATM    2  O   UNK     0      19.585 -17.444   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.918 -17.444   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.251 -18.984   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.814 -16.880   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.354 -19.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.252 -18.214   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.919 -18.214   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.253 -17.444   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      20.919 -19.754   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      23.587 -18.214   0.000  0.00  0.00           C+0
CONECT    1    3    4    5    6                                             
CONECT    2    7    8                                                       
CONECT    3    1    7                                                       
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    1                                                            
CONECT    7    2    3                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0013305 (Propionylcholine)

COMPND    HMDB0013305
HETATM    1  C1  UNL     1       4.496   0.400   0.044  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.641  -0.875   0.094  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.254  -0.455  -0.222  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.716  -0.835  -1.282  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.541   0.350   0.630  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.230   0.760   0.365  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.714  -0.407   0.335  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.083  -0.031   0.063  1.00  0.00           N1+
HETATM    9  C6  UNL     1      -2.496  -0.733  -1.142  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.911  -0.443   1.195  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.285   1.376  -0.103  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.414   0.777  -0.996  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.523   0.196   0.387  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.976   1.112   0.757  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.985  -1.624  -0.656  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.630  -1.334   1.103  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.026   1.527   1.161  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.245   1.286  -0.649  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.626  -0.887   1.358  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.334  -1.153  -0.391  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.539  -1.076  -1.063  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.790  -1.560  -1.378  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.402  -0.003  -1.968  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.553   0.174   2.071  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.975  -0.281   1.000  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.661  -1.520   1.380  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.196   1.937   0.850  1.00  0.00           H  
HETATM   28  H17 UNL     1      -1.702   1.827  -0.911  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.358   1.497  -0.414  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   10   11
CONECT    9   21   22   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0013305 (Propionylcholine)

CCC(=O)OCC[N+](C)(C)C
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INCHI for HMDB0013305 (Propionylcholine)

InChI=1S/C8H18NO2/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Propionylcholine chlorideMeSH
Propionylcholine iodideMeSH
Propionylcholine tosylateMeSH
PChHMDB
PropionylcholineMeSH
Chemical FormulaC8H18NO2
Average Molecular Weight160.234
Monoisotopic Molecular Weight160.133753825
IUPAC Nametrimethyl[2-(propanoyloxy)ethyl]azanium
Traditional Nameβ-methylacetylcholine
CAS Registry NumberNot Available
SMILES
CCC(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C8H18NO2/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1
InChI KeyVVQZRZCFJJZEKN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentAcyl cholines
Alternative Parents
Substituents
  • Acyl choline
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029372
KNApSAcK IDNot Available
Chemspider ID68136
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75612
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available