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 17:04:21 UTC

Update Date

2021-09-26 23:12:18 UTC

HMDB ID

HMDB0256556

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pinacidil

Description

Pinacidil belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review very few articles have been published on Pinacidil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pinacidil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pinacidil 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

HMDB0256556
     RDKit          3D
Pinacidil
 37 37  0  0  0  0  0  0  0  0999 V2000
   -2.1901   -1.4039    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -0.6032    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    0.0931    0.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -0.6681    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -0.8410    2.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -1.5511    3.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -2.1487    3.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -1.2196    0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.5144   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.7533    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    1.5211    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    1.0357   -0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -0.1969   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.9879   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    0.3570   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    1.3630    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    1.0652   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -0.4013   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -1.9046    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   -2.2420    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -0.7991    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -1.3079   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    1.1241    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    1.1961    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    2.5038    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    1.5944   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -0.6178   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -1.9863   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    0.8054    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    2.1045    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171    1.8292    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    2.1584   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    0.9879   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    0.5965   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111   -0.6913   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -1.3086   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.3052   -1.5874 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  2  3
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
M  END


  Mrv1572004011621322D          

 18 18  0  0  0  0            999 V2000
   -0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  3  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  4  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256556

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=NC#N)N=C1C=CNC=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)

> <INCHI_KEY>
IVVNZDGDKPTYHK-UHFFFAOYSA-N

> <FORMULA>
C13H19N5

> <MOLECULAR_WEIGHT>
245.33

> <EXACT_MASS>
245.164045632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.759185772833924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-cyano-N-(1,4-dihydropyridin-4-ylidene)-N'-(3,3-dimethylbutan-2-yl)guanidine

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.1461818046666656

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.981144181735214

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.949803002335813

> <JCHEM_PKA_STRONGEST_BASIC>
7.480630155803057

> <JCHEM_POLAR_SURFACE_AREA>
72.57

> <JCHEM_REFRACTIVITY>
73.2866

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-cyano-N'-(3,3-dimethylbutan-2-yl)-N-(1H-pyridin-4-ylidene)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256556
     RDKit          3D
Pinacidil
 37 37  0  0  0  0  0  0  0  0999 V2000
   -2.1901   -1.4039    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -0.6032    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    0.0931    0.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -0.6681    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -0.8410    2.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -1.5511    3.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -2.1487    3.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -1.2196    0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.5144   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.7533    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    1.5211    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    1.0357   -0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -0.1969   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.9879   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    0.3570   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    1.3630    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    1.0652   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -0.4013   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -1.9046    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   -2.2420    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -0.7991    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -1.3079   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    1.1241    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    1.1961    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    2.5038    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    1.5944   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -0.6178   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -1.9863   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    0.8054    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    2.1045    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171    1.8292    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    2.1584   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    0.9879   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    0.5965   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111   -0.6913   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -1.3086   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.3052   -1.5874 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  2  3
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
M  END

HEADER    PROTEIN                                 01-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-APR-16         0                                  
HETATM    1  C   UNK     0      -1.334   2.695   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.897  -0.949   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.437   1.719   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -3.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -3.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   3.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.385   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001   4.235   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       2.667  -4.235   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       1.334   2.695   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       0.000   0.385   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.667   0.385   0.000  0.00  0.00           N+0
CONECT    1   10                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   15                                                       
CONECT    8    6   15                                                       
CONECT    9   14   16                                                       
CONECT   10    1   13   17                                                  
CONECT   11    5    6   18                                                  
CONECT   12   16   17   18                                                  
CONECT   13    2    3    4   10                                             
CONECT   14    9                                                            
CONECT   15    7    8                                                       
CONECT   16    9   12                                                       
CONECT   17   10   12                                                       
CONECT   18   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0256556
HETATM    1  C1  UNL     1      -2.190  -1.404   1.234  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.610  -0.603   0.104  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.442   0.093   0.551  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.651  -0.668   1.048  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.675  -0.841   2.344  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.658  -1.551   3.003  1.00  0.00           C  
HETATM    7  N3  UNL     1       2.481  -2.149   3.562  1.00  0.00           N  
HETATM    8  N4  UNL     1       1.666  -1.220   0.233  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.714  -0.514  -0.006  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.859   0.753   0.514  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.969   1.521   0.270  1.00  0.00           C  
HETATM   12  N5  UNL     1       4.973   1.036  -0.507  1.00  0.00           N  
HETATM   13  C8  UNL     1       4.858  -0.197  -1.027  1.00  0.00           C  
HETATM   14  C9  UNL     1       3.746  -0.988  -0.794  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.598   0.357  -0.506  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.118   1.363   0.492  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.881   1.065  -1.638  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.813  -0.401  -1.020  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.138  -1.905   0.934  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.471  -2.242   1.435  1.00  0.00           H  
HETATM   21  H3  UNL     1      -2.305  -0.799   2.148  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.308  -1.308  -0.699  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.327   1.124   0.540  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.089   1.196   1.144  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.050   2.504   0.690  1.00  0.00           H  
HETATM   26  H8  UNL     1       5.833   1.594  -0.713  1.00  0.00           H  
HETATM   27  H9  UNL     1       5.629  -0.618  -1.647  1.00  0.00           H  
HETATM   28  H10 UNL     1       3.650  -1.986  -1.213  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.497   0.805   1.385  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.360   2.104   0.787  1.00  0.00           H  
HETATM   31  H13 UNL     1      -4.017   1.829   0.035  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.114   2.158  -1.637  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.774   0.988  -1.540  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.129   0.596  -2.623  1.00  0.00           H  
HETATM   35  H17 UNL     1      -4.411  -0.691  -0.116  1.00  0.00           H  
HETATM   36  H18 UNL     1      -3.545  -1.309  -1.577  1.00  0.00           H  
HETATM   37  H19 UNL     1      -4.453   0.305  -1.587  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   15   22
CONECT    3    4   23
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7    7
CONECT    8    9    9
CONECT    9   10   14
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   28
CONECT   15   16   17   18
CONECT   16   29   30   31
CONECT   17   32   33   34
CONECT   18   35   36   37
END

HMDB0256556
     RDKit          3D
Pinacidil
 37 37  0  0  0  0  0  0  0  0999 V2000
   -2.1901   -1.4039    1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -0.6032    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4418    0.0931    0.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -0.6681    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -0.8410    2.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577   -1.5511    3.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -2.1487    3.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659   -1.2196    0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.5144   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8587    0.7533    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689    1.5211    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    1.0357   -0.5073 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -0.1969   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.9879   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977    0.3570   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    1.3630    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813    1.0652   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127   -0.4013   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -1.9046    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713   -2.2420    1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047   -0.7991    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -1.3079   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    1.1241    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    1.1961    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    2.5038    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    1.5944   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6293   -0.6178   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499   -1.9863   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    0.8054    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    2.1045    0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171    1.8292    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138    2.1584   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743    0.9879   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294    0.5965   -2.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111   -0.6913   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5447   -1.3086   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.3052   -1.5874 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  2  3
  5  6  1  0
  6  7  3  0
  4  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  2 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 14  9  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
 17 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 18 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pinacidil anhydrous	MeSH
Anhydrous, pinacidil	MeSH
Pinacidil	MeSH
Pindac	MeSH

Chemical Formula

C₁₃H₁₉N₅

Average Molecular Weight

245.33

Monoisotopic Molecular Weight

245.164045632

IUPAC Name

N''-cyano-N-(1,4-dihydropyridin-4-ylidene)-N'-(3,3-dimethylbutan-2-yl)guanidine

Traditional Name

N''-cyano-N'-(3,3-dimethylbutan-2-yl)-N-(1H-pyridin-4-ylidene)guanidine

CAS Registry Number

Not Available

SMILES

CC(NC(=NC#N)N=C1C=CNC=C1)C(C)(C)C

InChI Identifier

InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)

InChI Key

IVVNZDGDKPTYHK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Guanidine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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 (HMDB: HMDB0256556)

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	1.82	ALOGPS
logP	2.15	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	15.95	ChemAxon
pKa (Strongest Basic)	7.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.57 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.29 m³·mol⁻¹	ChemAxon
Polarizability	26.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	161.966	30932474
DeepCCS	[M-H]-	159.608	30932474
DeepCCS	[M-2H]-	192.494	30932474
DeepCCS	[M+Na]+	168.059	30932474
AllCCS	[M+H]+	156.8	32859911
AllCCS	[M+H-H2O]+	153.3	32859911
AllCCS	[M+NH4]+	160.0	32859911
AllCCS	[M+Na]+	160.9	32859911
AllCCS	[M-H]-	161.6	32859911
AllCCS	[M+Na-2H]-	162.0	32859911
AllCCS	[M+HCOO]-	162.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.66 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0468 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.12 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	716.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	238.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	79.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	147.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	328.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	311.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	238.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	687.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.3 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	676.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	233.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	467.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	400.5 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	26.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pinacidil	CC(NC(=NC#N)N=C1C=CNC=C1)C(C)(C)C	2814.5	Standard polar	33892256
Pinacidil	CC(NC(=NC#N)N=C1C=CNC=C1)C(C)(C)C	1974.1	Standard non polar	33892256
Pinacidil	CC(NC(=NC#N)N=C1C=CNC=C1)C(C)(C)C	2170.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pinacidil,1TMS,isomer #1	CC(N(C(=NC#N)N=C1C=C[NH]C=C1)[Si](C)(C)C)C(C)(C)C	2046.7	Semi standard non polar	33892256
Pinacidil,1TMS,isomer #1	CC(N(C(=NC#N)N=C1C=C[NH]C=C1)[Si](C)(C)C)C(C)(C)C	2135.3	Standard non polar	33892256
Pinacidil,1TMS,isomer #1	CC(N(C(=NC#N)N=C1C=C[NH]C=C1)[Si](C)(C)C)C(C)(C)C	3069.2	Standard polar	33892256
Pinacidil,1TMS,isomer #2	CC(NC(=NC#N)N=C1C=CN([Si](C)(C)C)C=C1)C(C)(C)C	2247.7	Semi standard non polar	33892256
Pinacidil,1TMS,isomer #2	CC(NC(=NC#N)N=C1C=CN([Si](C)(C)C)C=C1)C(C)(C)C	2292.7	Standard non polar	33892256
Pinacidil,1TMS,isomer #2	CC(NC(=NC#N)N=C1C=CN([Si](C)(C)C)C=C1)C(C)(C)C	3208.1	Standard polar	33892256
Pinacidil,2TMS,isomer #1	CC(N(C(=NC#N)N=C1C=CN([Si](C)(C)C)C=C1)[Si](C)(C)C)C(C)(C)C	2209.6	Semi standard non polar	33892256
Pinacidil,2TMS,isomer #1	CC(N(C(=NC#N)N=C1C=CN([Si](C)(C)C)C=C1)[Si](C)(C)C)C(C)(C)C	2339.7	Standard non polar	33892256
Pinacidil,2TMS,isomer #1	CC(N(C(=NC#N)N=C1C=CN([Si](C)(C)C)C=C1)[Si](C)(C)C)C(C)(C)C	3071.2	Standard polar	33892256
Pinacidil,1TBDMS,isomer #1	CC(N(C(=NC#N)N=C1C=C[NH]C=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	2276.0	Semi standard non polar	33892256
Pinacidil,1TBDMS,isomer #1	CC(N(C(=NC#N)N=C1C=C[NH]C=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	2361.2	Standard non polar	33892256
Pinacidil,1TBDMS,isomer #1	CC(N(C(=NC#N)N=C1C=C[NH]C=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	3131.9	Standard polar	33892256
Pinacidil,1TBDMS,isomer #2	CC(NC(=NC#N)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1)C(C)(C)C	2446.0	Semi standard non polar	33892256
Pinacidil,1TBDMS,isomer #2	CC(NC(=NC#N)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1)C(C)(C)C	2464.2	Standard non polar	33892256
Pinacidil,1TBDMS,isomer #2	CC(NC(=NC#N)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1)C(C)(C)C	3317.8	Standard polar	33892256
Pinacidil,2TBDMS,isomer #1	CC(N(C(=NC#N)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	2647.8	Semi standard non polar	33892256
Pinacidil,2TBDMS,isomer #1	CC(N(C(=NC#N)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	2730.1	Standard non polar	33892256
Pinacidil,2TBDMS,isomer #1	CC(N(C(=NC#N)N=C1C=CN([Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C(C)(C)C	3193.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pinacidil GC-MS (Non-derivatized) - 70eV, Positive	splash10-053g-9710000000-dcb1e96f408ad72d9b60	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinacidil 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinacidil LC-ESI-qTof , Positive-QTOF	splash10-0002-2790000000-b4614b7b3adabc514ad4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinacidil LC-ESI-qTof , Positive-QTOF	splash10-00dj-5901100000-3131ef3fa766db3846ca	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinacidil , positive-QTOF	splash10-0002-2790000000-b4614b7b3adabc514ad4	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinacidil , positive-QTOF	splash10-00dj-5901100000-3131ef3fa766db3846ca	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinacidil 35V, Positive-QTOF	splash10-00dj-4900000000-6ea0e6ec43e761e2026b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pinacidil 35V, Negative-QTOF	splash10-0006-9010000000-e89fa35b9369d57543f7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinacidil 10V, Positive-QTOF	splash10-0002-0390000000-6bf762d0ab9f22a1561d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinacidil 20V, Positive-QTOF	splash10-0002-4790000000-7fc7462e875e95e7b94b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinacidil 40V, Positive-QTOF	splash10-015j-9800000000-1655d3cf0c0c6f514d15	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinacidil 10V, Negative-QTOF	splash10-0006-1190000000-9c5fa083e1d0b2e2a8f8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinacidil 20V, Negative-QTOF	splash10-0006-5490000000-46e51af8013203dbd898	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinacidil 40V, Negative-QTOF	splash10-0006-9500000000-02232c7eb43a7b09b6bd	2017-07-26	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

DB06762

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4660

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pinacidil

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Pinacidil (HMDB0256556)

MOL for HMDB0256556 (Pinacidil)

3D MOL for HMDB0256556 (Pinacidil)

3D SDF for HMDB0256556 (Pinacidil)

3D-SDF for HMDB0256556 (Pinacidil)

PDB for HMDB0256556 (Pinacidil)

3D PDB for HMDB0256556 (Pinacidil)

SMILES for HMDB0256556 (Pinacidil)

INCHI for HMDB0256556 (Pinacidil)

Structure for HMDB0256556 (Pinacidil)

3D Structure for HMDB0256556 (Pinacidil)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra