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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:39:59 UTC

Update Date

2021-09-26 22:59:52 UTC

HMDB ID

HMDB0249173

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-

Description

3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- 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 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-pyridinecarboximidamide, n-(2-hydroxy-3-(1-piperidinyl)propoxy)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- 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

HMDB0249173
     RDKit          3D
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-
 42 43  0  0  0  0  0  0  0  0999 V2000
    2.7476   -2.1403    0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.8095    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    0.0874    0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    1.1473    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.2612   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    1.1426    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.1122    0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.0206   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.4542   -0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.7936    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   -0.1464    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278   -0.2293    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    0.2764   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.3098   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -0.5332   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -1.5160   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719   -1.1833   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958    0.1801   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    1.1202   -0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.7959   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.3459    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -2.8996   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    2.2684   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.4906   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    0.4364    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    2.8376    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -0.4296   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -0.8523    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.6525    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172    1.8158    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.1515    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    0.2157    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946   -1.2932   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5204    0.3529    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -0.0556   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    1.3932   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   -0.1308   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.3749   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -2.5660   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -1.9356   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    0.4853   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    1.5626    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  9  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
M  END

  Mrv1652309112105402D          

 20 21  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   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   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  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
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249173

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=NOCC(O)CN1CCCCC1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)

> <INCHI_KEY>
MVLOQULXIYSERZ-UHFFFAOYSA-N

> <FORMULA>
C14H22N4O2

> <MOLECULAR_WEIGHT>
278.356

> <EXACT_MASS>
278.174275964

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.007284538397784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[2-hydroxy-3-(piperidin-1-yl)propoxy]pyridine-3-carboximidamide

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.2894965706666667

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004863961211296

> <JCHEM_PKA_STRONGEST_BASIC>
9.136528099979458

> <JCHEM_POLAR_SURFACE_AREA>
83.97

> <JCHEM_REFRACTIVITY>
77.5292

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[2-hydroxy-3-(piperidin-1-yl)propoxy]pyridine-3-carboximidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249173
     RDKit          3D
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-
 42 43  0  0  0  0  0  0  0  0999 V2000
    2.7476   -2.1403    0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.8095    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    0.0874    0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    1.1473    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.2612   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    1.1426    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.1122    0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.0206   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.4542   -0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.7936    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   -0.1464    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278   -0.2293    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    0.2764   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.3098   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -0.5332   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -1.5160   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719   -1.1833   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958    0.1801   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    1.1202   -0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.7959   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.3459    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -2.8996   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    2.2684   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.4906   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    0.4364    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    2.8376    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -0.4296   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -0.8523    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.6525    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172    1.8158    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.1515    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    0.2157    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946   -1.2932   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5204    0.3529    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -0.0556   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    1.3932   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   -0.1308   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.3749   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -2.5660   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -1.9356   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    0.4853   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    1.5626    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  9  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      13.337  -7.700   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.336  -5.390   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   12                                                            
CONECT   20    8                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0249173
HETATM    1  N1  UNL     1       2.748  -2.140   0.387  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.148  -0.809   0.127  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.382   0.087   0.146  1.00  0.00           N  
HETATM    4  O1  UNL     1       1.713   1.147   0.126  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.575   1.261  -0.842  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.613   1.143   0.105  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.785   2.112   0.970  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.515   0.021  -0.241  1.00  0.00           C  
HETATM    9  N3  UNL     1      -2.849   0.454  -0.478  1.00  0.00           N  
HETATM   10  C5  UNL     1      -3.467   0.794   0.811  1.00  0.00           C  
HETATM   11  C6  UNL     1      -4.565  -0.146   1.156  1.00  0.00           C  
HETATM   12  C7  UNL     1      -5.628  -0.229   0.073  1.00  0.00           C  
HETATM   13  C8  UNL     1      -5.067   0.276  -1.249  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.651  -0.310  -1.356  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.624  -0.533  -0.064  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.533  -1.516  -0.169  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.872  -1.183  -0.270  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.196   0.180  -0.255  1.00  0.00           C  
HETATM   19  N4  UNL     1       6.240   1.120  -0.146  1.00  0.00           N  
HETATM   20  C14 UNL     1       4.948   0.796  -0.051  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.294  -2.346   1.327  1.00  0.00           H  
HETATM   22  H2  UNL     1       2.880  -2.900  -0.280  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.706   2.268  -1.270  1.00  0.00           H  
HETATM   24  H4  UNL     1       0.629   0.491  -1.591  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.084   0.436   0.994  1.00  0.00           H  
HETATM   26  H6  UNL     1      -1.394   2.838   0.702  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.165  -0.430  -1.237  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.450  -0.852   0.462  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.687   0.653   1.624  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.817   1.816   0.747  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.134  -1.152   1.373  1.00  0.00           H  
HETATM   32  H12 UNL     1      -5.071   0.216   2.073  1.00  0.00           H  
HETATM   33  H13 UNL     1      -5.895  -1.293  -0.064  1.00  0.00           H  
HETATM   34  H14 UNL     1      -6.520   0.353   0.305  1.00  0.00           H  
HETATM   35  H15 UNL     1      -5.686  -0.056  -2.061  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.920   1.393  -1.181  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.354  -0.131  -2.413  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.677  -1.375  -1.076  1.00  0.00           H  
HETATM   39  H19 UNL     1       5.244  -2.566  -0.168  1.00  0.00           H  
HETATM   40  H20 UNL     1       7.644  -1.936  -0.347  1.00  0.00           H  
HETATM   41  H21 UNL     1       8.234   0.485  -0.322  1.00  0.00           H  
HETATM   42  H22 UNL     1       4.216   1.563   0.045  1.00  0.00           H  
CONECT    1    2   21   22
CONECT    2    3    3   15
CONECT    3    4
CONECT    4    5
CONECT    5    6   23   24
CONECT    6    7    8   25
CONECT    7   26
CONECT    8    9   27   28
CONECT    9   10   14
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   37   38
CONECT   15   16   16   20
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19   41
CONECT   19   20   20
CONECT   20   42
END

HMDB0249173
     RDKit          3D
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-
 42 43  0  0  0  0  0  0  0  0999 V2000
    2.7476   -2.1403    0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.8095    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    0.0874    0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7126    1.1473    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.2612   -0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    1.1426    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    2.1122    0.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    0.0206   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.4542   -0.4784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.7936    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646   -0.1464    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6278   -0.2293    0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    0.2764   -1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.3098   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -0.5332   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -1.5160   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719   -1.1833   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958    0.1801   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402    1.1202   -0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.7959   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2938   -2.3459    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -2.8996   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    2.2684   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288    0.4906   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    0.4364    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    2.8376    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -0.4296   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -0.8523    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    0.6525    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172    1.8158    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.1515    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    0.2157    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946   -1.2932   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5204    0.3529    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864   -0.0556   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    1.3932   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   -0.1308   -2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.3749   -1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435   -2.5660   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -1.9356   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    0.4853   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2157    1.5626    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  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
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 14  9  1  0
 20 15  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂N₄O₂

Average Molecular Weight

278.356

Monoisotopic Molecular Weight

278.174275964

IUPAC Name

N'-[2-hydroxy-3-(piperidin-1-yl)propoxy]pyridine-3-carboximidamide

Traditional Name

N'-[2-hydroxy-3-(piperidin-1-yl)propoxy]pyridine-3-carboximidamide

CAS Registry Number

Not Available

SMILES

NC(=NOCC(O)CN1CCCCC1)C1=CN=CC=C1

InChI Identifier

InChI=1S/C14H22N4O2/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17)

InChI Key

MVLOQULXIYSERZ-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

Piperidine
Pyridine
Heteroaromatic compound
1,2-aminoalcohol
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Amidine
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
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 (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	0.6	ALOGPS
logP	0.29	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.53 m³·mol⁻¹	ChemAxon
Polarizability	30.01 Å³	ChemAxon
Number of Rings	2	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]+	166.924	30932474
DeepCCS	[M-H]-	164.566	30932474
DeepCCS	[M-2H]-	197.452	30932474
DeepCCS	[M+Na]+	173.017	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-	NC(=NOCC(O)CN1CCCCC1)C1=CN=CC=C1	2648.3	Standard polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-	NC(=NOCC(O)CN1CCCCC1)C1=CN=CC=C1	2408.1	Standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-	NC(=NOCC(O)CN1CCCCC1)C1=CN=CC=C1	2541.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TMS,isomer #1	C[Si](C)(C)NC(=NOCC(CN1CCCCC1)O[Si](C)(C)C)C1=CC=CN=C1	2442.2	Semi standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TMS,isomer #1	C[Si](C)(C)NC(=NOCC(CN1CCCCC1)O[Si](C)(C)C)C1=CC=CN=C1	2281.7	Standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TMS,isomer #1	C[Si](C)(C)NC(=NOCC(CN1CCCCC1)O[Si](C)(C)C)C1=CC=CN=C1	3452.7	Standard polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TMS,isomer #2	C[Si](C)(C)N(C(=NOCC(O)CN1CCCCC1)C1=CC=CN=C1)[Si](C)(C)C	2446.8	Semi standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TMS,isomer #2	C[Si](C)(C)N(C(=NOCC(O)CN1CCCCC1)C1=CC=CN=C1)[Si](C)(C)C	2407.5	Standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TMS,isomer #2	C[Si](C)(C)N(C(=NOCC(O)CN1CCCCC1)C1=CC=CN=C1)[Si](C)(C)C	3490.2	Standard polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,3TMS,isomer #1	C[Si](C)(C)OC(CON=C(C1=CC=CN=C1)N([Si](C)(C)C)[Si](C)(C)C)CN1CCCCC1	2457.6	Semi standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,3TMS,isomer #1	C[Si](C)(C)OC(CON=C(C1=CC=CN=C1)N([Si](C)(C)C)[Si](C)(C)C)CN1CCCCC1	2434.5	Standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,3TMS,isomer #1	C[Si](C)(C)OC(CON=C(C1=CC=CN=C1)N([Si](C)(C)C)[Si](C)(C)C)CN1CCCCC1	3267.1	Standard polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NOCC(CN1CCCCC1)O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1	2824.2	Semi standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NOCC(CN1CCCCC1)O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1	2622.0	Standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NOCC(CN1CCCCC1)O[Si](C)(C)C(C)(C)C)C1=CC=CN=C1	3558.9	Standard polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=NOCC(O)CN1CCCCC1)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2815.2	Semi standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=NOCC(O)CN1CCCCC1)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	2778.3	Standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=NOCC(O)CN1CCCCC1)C1=CC=CN=C1)[Si](C)(C)C(C)(C)C	3556.6	Standard polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CON=C(C1=CC=CN=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN1CCCCC1	3021.0	Semi standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CON=C(C1=CC=CN=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN1CCCCC1	2951.6	Standard non polar	33892256
3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CON=C(C1=CC=CN=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CN1CCCCC1	3413.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9500000000-495299af6a752eb0b3de	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- GC-MS (TBDMS_1_2) - 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 - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- 10V, Positive-QTOF	splash10-004i-0090000000-bf67f716a3edf5f6fd03	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- 20V, Positive-QTOF	splash10-01t9-1390000000-d66cc5fada5dda9b13c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- 40V, Positive-QTOF	splash10-0002-9620000000-2f0e0ef890067564df69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- 10V, Negative-QTOF	splash10-004i-0090000000-80f4f18c437b3a2b52ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- 20V, Negative-QTOF	splash10-004i-2890000000-f873e5ae3c4b5e8f3ad0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- 40V, Negative-QTOF	splash10-0006-9210000000-71c8457c06b3072d7e4f	2021-10-12	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

7992854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9817104

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 3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)- (HMDB0249173)

MOL for HMDB0249173 (3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-)

3D MOL for HMDB0249173 (3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-)

3D SDF for HMDB0249173 (3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-)

3D-SDF for HMDB0249173 (3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-)

PDB for HMDB0249173 (3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-)

3D PDB for HMDB0249173 (3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-)

SMILES for HMDB0249173 (3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-)

INCHI for HMDB0249173 (3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-)

Structure for HMDB0249173 (3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-)

3D Structure for HMDB0249173 (3-Pyridinecarboximidamide, N-(2-hydroxy-3-(1-piperidinyl)propoxy)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra