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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:32:16 UTC

Update Date

2022-11-23 22:29:20 UTC

HMDB ID

HMDB0259112

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trapidil

Description

Trapidil, also known as rocornal, belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Trapidil is a drug which is used in the treatment of chronic stable angina [a19770]. Based on a literature review very few articles have been published on Trapidil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trapidil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trapidil 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

HMDB0259112
     RDKit          3D
trapidil
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.2217   -0.4263    2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.0420    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -0.0443    0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    1.0723   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.0040   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -0.2388   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.7924    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.5971   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    1.7385    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -0.6234   -0.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.6083   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -2.8804   -1.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -3.5231   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -2.6185   -0.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -1.4359   -0.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -0.2851    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.1415    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    0.5504    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -2.0187    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -1.2154    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.6555   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    1.5837    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    2.9530   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    2.3493   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.6219   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    1.7508    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    1.4256   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    1.9733    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    2.6188   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -4.5851   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  6  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 13 30  1  0
M  END

  Mrv1572010291514042D          

 15 16  0  0  0  0            999 V2000
   -0.3081    0.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -0.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -1.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -0.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -1.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081   -0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684   -1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4 15  2  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259112

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)C1=CC(C)=NC2=NC=NN12

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3

> <INCHI_KEY>
GSNOZLZNQMLSKJ-UHFFFAOYSA-N

> <FORMULA>
C10H15N5

> <MOLECULAR_WEIGHT>
205.265

> <EXACT_MASS>
205.132745503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.547412990630455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.254873538

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0231379719547515

> <JCHEM_POLAR_SURFACE_AREA>
46.32

> <JCHEM_REFRACTIVITY>
71.3755

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trapidil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259112
     RDKit          3D
trapidil
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.2217   -0.4263    2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.0420    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -0.0443    0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    1.0723   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.0040   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -0.2388   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.7924    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.5971   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    1.7385    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -0.6234   -0.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.6083   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -2.8804   -1.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -3.5231   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -2.6185   -0.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -1.4359   -0.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -0.2851    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.1415    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    0.5504    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -2.0187    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -1.2154    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.6555   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    1.5837    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    2.9530   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    2.3493   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.6219   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    1.7508    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    1.4256   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    1.9733    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    2.6188   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -4.5851   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  6  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 13 30  1  0
M  END

HEADER    PROTEIN                                 29-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-OCT-15         0                                  
HETATM    1  N   UNK     0      -0.575   1.091   0.000  0.00  0.00           N+0
HETATM    2  N   UNK     0       0.758  -1.219   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      -0.575  -3.529   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       2.216  -0.750   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       2.216  -3.228   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.575  -0.449   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.909   1.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.758   1.861   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.909  -1.219   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.758  -2.759   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.909  -2.759   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.909   3.401   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.758   3.401   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.242  -3.529   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.114  -1.989   0.000  0.00  0.00           C+0
CONECT    1    6    7    8                                                  
CONECT    2    4    6   10                                                  
CONECT    3   10   11                                                       
CONECT    4    2   15                                                       
CONECT    5   10   15                                                       
CONECT    6    1    2    9                                                  
CONECT    7    1   12                                                       
CONECT    8    1   13                                                       
CONECT    9    6   11                                                       
CONECT   10    2    3    5                                                  
CONECT   11    3    9   14                                                  
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14   11                                                            
CONECT   15    4    5                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0259112
HETATM    1  C1  UNL     1      -2.222  -0.426   2.244  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.931  -1.042   0.885  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.215  -0.044   0.082  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.995   1.072  -0.384  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.289   2.004  -1.300  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.157  -0.239  -0.127  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.089   0.792   0.041  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.435   0.597  -0.165  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.378   1.738   0.038  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.880  -0.623  -0.542  1.00  0.00           N  
HETATM   11  C9  UNL     1       2.002  -1.608  -0.705  1.00  0.00           C  
HETATM   12  N3  UNL     1       2.236  -2.880  -1.062  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.058  -3.523  -1.091  1.00  0.00           C  
HETATM   14  N4  UNL     1       0.131  -2.618  -0.751  1.00  0.00           N  
HETATM   15  N5  UNL     1       0.665  -1.436  -0.505  1.00  0.00           N  
HETATM   16  H1  UNL     1      -3.301  -0.285   2.426  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.843  -1.141   3.040  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.679   0.550   2.377  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.437  -2.019   0.925  1.00  0.00           H  
HETATM   20  H5  UNL     1      -2.928  -1.215   0.371  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.876   0.656  -0.958  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.459   1.584   0.490  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.075   2.953  -0.731  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.966   2.349  -2.145  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.376   1.622  -1.756  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.683   1.751   0.351  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.399   1.426  -0.306  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.504   1.973   1.124  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.068   2.619  -0.521  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.906  -4.585  -1.344  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    6
CONECT    4    5   21   22
CONECT    5   23   24   25
CONECT    6    7    7   15
CONECT    7    8   26
CONECT    8    9   10   10
CONECT    9   27   28   29
CONECT   10   11
CONECT   11   12   12   15
CONECT   12   13
CONECT   13   14   14   30
CONECT   14   15
END

HMDB0259112
     RDKit          3D
trapidil
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.2217   -0.4263    2.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9314   -1.0420    0.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155   -0.0443    0.0819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951    1.0723   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    2.0040   -1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573   -0.2388   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887    0.7924    0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.5971   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    1.7385    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -0.6234   -0.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.6083   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356   -2.8804   -1.0619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576   -3.5231   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -2.6185   -0.7509 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -1.4359   -0.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -0.2851    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426   -1.1415    3.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790    0.5504    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -2.0187    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9276   -1.2154    0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    0.6555   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    1.5837    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    2.9530   -0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9661    2.3493   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.6219   -1.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    1.7508    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987    1.4256   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    1.9733    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    2.6188   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -4.5851   -1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  6  1  0
 15 11  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 13 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rocornal	Kegg
Trapymin	MeSH
UCB brand OF trapidil	MeSH

Chemical Formula

C₁₀H₁₅N₅

Average Molecular Weight

205.265

Monoisotopic Molecular Weight

205.132745503

IUPAC Name

N,N-diethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Traditional Name

trapidil

CAS Registry Number

Not Available

SMILES

CCN(CC)C1=CC(C)=NC2=NC=NN12

InChI Identifier

InChI=1S/C10H15N5/c1-4-14(5-2)9-6-8(3)13-10-11-7-12-15(9)10/h6-7H,4-5H2,1-3H3

InChI Key

GSNOZLZNQMLSKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazolopyrimidines

Sub Class

Not Available

Direct Parent

Triazolopyrimidines

Alternative Parents

Substituents

Triazolopyrimidine
Dialkylarylamine
Aminopyrimidine
Pyrimidine
Heteroaromatic compound
1,2,4-triazole
Triazole
Azole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.85	ALOGPS
logP	1.25	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	1.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.38 m³·mol⁻¹	ChemAxon
Polarizability	22.55 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-2H]-	178.686	30932474
DeepCCS	[M+Na]+	154.224	30932474
AllCCS	[M+H]+	144.5	32859911
AllCCS	[M+H-H2O]+	140.4	32859911
AllCCS	[M+NH4]+	148.3	32859911
AllCCS	[M+Na]+	149.4	32859911
AllCCS	[M-H]-	148.5	32859911
AllCCS	[M+Na-2H]-	148.9	32859911
AllCCS	[M+HCOO]-	149.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trapidil	CCN(CC)C1=CC(C)=NC2=NC=NN12	2281.8	Standard polar	33892256
trapidil	CCN(CC)C1=CC(C)=NC2=NC=NN12	1975.8	Standard non polar	33892256
trapidil	CCN(CC)C1=CC(C)=NC2=NC=NN12	2005.6	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 - Trapidil GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5910000000-05fa9b12a2f43b915be7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trapidil 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 - Trapidil LC-ESI-qTof , Positive-QTOF	splash10-0bt9-3910000000-b908334d1b56aa6fde4b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Trapidil , positive-QTOF	splash10-0bt9-3910000000-b908334d1b56aa6fde4b	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trapidil 10V, Positive-QTOF	splash10-0a4i-0190000000-8331e518fe57a07e1a7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trapidil 20V, Positive-QTOF	splash10-0a6r-0980000000-55533d3d6cc63bf4c196	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trapidil 40V, Positive-QTOF	splash10-0nmi-2900000000-7e2417aa0a9654ab74fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trapidil 10V, Negative-QTOF	splash10-0udi-0190000000-952cc36ddaa2cd9d61dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trapidil 20V, Negative-QTOF	splash10-004i-0920000000-7a0e98b1fb914603dcd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trapidil 40V, Negative-QTOF	splash10-0002-3900000000-19d689c7c63fae79a0d1	2016-08-03	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

DB09283

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5330

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Trapidil

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 Trapidil (HMDB0259112)

MOL for HMDB0259112 (Trapidil)

3D MOL for HMDB0259112 (Trapidil)

3D SDF for HMDB0259112 (Trapidil)

3D-SDF for HMDB0259112 (Trapidil)

PDB for HMDB0259112 (Trapidil)

3D PDB for HMDB0259112 (Trapidil)

SMILES for HMDB0259112 (Trapidil)

INCHI for HMDB0259112 (Trapidil)

Structure for HMDB0259112 (Trapidil)

3D Structure for HMDB0259112 (Trapidil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra