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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:18:33 UTC

Update Date

2021-09-26 23:09:08 UTC

HMDB ID

HMDB0254835

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Molinate

Description

Molinate, also known as molinic acid, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review a significant number of articles have been published on Molinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Molinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Molinate 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

HMDB0254835
     RDKit          3D
Molinate
 37 40  0  0  0  0  0  0  0  0999 V2000
    3.2594    1.3786    1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.3292    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -0.5545    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -0.4867    0.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    0.0075   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062   -0.1152   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -0.6773    0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.8938    1.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.5430   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -1.2564   -0.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -0.1236    0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.4695    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    0.2384    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    0.8125    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    0.6005   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    1.2110    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200    0.1147    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -1.1553    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -1.4127   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -0.2033   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    1.6211    1.7171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    1.8560    2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    1.2799    1.9586 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    0.4406   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    0.1832   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -2.3957   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316   -1.8417   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -0.4041   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    1.6175    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    1.9924   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9951    0.1723    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    0.2918   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -2.1988   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.7447   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -0.5197   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    0.3998   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    2.5100    3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  3  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 11  2  1  0
 23 12  1  0
  8  4  1  0
 20 15  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 22 37  1  0
M  END


  Mrv1652309112116182D          

 23 26  0  0  0  0            999 V2000
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    2.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -0.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -0.4314    0.0000 N   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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254835

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1N(NC=C1N1C=CN=N1)C1=CC(=NC=N1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2

> <INCHI_KEY>
IJMBOKOTALXLKS-UHFFFAOYSA-N

> <FORMULA>
C13H14N8O2

> <MOLECULAR_WEIGHT>
314.309

> <EXACT_MASS>
314.123971723

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.02993361631212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.3175240025431852

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.254220435498817

> <JCHEM_PKA_STRONGEST_BASIC>
4.6988253626557706

> <JCHEM_POLAR_SURFACE_AREA>
101.30000000000001

> <JCHEM_REFRACTIVITY>
104.13480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1,2,3-triazol-1-yl)-1H-pyrazol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254835
     RDKit          3D
Molinate
 37 40  0  0  0  0  0  0  0  0999 V2000
    3.2594    1.3786    1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.3292    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -0.5545    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -0.4867    0.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    0.0075   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062   -0.1152   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -0.6773    0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.8938    1.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.5430   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -1.2564   -0.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -0.1236    0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.4695    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    0.2384    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    0.8125    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    0.6005   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    1.2110    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200    0.1147    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -1.1553    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -1.4127   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -0.2033   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    1.6211    1.7171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    1.8560    2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    1.2799    1.9586 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    0.4406   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    0.1832   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -2.3957   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316   -1.8417   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -0.4041   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    1.6175    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    1.9924   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9951    0.1723    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    0.2918   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -2.1988   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.7447   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -0.5197   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    0.3998   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    2.5100    3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  3  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 11  2  1  0
 23 12  1  0
  8  4  1  0
 20 15  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 22 37  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       1.134   8.125   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.199   8.895   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.199  10.435   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.134  11.205   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.468  10.435   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.468   8.895   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.136   8.895   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.469   8.125   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.469   6.585   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.136   4.275   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.381   3.370   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.846   3.846   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.906   1.905   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.890   3.370   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       6.811   0.659   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.351   0.659   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.827  -0.805   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.581  -1.711   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       6.335  -0.805   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0254835
HETATM    1  O1  UNL     1       3.259   1.379   1.308  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.932   0.329   0.684  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.836  -0.555   0.101  1.00  0.00           C  
HETATM    4  N1  UNL     1       5.243  -0.487   0.074  1.00  0.00           N  
HETATM    5  C3  UNL     1       5.984   0.008  -0.919  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.306  -0.115  -0.546  1.00  0.00           C  
HETATM    7  N2  UNL     1       7.319  -0.677   0.654  1.00  0.00           N  
HETATM    8  N3  UNL     1       6.065  -0.894   1.011  1.00  0.00           N  
HETATM    9  C5  UNL     1       3.029  -1.543  -0.461  1.00  0.00           C  
HETATM   10  N4  UNL     1       1.740  -1.256  -0.223  1.00  0.00           N  
HETATM   11  N5  UNL     1       1.687  -0.124   0.470  1.00  0.00           N  
HETATM   12  C6  UNL     1       0.465   0.469   0.891  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.736   0.238   0.211  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.911   0.813   0.621  1.00  0.00           C  
HETATM   15  N6  UNL     1      -3.142   0.601  -0.045  1.00  0.00           N  
HETATM   16  C9  UNL     1      -4.376   1.211   0.455  1.00  0.00           C  
HETATM   17  C10 UNL     1      -5.420   0.115   0.385  1.00  0.00           C  
HETATM   18  O2  UNL     1      -4.859  -1.155   0.343  1.00  0.00           O  
HETATM   19  C11 UNL     1      -4.128  -1.413  -0.799  1.00  0.00           C  
HETATM   20  C12 UNL     1      -3.306  -0.203  -1.233  1.00  0.00           C  
HETATM   21  N7  UNL     1      -1.884   1.621   1.717  1.00  0.00           N  
HETATM   22  C13 UNL     1      -0.743   1.856   2.384  1.00  0.00           C  
HETATM   23  N8  UNL     1       0.391   1.280   1.959  1.00  0.00           N  
HETATM   24  H1  UNL     1       5.693   0.441  -1.867  1.00  0.00           H  
HETATM   25  H2  UNL     1       8.190   0.183  -1.109  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.414  -2.396  -1.000  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.932  -1.842  -0.540  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.705  -0.404  -0.643  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.250   1.617   1.464  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.655   1.992  -0.282  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.995   0.172   1.333  1.00  0.00           H  
HETATM   32  H9  UNL     1      -6.135   0.292  -0.425  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.375  -2.199  -0.536  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.716  -1.745  -1.657  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.390  -0.520  -1.723  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.960   0.400  -1.935  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.801   2.510   3.246  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    9    9
CONECT    4    5    8
CONECT    5    6    6   24
CONECT    6    7   25
CONECT    7    8    8
CONECT    9   10   26
CONECT   10   11   27
CONECT   11   12
CONECT   12   13   13   23
CONECT   13   14   28
CONECT   14   15   21   21
CONECT   15   16   20
CONECT   16   17   29   30
CONECT   17   18   31   32
CONECT   18   19
CONECT   19   20   33   34
CONECT   20   35   36
CONECT   21   22
CONECT   22   23   23   37
END

HMDB0254835
     RDKit          3D
Molinate
 37 40  0  0  0  0  0  0  0  0999 V2000
    3.2594    1.3786    1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    0.3292    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -0.5545    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -0.4867    0.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    0.0075   -0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3062   -0.1152   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192   -0.6773    0.6543 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.8938    1.0111 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -1.5430   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395   -1.2564   -0.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -0.1236    0.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.4695    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7358    0.2384    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    0.8125    0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    0.6005   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    1.2110    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200    0.1147    0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -1.1553    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -1.4127   -0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3062   -0.2033   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    1.6211    1.7171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    1.8560    2.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    1.2799    1.9586 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    0.4406   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    0.1832   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144   -2.3957   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316   -1.8417   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -0.4041   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    1.6175    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    1.9924   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9951    0.1723    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1350    0.2918   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3746   -2.1988   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160   -1.7447   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -0.5197   -1.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9601    0.3998   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    2.5100    3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  3  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 14 21  2  0
 21 22  1  0
 22 23  2  0
 11  2  1  0
 23 12  1  0
  8  4  1  0
 20 15  1  0
  5 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 19 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
 22 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Molinic acid	Generator
2-(6-(Morpholin-4-yl)pyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1,2-dihydro-3H-pyrazol-3-one	MeSH

Chemical Formula

C₁₃H₁₄N₈O₂

Average Molecular Weight

314.309

Monoisotopic Molecular Weight

314.123971723

IUPAC Name

2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-pyrazol-3-one

Traditional Name

2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1,2,3-triazol-1-yl)-1H-pyrazol-3-one

CAS Registry Number

Not Available

SMILES

O=C1N(NC=C1N1C=CN=N1)C1=CC(=NC=N1)N1CCOCC1

InChI Identifier

InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2

InChI Key

IJMBOKOTALXLKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminopyrimidine
Morpholine
Oxazinane
Pyrazolinone
Pyrimidine
Imidolactam
Vinylogous amide
1,2,3-triazole
Azole
Pyrazole
Heteroaromatic compound
Lactam
Organoheterocyclic compound
Ether
Dialkyl ether
Azacycle
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	-0.32	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	5.25	ChemAxon
pKa (Strongest Basic)	4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	101.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.13 m³·mol⁻¹	ChemAxon
Polarizability	31.03 Å³	ChemAxon
Number of Rings	4	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]+	163.069	30932474
DeepCCS	[M-H]-	160.673	30932474
DeepCCS	[M-2H]-	193.855	30932474
DeepCCS	[M+Na]+	169.115	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Molinate	O=C1N(NC=C1N1C=CN=N1)C1=CC(=NC=N1)N1CCOCC1	3486.5	Standard polar	33892256
Molinate	O=C1N(NC=C1N1C=CN=N1)C1=CC(=NC=N1)N1CCOCC1	2924.9	Standard non polar	33892256
Molinate	O=C1N(NC=C1N1C=CN=N1)C1=CC(=NC=N1)N1CCOCC1	3216.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Molinate,1TMS,isomer #1	C[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1	3068.7	Semi standard non polar	33892256
Molinate,1TMS,isomer #1	C[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1	3192.0	Standard non polar	33892256
Molinate,1TMS,isomer #1	C[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1	4676.0	Standard polar	33892256
Molinate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1	3271.7	Semi standard non polar	33892256
Molinate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1	3385.7	Standard non polar	33892256
Molinate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C=C(N2C=CN=N2)C(=O)N1C1=CC(N2CCOCC2)=NC=N1	4690.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Molinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ec-2290000000-576e23f2a68dd8a8fb78	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Molinate 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molinate 10V, Positive-QTOF	splash10-014i-0009000000-edd2c027b4ef54f0c9c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molinate 20V, Positive-QTOF	splash10-014i-0049000000-4240baf5c554af0f6f09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molinate 40V, Positive-QTOF	splash10-0bti-0950000000-c353385fa68b26da15fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molinate 10V, Negative-QTOF	splash10-03di-0009000000-47e1978878b36e0e93cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molinate 20V, Negative-QTOF	splash10-03e9-2296000000-c337e17f26d06ede8c49	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Molinate 40V, Negative-QTOF	splash10-01b9-6960000000-368402622261ce3b6115	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

30922476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59603622

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 Molinate (HMDB0254835)

MOL for HMDB0254835 (Molinate)

3D MOL for HMDB0254835 (Molinate)

3D SDF for HMDB0254835 (Molinate)

3D-SDF for HMDB0254835 (Molinate)

PDB for HMDB0254835 (Molinate)

3D PDB for HMDB0254835 (Molinate)

SMILES for HMDB0254835 (Molinate)

INCHI for HMDB0254835 (Molinate)

Structure for HMDB0254835 (Molinate)

3D Structure for HMDB0254835 (Molinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra