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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:21:45 UTC

Update Date

2021-09-26 23:09:16 UTC

HMDB ID

HMDB0254885

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Morinamide

Description

Morinamide belongs to the class of organic compounds known as pyrazinecarboxamides. Pyrazinecarboxamides are compounds containing a pyrazine ring which bears a carboxamide. Morinamide (or morphazinamide, or morinamid) is a drug used in the treatment of tuberculosis. Morinamide is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Morinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Morinamide 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

HMDB0254885
     RDKit          3D
Morinamide
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.0327   -2.5417   -1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -1.2810   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.6946   -0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.6027    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    0.9165    0.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -0.0266    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.3431    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    0.7417    0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.8570   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    1.1187   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -0.6493   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -1.2868   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -0.7017   -0.6420 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    0.5203   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.1616    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    0.5684    0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -3.3974   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    1.3832   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.5779    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380    0.3471    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -0.9946    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -1.2613    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -0.6013    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    1.5678   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -0.1550   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    0.5111   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    2.1745   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -2.2732   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    1.0071    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    2.1519    0.7329 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  END

  Mrv1572004221605082D          

 16 17  0  0  0  0            999 V2000
    0.0000    3.3000    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
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    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
    0.7145    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  2  0  0  0  0
 11  7  1  0  0  0  0
 12  2  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  4  0  0  0
 13 10  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254885

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=NCN1CCOCC1)C1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)

> <INCHI_KEY>
GVTLAVKAVSKBKK-UHFFFAOYSA-N

> <FORMULA>
C10H14N4O2

> <MOLECULAR_WEIGHT>
222.248

> <EXACT_MASS>
222.111675707

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.86011087132252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(morpholin-4-yl)methyl]pyrazine-2-carboximidic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.2720832123333333

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8814348938624645

> <JCHEM_PKA_STRONGEST_BASIC>
1.8863185791924217

> <JCHEM_POLAR_SURFACE_AREA>
70.84

> <JCHEM_REFRACTIVITY>
57.7721

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morphazinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254885
     RDKit          3D
Morinamide
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.0327   -2.5417   -1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -1.2810   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.6946   -0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.6027    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    0.9165    0.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -0.0266    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.3431    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    0.7417    0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.8570   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    1.1187   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -0.6493   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -1.2868   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -0.7017   -0.6420 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    0.5203   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.1616    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    0.5684    0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -3.3974   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    1.3832   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.5779    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380    0.3471    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -0.9946    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -1.2613    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -0.6013    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    1.5678   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -0.1550   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    0.5111   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    2.1745   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -2.2732   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    1.0071    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    2.1519    0.7329 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       1.334   8.470   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.334  11.550   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       0.000  13.860   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667  15.400   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1   12                                                       
CONECT    3    5   14                                                       
CONECT    4    6   14                                                       
CONECT    5    3   16                                                       
CONECT    6    4   16                                                       
CONECT    7    9   11                                                       
CONECT    8   13   14                                                       
CONECT    9    7   10   12                                                  
CONECT   10    9   13   15                                                  
CONECT   11    1    7                                                       
CONECT   12    2    9                                                       
CONECT   13    8   10                                                       
CONECT   14    3    4    8                                                  
CONECT   15   10                                                            
CONECT   16    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0254885
HETATM    1  O1  UNL     1       1.033  -2.542  -1.174  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.093  -1.281  -0.606  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.022  -0.695  -0.252  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.050   0.603   0.344  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.445   0.917   0.652  1.00  0.00           N  
HETATM    6  C3  UNL     1      -1.993  -0.027   1.551  1.00  0.00           C  
HETATM    7  C4  UNL     1      -3.433  -0.343   1.379  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.085   0.742   0.829  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.625   0.857  -0.491  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.163   1.119  -0.569  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.383  -0.649  -0.424  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.568  -1.287  -0.811  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.764  -0.702  -0.642  1.00  0.00           N  
HETATM   14  C9  UNL     1       4.882   0.520  -0.096  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.727   1.162   0.290  1.00  0.00           C  
HETATM   16  N4  UNL     1       2.533   0.568   0.118  1.00  0.00           N  
HETATM   17  H1  UNL     1       1.289  -3.397  -0.678  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.362   1.383  -0.354  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.491   0.578   1.312  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.838   0.347   2.594  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.417  -0.995   1.507  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.589  -1.261   0.747  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.891  -0.601   2.370  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.249   1.568  -1.060  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.814  -0.155  -0.951  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.644   0.511  -1.368  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.013   2.175  -0.877  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.436  -2.273  -1.249  1.00  0.00           H  
HETATM   29  H13 UNL     1       5.840   1.007   0.048  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.825   2.152   0.733  1.00  0.00           H  
CONECT    1    2   17
CONECT    2    3    3   11
CONECT    3    4
CONECT    4    5   18   19
CONECT    5    6   10
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9
CONECT    9   10   24   25
CONECT   10   26   27
CONECT   11   12   12   16
CONECT   12   13   28
CONECT   13   14   14
CONECT   14   15   29
CONECT   15   16   16   30
END

HMDB0254885
     RDKit          3D
Morinamide
 30 31  0  0  0  0  0  0  0  0999 V2000
    1.0327   -2.5417   -1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -1.2810   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221   -0.6946   -0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    0.6027    0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    0.9165    0.6524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925   -0.0266    1.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -0.3431    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0849    0.7417    0.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6250    0.8570   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625    1.1187   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -0.6493   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -1.2868   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -0.7017   -0.6420 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    0.5203   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.1616    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    0.5684    0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -3.3974   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    1.3832   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.5779    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380    0.3471    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -0.9946    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5895   -1.2613    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -0.6013    2.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494    1.5678   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -0.1550   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    0.5111   -1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    2.1745   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -2.2732   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    1.0071    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    2.1519    0.7329 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10  5  1  0
 16 11  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 12 28  1  0
 14 29  1  0
 15 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Morfazinamide	MeSH
Morphazinamide	MeSH
Morphazinamide monohydrochloride	MeSH
N-[(Morpholin-4-yl)methyl]pyrazine-2-carboximidate	Generator

Chemical Formula

C₁₀H₁₄N₄O₂

Average Molecular Weight

222.248

Monoisotopic Molecular Weight

222.111675707

IUPAC Name

N-[(morpholin-4-yl)methyl]pyrazine-2-carboximidic acid

Traditional Name

morphazinamide

CAS Registry Number

Not Available

SMILES

OC(=NCN1CCOCC1)C1=CN=CC=N1

InChI Identifier

InChI=1S/C10H14N4O2/c15-10(9-7-11-1-2-12-9)13-8-14-3-5-16-6-4-14/h1-2,7H,3-6,8H2,(H,13,15)

InChI Key

GVTLAVKAVSKBKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazinecarboxamides. Pyrazinecarboxamides are compounds containing a pyrazine ring which bears a carboxamide.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrazines

Direct Parent

Pyrazinecarboxamides

Alternative Parents

Substituents

Pyrazinecarboxamide
2-heteroaryl carboxamide
Morpholine
Oxazinane
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
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: HMDB0254885)

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	-0.68	ALOGPS
logP	-0.27	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.88	ChemAxon
pKa (Strongest Basic)	1.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.84 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.77 m³·mol⁻¹	ChemAxon
Polarizability	22.86 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]+	143.408	30932474
DeepCCS	[M-H]-	140.555	30932474
DeepCCS	[M-2H]-	177.141	30932474
DeepCCS	[M+Na]+	152.68	30932474
AllCCS	[M+H]+	150.2	32859911
AllCCS	[M+H-H2O]+	146.2	32859911
AllCCS	[M+NH4]+	153.9	32859911
AllCCS	[M+Na]+	155.0	32859911
AllCCS	[M-H]-	152.2	32859911
AllCCS	[M+Na-2H]-	152.4	32859911
AllCCS	[M+HCOO]-	152.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morinamide	OC(=NCN1CCOCC1)C1=CN=CC=N1	2333.6	Standard polar	33892256
Morinamide	OC(=NCN1CCOCC1)C1=CN=CC=N1	1912.9	Standard non polar	33892256
Morinamide	OC(=NCN1CCOCC1)C1=CN=CC=N1	1949.4	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 - Morinamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kcl-9800000000-a13808bf3751af112994	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morinamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morinamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morinamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Morinamide 10V, Positive-QTOF	splash10-00di-0690000000-ddc8d1b816d2321a222a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morinamide 20V, Positive-QTOF	splash10-014i-2900000000-e5dd83809e379b9ced4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morinamide 40V, Positive-QTOF	splash10-0536-9100000000-88eab5d856158db46fc6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morinamide 10V, Negative-QTOF	splash10-00di-3490000000-88ff1cd826fe986a5b37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morinamide 20V, Negative-QTOF	splash10-00dr-7940000000-a6f20a546021d954754c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morinamide 40V, Negative-QTOF	splash10-004i-9100000000-6f7ae2c838535337727c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morinamide 10V, Positive-QTOF	splash10-00di-0190000000-0ea7f71c82d8a9134890	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morinamide 20V, Positive-QTOF	splash10-00e9-5970000000-94e6d4902f295f9013e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morinamide 40V, Positive-QTOF	splash10-0g4i-7900000000-a215e1d943cd5ff5aa78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morinamide 10V, Negative-QTOF	splash10-00di-5390000000-63d88e8c8026ddc0d814	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morinamide 20V, Negative-QTOF	splash10-074l-6930000000-20c9911684cd59c4d13b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morinamide 40V, Negative-QTOF	splash10-0006-9220000000-f474f041bc905735f42a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

DB13417

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Morinamide

METLIN ID

Not Available

PubChem Compound

70374

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 Morinamide (HMDB0254885)

MOL for HMDB0254885 (Morinamide)

3D MOL for HMDB0254885 (Morinamide)

3D SDF for HMDB0254885 (Morinamide)

3D-SDF for HMDB0254885 (Morinamide)

PDB for HMDB0254885 (Morinamide)

3D PDB for HMDB0254885 (Morinamide)

SMILES for HMDB0254885 (Morinamide)

INCHI for HMDB0254885 (Morinamide)

Structure for HMDB0254885 (Morinamide)

3D Structure for HMDB0254885 (Morinamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra