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Showing metabocard for Iproniazid (HMDB0253570)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:16:24 UTC
Update Date2021-09-26 23:06:52 UTC
HMDB IDHMDB0253570
Secondary Accession NumbersNone
Metabolite Identification
Common NameIproniazid
DescriptionIproniazid belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof. Iproniazid is a drug which is used for the treatment of depression (originally intended to treat tuberculosis). Iproniazid is a strong basic compound (based on its pKa). Hepatic necrosis was found in rats with doses as low as 10 mg/kg. This compound has been identified in human blood as reported by (PMID: 31557052 ). Iproniazid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Iproniazid 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253570 (Iproniazid)

4818
  Mrv0541 02231217562D          

 13 13  0  0  0  0            999 V2000
    1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
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3D MOL for HMDB0253570 (Iproniazid)

HMDB0253570
     RDKit          3D
Iproniazid
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.6359   -1.5320   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -0.2000    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    0.9810   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.0799    1.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.2559    0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    0.6301    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    1.6746    1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.3665    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -0.5262   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -0.7625   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -0.1546   -1.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    0.7128   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    0.9817    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -2.2259    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -1.9448   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -1.4257   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -0.1963    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.8306   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    1.8623    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    1.2037   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.7782    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.1300    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373   -1.0393   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -1.4629   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    1.2265    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    1.6882    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
M  END
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3D SDF for HMDB0253570 (Iproniazid)

4818
  Mrv0541 02231217562D          

 13 13  0  0  0  0            999 V2000
    1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253570

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)NNC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)

> <INCHI_KEY>
NYMGNSNKLVNMIA-UHFFFAOYSA-N

> <FORMULA>
C9H13N3O

> <MOLECULAR_WEIGHT>
179.219

> <EXACT_MASS>
179.105862053

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.186799988183097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(propan-2-yl)pyridine-4-carbohydrazide

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.3067970353333334

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.657229678949268

> <JCHEM_PKA_STRONGEST_BASIC>
3.824075283385674

> <JCHEM_POLAR_SURFACE_AREA>
54.02

> <JCHEM_REFRACTIVITY>
60.958500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iproniazid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253570 (Iproniazid)

HMDB0253570
     RDKit          3D
Iproniazid
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.6359   -1.5320   -0.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7627   -0.2000    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    0.9810   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.0799    1.3520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580   -0.2559    0.7335 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    0.6301    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479    1.6746    1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.3665    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -0.5262   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525   -0.7625   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -0.1546   -1.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    0.7128   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    0.9817    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291   -2.2259    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997   -1.9448   -0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -1.4257   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -0.1963    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5134    0.8306   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    1.8623    0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    1.2037   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.7782    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.1300    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0373   -1.0393   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -1.4629   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    1.2265    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    1.6882    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0253570 (Iproniazid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 4818                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.080   0.770   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       5.748   2.310   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       5.748   0.770   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       4.414  -4.620   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.081   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.081   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.414   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.748  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  -3.850   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    3    5                                                       
CONECT    3    2    8                                                       
CONECT    4   12   13                                                       
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12    4   10                                                       
CONECT   13    4   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0253570 (Iproniazid)

COMPND    HMDB0253570
HETATM    1  C1  UNL     1      -2.636  -1.532  -0.302  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.763  -0.200   0.397  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.767   0.981  -0.545  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.692  -0.080   1.352  1.00  0.00           N  
HETATM    5  N2  UNL     1      -0.458  -0.256   0.734  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.633   0.630   0.832  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.548   1.675   1.519  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.888   0.366   0.148  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.948  -0.526  -0.905  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.153  -0.763  -1.524  1.00  0.00           C  
HETATM   11  N3  UNL     1       4.315  -0.155  -1.152  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.259   0.713  -0.128  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.081   0.982   0.521  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.129  -2.226   0.424  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.600  -1.945  -0.618  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.902  -1.426  -1.145  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.764  -0.196   0.915  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.513   0.831  -1.371  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.114   1.862   0.037  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.791   1.204  -0.970  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.738   0.778   1.941  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.353  -1.130   0.162  1.00  0.00           H  
HETATM   23  H10 UNL     1       1.037  -1.039  -1.251  1.00  0.00           H  
HETATM   24  H11 UNL     1       3.192  -1.463  -2.350  1.00  0.00           H  
HETATM   25  H12 UNL     1       5.161   1.227   0.214  1.00  0.00           H  
HETATM   26  H13 UNL     1       3.006   1.688   1.366  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5   21
CONECT    5    6   22
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12
CONECT   12   13   13   25
CONECT   13   26
END
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SMILES for HMDB0253570 (Iproniazid)

CC(C)NNC(=O)C1=CC=NC=C1
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INCHI for HMDB0253570 (Iproniazid)

InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
IproniazideChEMBL
IprazidMeSH
Chemical FormulaC9H13N3O
Average Molecular Weight179.219
Monoisotopic Molecular Weight179.105862053
IUPAC NameN'-(propan-2-yl)pyridine-4-carbohydrazide
Traditional Nameiproniazid
CAS Registry NumberNot Available
SMILES
CC(C)NNC(=O)C1=CC=NC=C1
InChI Identifier
InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13)
InChI KeyNYMGNSNKLVNMIA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids and derivatives
Alternative Parents
Substituents
  • Pyridine carboxylic acid or derivatives
  • Heteroaromatic compound
  • Carboxylic acid hydrazide
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04818
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC11777
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIproniazid
METLIN IDNot Available
PubChem Compound3748
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]