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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-18 18:41:49 UTC

Update Date

2023-02-21 17:30:08 UTC

HMDB ID

HMDB0060664

Secondary Accession Numbers

HMDB60664

Metabolite Identification

Common Name

Isoniazid pyruvate

Description

Isoniazid pyruvate 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. Isoniazid pyruvate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

 
  Mrv1652303111920262D          

 15 15  0  0  0  0            999 V2000
   22.9548  -20.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6698  -20.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2432  -20.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9548  -19.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3848  -20.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6698  -21.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5247  -20.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2432  -18.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1033  -20.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5247  -19.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8088  -20.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5128  -20.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8068  -19.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2119  -20.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5148  -21.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060664

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=N/NC(=O)C1=CC=NC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/b11-6+

> <INCHI_KEY>
ZGGPNDKKJIWQJU-IZZDOVSWSA-N

> <FORMULA>
C9H9N3O3

> <MOLECULAR_WEIGHT>
207.1861

> <EXACT_MASS>
207.064391169

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.499291251687175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-{[(pyridin-4-yl)formamido]imino}propanoic acid

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.8532470715933588

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.883276797243374

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9042836822711933

> <JCHEM_PKA_STRONGEST_BASIC>
3.602654796941794

> <JCHEM_POLAR_SURFACE_AREA>
91.65

> <JCHEM_REFRACTIVITY>
51.426300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoniazid pyruvate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-MAR-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAR-19         0                                  
HETATM    1  C   UNK     0      42.849 -37.662   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      44.184 -38.432   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.521 -38.432   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.849 -36.122   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      45.518 -37.662   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      44.184 -39.972   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      40.180 -37.662   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.521 -35.346   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      46.859 -38.432   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      40.180 -36.122   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      48.176 -37.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      49.490 -38.422   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.173 -36.121   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      50.796 -37.664   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      49.494 -39.958   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2                                                            
CONECT    7    3   10                                                       
CONECT    8    4   10                                                       
CONECT    9    5   11                                                       
CONECT   10    7    8                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   14   15                                                  
CONECT   13   11                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Isoniazid pyruvic acid	Generator

Chemical Formula

C₉H₉N₃O₃

Average Molecular Weight

207.1861

Monoisotopic Molecular Weight

207.064391169

IUPAC Name

(2E)-2-{[(pyridin-4-yl)formamido]imino}propanoic acid

Traditional Name

isoniazid pyruvate

CAS Registry Number

Not Available

SMILES

C\C(=N/NC(=O)C1=CC=NC=C1)C(O)=O

InChI Identifier

InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/b11-6+

InChI Key

ZGGPNDKKJIWQJU-IZZDOVSWSA-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Pyridine carboxylic acid or derivatives
Heteroaromatic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:80618 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060664)

Organ

Liver (HMDB: HMDB0060664)
Kidney (HMDB: HMDB0060664)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060664)

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
Water Solubility	0.4 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	-0.85	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.43 m³·mol⁻¹	ChemAxon
Polarizability	19.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	151.254	30932474
DeepCCS	[M-H]-	148.896	30932474
DeepCCS	[M-2H]-	182.76	30932474
DeepCCS	[M+Na]+	158.734	30932474
AllCCS	[M+H]+	144.9	32859911
AllCCS	[M+H-H2O]+	141.0	32859911
AllCCS	[M+NH4]+	148.6	32859911
AllCCS	[M+Na]+	149.7	32859911
AllCCS	[M-H]-	144.7	32859911
AllCCS	[M+Na-2H]-	145.1	32859911
AllCCS	[M+HCOO]-	145.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoniazid pyruvate	C\C(=N/NC(=O)C1=CC=NC=C1)C(O)=O	2398.5	Standard polar	33892256
Isoniazid pyruvate	C\C(=N/NC(=O)C1=CC=NC=C1)C(O)=O	1623.3	Standard non polar	33892256
Isoniazid pyruvate	C\C(=N/NC(=O)C1=CC=NC=C1)C(O)=O	1947.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isoniazid pyruvate,1TMS,isomer #1	C/C(=N\NC(=O)C1=CC=NC=C1)C(=O)O[Si](C)(C)C	1992.6	Semi standard non polar	33892256
Isoniazid pyruvate,1TMS,isomer #2	C/C(=N\N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)C(=O)O	2016.4	Semi standard non polar	33892256
Isoniazid pyruvate,2TMS,isomer #1	C/C(=N\N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1938.2	Semi standard non polar	33892256
Isoniazid pyruvate,2TMS,isomer #1	C/C(=N\N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	1858.1	Standard non polar	33892256
Isoniazid pyruvate,2TMS,isomer #1	C/C(=N\N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2602.5	Standard polar	33892256
Isoniazid pyruvate,1TBDMS,isomer #1	C/C(=N\NC(=O)C1=CC=NC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2191.1	Semi standard non polar	33892256
Isoniazid pyruvate,1TBDMS,isomer #2	C/C(=N\N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)C(=O)O	2236.2	Semi standard non polar	33892256
Isoniazid pyruvate,2TBDMS,isomer #1	C/C(=N\N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2368.5	Semi standard non polar	33892256
Isoniazid pyruvate,2TBDMS,isomer #1	C/C(=N\N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2201.8	Standard non polar	33892256
Isoniazid pyruvate,2TBDMS,isomer #1	C/C(=N\N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2771.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoniazid pyruvate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-3900000000-1912432450d5d46a97c3	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoniazid pyruvate GC-MS (1 TMS) - 70eV, Positive	splash10-0c00-5920000000-6f8ba1ce4474063287dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoniazid pyruvate 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 - Isoniazid pyruvate 10V, Positive-QTOF	splash10-0bt9-0930000000-32d737327325a526dede	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoniazid pyruvate 20V, Positive-QTOF	splash10-0bt9-1900000000-7a662698a1f26938b206	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoniazid pyruvate 40V, Positive-QTOF	splash10-0a4i-8900000000-181a2687b1e173fc38b1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoniazid pyruvate 10V, Negative-QTOF	splash10-0a4i-2490000000-511b1343539d7ff4bbb6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoniazid pyruvate 20V, Negative-QTOF	splash10-0569-3920000000-9f12689e08854373538d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoniazid pyruvate 40V, Negative-QTOF	splash10-004i-9200000000-6af20665d18641f478f5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoniazid pyruvate 10V, Positive-QTOF	splash10-0a4i-0930000000-3e2fb8be3ac7c0c33264	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoniazid pyruvate 20V, Positive-QTOF	splash10-0a4i-0900000000-9a69a493aaa3492fc708	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoniazid pyruvate 40V, Positive-QTOF	splash10-0560-9300000000-2073026a3b07985587dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoniazid pyruvate 10V, Negative-QTOF	splash10-0bt9-3490000000-53607831b0682f7a8cdd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoniazid pyruvate 20V, Negative-QTOF	splash10-004i-9610000000-dac2c8baae5a219198b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoniazid pyruvate 40V, Negative-QTOF	splash10-004i-9200000000-6ceb687b5a32bc09fab4	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

C16624

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5359563

PDB ID

Not Available

ChEBI ID

80618

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

Not Available

Showing metabocard for Isoniazid pyruvate (HMDB0060664)

MOL for HMDB0060664 (Isoniazid pyruvate)

3D MOL for HMDB0060664 (Isoniazid pyruvate)

3D SDF for HMDB0060664 (Isoniazid pyruvate)

3D-SDF for HMDB0060664 (Isoniazid pyruvate)

PDB for HMDB0060664 (Isoniazid pyruvate)

3D PDB for HMDB0060664 (Isoniazid pyruvate)

SMILES for HMDB0060664 (Isoniazid pyruvate)

INCHI for HMDB0060664 (Isoniazid pyruvate)

Structure for HMDB0060664 (Isoniazid pyruvate)

3D Structure for HMDB0060664 (Isoniazid pyruvate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra