Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:52:44 UTC

Update Date

2021-09-26 23:08:34 UTC

HMDB ID

HMDB0254522

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methaniazide

Description

Methaniazide, also known as neoiscotin, 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. Based on a literature review very few articles have been published on Methaniazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methaniazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methaniazide 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

  Mrv1652309112115532D          

 15 15  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254522

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)CNNC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O4S/c11-7(6-1-3-8-4-2-6)10-9-5-15(12,13)14/h1-4,9H,5H2,(H,10,11)(H,12,13,14)

> <INCHI_KEY>
GQZQCROBCYNTMU-UHFFFAOYSA-N

> <FORMULA>
C7H9N3O4S

> <MOLECULAR_WEIGHT>
231.23

> <EXACT_MASS>
231.031376956

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
20.706384636458047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(pyridin-4-yl)formohydrazido]methanesulfonic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.6364154937624926

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.629240303675463

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.526987869735934

> <JCHEM_PKA_STRONGEST_BASIC>
3.2099142525466364

> <JCHEM_POLAR_SURFACE_AREA>
108.39

> <JCHEM_REFRACTIVITY>
61.72130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(pyridin-4-ylformohydrazido)methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       4.001   8.470   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.541   8.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.461   8.470   0.000  0.00  0.00           O+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
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
Neoiscotin	HMDB
Isoniazid methanesulfonate	HMDB
Methaniazide, sodium salt	HMDB

Chemical Formula

C₇H₉N₃O₄S

Average Molecular Weight

231.23

Monoisotopic Molecular Weight

231.031376956

IUPAC Name

[(pyridin-4-yl)formohydrazido]methanesulfonic acid

Traditional Name

(pyridin-4-ylformohydrazido)methanesulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)CNNC(=O)C1=CC=NC=C1

InChI Identifier

InChI=1S/C7H9N3O4S/c11-7(6-1-3-8-4-2-6)10-9-5-15(12,13)14/h1-4,9H,5H2,(H,10,11)(H,12,13,14)

InChI Key

GQZQCROBCYNTMU-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.

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
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Alkanesulfonic acid
Heteroaromatic compound
Carboxylic acid hydrazide
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-3.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	3.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	61.72 m³·mol⁻¹	ChemAxon
Polarizability	20.71 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]+	145.855	30932474
DeepCCS	[M-H]-	143.459	30932474
DeepCCS	[M-2H]-	176.831	30932474
DeepCCS	[M+Na]+	151.767	30932474
AllCCS	[M+H]+	148.8	32859911
AllCCS	[M+H-H2O]+	144.9	32859911
AllCCS	[M+NH4]+	152.3	32859911
AllCCS	[M+Na]+	153.3	32859911
AllCCS	[M-H]-	144.6	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
Methaniazide	OS(=O)(=O)CNNC(=O)C1=CC=NC=C1	3759.2	Standard polar	33892256
Methaniazide	OS(=O)(=O)CNNC(=O)C1=CC=NC=C1	1999.2	Standard non polar	33892256
Methaniazide	OS(=O)(=O)CNNC(=O)C1=CC=NC=C1	2294.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methaniazide,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CNNC(=O)C1=CC=NC=C1	2301.3	Semi standard non polar	33892256
Methaniazide,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CNNC(=O)C1=CC=NC=C1	2114.0	Standard non polar	33892256
Methaniazide,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CNNC(=O)C1=CC=NC=C1	3455.6	Standard polar	33892256
Methaniazide,1TMS,isomer #2	C[Si](C)(C)N(CS(=O)(=O)O)NC(=O)C1=CC=NC=C1	2247.5	Semi standard non polar	33892256
Methaniazide,1TMS,isomer #2	C[Si](C)(C)N(CS(=O)(=O)O)NC(=O)C1=CC=NC=C1	2157.5	Standard non polar	33892256
Methaniazide,1TMS,isomer #2	C[Si](C)(C)N(CS(=O)(=O)O)NC(=O)C1=CC=NC=C1	3524.8	Standard polar	33892256
Methaniazide,1TMS,isomer #3	C[Si](C)(C)N(NCS(=O)(=O)O)C(=O)C1=CC=NC=C1	2236.8	Semi standard non polar	33892256
Methaniazide,1TMS,isomer #3	C[Si](C)(C)N(NCS(=O)(=O)O)C(=O)C1=CC=NC=C1	2214.5	Standard non polar	33892256
Methaniazide,1TMS,isomer #3	C[Si](C)(C)N(NCS(=O)(=O)O)C(=O)C1=CC=NC=C1	3640.6	Standard polar	33892256
Methaniazide,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CN(NC(=O)C1=CC=NC=C1)[Si](C)(C)C	2265.2	Semi standard non polar	33892256
Methaniazide,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CN(NC(=O)C1=CC=NC=C1)[Si](C)(C)C	2269.7	Standard non polar	33892256
Methaniazide,2TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CN(NC(=O)C1=CC=NC=C1)[Si](C)(C)C	3160.1	Standard polar	33892256
Methaniazide,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)CNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C	2182.3	Semi standard non polar	33892256
Methaniazide,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)CNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C	2304.6	Standard non polar	33892256
Methaniazide,2TMS,isomer #2	C[Si](C)(C)OS(=O)(=O)CNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C	3166.3	Standard polar	33892256
Methaniazide,2TMS,isomer #3	C[Si](C)(C)N(CS(=O)(=O)O)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C	2190.8	Semi standard non polar	33892256
Methaniazide,2TMS,isomer #3	C[Si](C)(C)N(CS(=O)(=O)O)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C	2378.1	Standard non polar	33892256
Methaniazide,2TMS,isomer #3	C[Si](C)(C)N(CS(=O)(=O)O)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C	3192.5	Standard polar	33892256
Methaniazide,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	2183.4	Semi standard non polar	33892256
Methaniazide,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	2456.0	Standard non polar	33892256
Methaniazide,3TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)CN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C)[Si](C)(C)C	2911.1	Standard polar	33892256
Methaniazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CNNC(=O)C1=CC=NC=C1	2562.0	Semi standard non polar	33892256
Methaniazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CNNC(=O)C1=CC=NC=C1	2407.8	Standard non polar	33892256
Methaniazide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CNNC(=O)C1=CC=NC=C1	3473.0	Standard polar	33892256
Methaniazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CS(=O)(=O)O)NC(=O)C1=CC=NC=C1	2494.9	Semi standard non polar	33892256
Methaniazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CS(=O)(=O)O)NC(=O)C1=CC=NC=C1	2440.8	Standard non polar	33892256
Methaniazide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CS(=O)(=O)O)NC(=O)C1=CC=NC=C1	3592.2	Standard polar	33892256
Methaniazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NCS(=O)(=O)O)C(=O)C1=CC=NC=C1	2489.6	Semi standard non polar	33892256
Methaniazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NCS(=O)(=O)O)C(=O)C1=CC=NC=C1	2470.1	Standard non polar	33892256
Methaniazide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(NCS(=O)(=O)O)C(=O)C1=CC=NC=C1	3630.0	Standard polar	33892256
Methaniazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CN(NC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2753.5	Semi standard non polar	33892256
Methaniazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CN(NC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2829.4	Standard non polar	33892256
Methaniazide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CN(NC(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3234.5	Standard polar	33892256
Methaniazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)CNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2683.0	Semi standard non polar	33892256
Methaniazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)CNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2865.9	Standard non polar	33892256
Methaniazide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)CNN(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3202.1	Standard polar	33892256
Methaniazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CS(=O)(=O)O)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2671.9	Semi standard non polar	33892256
Methaniazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CS(=O)(=O)O)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	2897.1	Standard non polar	33892256
Methaniazide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CS(=O)(=O)O)N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C	3239.6	Standard polar	33892256
Methaniazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2897.8	Semi standard non polar	33892256
Methaniazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3257.5	Standard non polar	33892256
Methaniazide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)CN(N(C(=O)C1=CC=NC=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3081.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methaniazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pc0-6900000000-78c62eade0cc82c40072	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methaniazide 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 - Methaniazide 10V, Positive-QTOF	splash10-053r-0960000000-71d14cac252a5c389563	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methaniazide 20V, Positive-QTOF	splash10-0a4i-1900000000-382aa535961a1d5b8e28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methaniazide 40V, Positive-QTOF	splash10-001i-9310000000-270dce321e17e1e4ab9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methaniazide 10V, Negative-QTOF	splash10-001i-9430000000-5414681519b17647dcab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methaniazide 20V, Negative-QTOF	splash10-001i-9010000000-c7b1761c9525b3021157	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methaniazide 40V, Negative-QTOF	splash10-001i-9300000000-7ddfd5f0a22d7c4943fc	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	¹³C NMR Spectrum (1D, 300 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	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	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	¹³C NMR Spectrum (1D, 900 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

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

3637

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methaniazide

METLIN ID

Not Available

PubChem Compound

3769

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 Methaniazide (HMDB0254522)

MOL for HMDB0254522 (Methaniazide)

3D MOL for HMDB0254522 (Methaniazide)

3D SDF for HMDB0254522 (Methaniazide)

3D-SDF for HMDB0254522 (Methaniazide)

PDB for HMDB0254522 (Methaniazide)

3D PDB for HMDB0254522 (Methaniazide)

SMILES for HMDB0254522 (Methaniazide)

INCHI for HMDB0254522 (Methaniazide)

Structure for HMDB0254522 (Methaniazide)

3D Structure for HMDB0254522 (Methaniazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra