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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-11 00:41:42 UTC

Update Date

2023-02-21 17:17:23 UTC

HMDB ID

HMDB0006955

Secondary Accession Numbers

HMDB06955

Metabolite Identification

Common Name

3-Hydroxy-2-methylpyridine-4,5-dicarboxylate

Description

3-Hydroxy-2-methylpyridine-4,5-dicarboxylate belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. In humans, 3-hydroxy-2-methylpyridine-4,5-dicarboxylate is involved in the vitamin B6 metabolism pathway. 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-hydroxy-2-methylpyridine-4,5-dicarboxylate a potential biomarker for the consumption of these foods. 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate.

Structure

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


  Mrv0541 02231220562D          

 14 14  0  0  0  0            999 V2000
   11.8571   -9.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2696   -9.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8571   -8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2696   -7.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0946   -7.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5071   -8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0946   -9.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5071   -9.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3321   -8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446   -9.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446   -7.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5071   -7.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3321   -7.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0946   -6.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006955

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=C(C(O)=O)C(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)

> <INCHI_KEY>
LVJJEIJOKPHQOU-UHFFFAOYSA-N

> <FORMULA>
C8H7NO5

> <MOLECULAR_WEIGHT>
197.1449

> <EXACT_MASS>
197.032422339

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.342230931784655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.32050452663533985

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.089542945013779

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6087803551261888

> <JCHEM_PKA_STRONGEST_BASIC>
2.1161110877260154

> <JCHEM_POLAR_SURFACE_AREA>
107.72000000000001

> <JCHEM_REFRACTIVITY>
44.9859

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      22.133 -18.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.903 -17.115   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      22.133 -15.782   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      22.903 -14.448   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.443 -14.448   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.213 -15.782   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.443 -17.115   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      25.213 -18.449   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      26.753 -15.782   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      27.523 -17.115   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.523 -14.448   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.213 -13.114   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.753 -13.114   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      24.443 -11.781   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Hydroxy-2-methylpyridine-4,5-dicarboxylic acid	Generator

Chemical Formula

C₈H₇NO₅

Average Molecular Weight

197.1449

Monoisotopic Molecular Weight

197.032422339

IUPAC Name

5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid

Traditional Name

5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=NC=C(C(O)=O)C(C(O)=O)=C1O

InChI Identifier

InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)

InChI Key

LVJJEIJOKPHQOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Methylpyridine
Hydroxypyridine
Dicarboxylic acid or derivatives
Vinylogous acid
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Azacycle
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

monohydroxypyridine (CHEBI:17978 )
methylpyridines (CHEBI:17978 )

Ontology

Not Available

Endogenous (HMDB: HMDB0006955)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Vitamin B6 Metabolism (HMDB: HMDB0006955)
Vitamin B6 Metabolism (HMDB: HMDB0006955)

Disease pathway

Hypophosphatasia (PathBank: SMP0000503)
Hypophosphatasia (HMDB: HMDB0006955)

Role

Not Available

Physical Properties

State

Solid

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	3.58 g/L	ALOGPS
logP	0.37	ALOGPS
logP	0.32	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	2.12	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.99 m³·mol⁻¹	ChemAxon
Polarizability	17.34 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	144.265	31661259
DarkChem	[M-H]-	139.156	31661259
DeepCCS	[M+H]+	140.256	30932474
DeepCCS	[M-H]-	137.898	30932474
DeepCCS	[M-2H]-	172.795	30932474
DeepCCS	[M+Na]+	148.14	30932474
AllCCS	[M+H]+	141.7	32859911
AllCCS	[M+H-H2O]+	137.6	32859911
AllCCS	[M+NH4]+	145.6	32859911
AllCCS	[M+Na]+	146.7	32859911
AllCCS	[M-H]-	136.6	32859911
AllCCS	[M+Na-2H]-	137.2	32859911
AllCCS	[M+HCOO]-	137.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate	CC1=NC=C(C(O)=O)C(C(O)=O)=C1O	2783.5	Standard polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate	CC1=NC=C(C(O)=O)C(C(O)=O)=C1O	1703.4	Standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate	CC1=NC=C(C(O)=O)C(C(O)=O)=C1O	1799.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,1TMS,isomer #1	CC1=NC=C(C(=O)O[Si](C)(C)C)C(C(=O)O)=C1O	1886.9	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,1TMS,isomer #2	CC1=NC=C(C(=O)O)C(C(=O)O[Si](C)(C)C)=C1O	1910.7	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,1TMS,isomer #3	CC1=NC=C(C(=O)O)C(C(=O)O)=C1O[Si](C)(C)C	1828.4	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,2TMS,isomer #1	CC1=NC=C(C(=O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O	1950.6	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,2TMS,isomer #2	CC1=NC=C(C(=O)O[Si](C)(C)C)C(C(=O)O)=C1O[Si](C)(C)C	1895.5	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,2TMS,isomer #3	CC1=NC=C(C(=O)O)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	1910.5	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,3TMS,isomer #1	CC1=NC=C(C(=O)O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	2050.2	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,1TBDMS,isomer #1	CC1=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1O	2185.5	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,1TBDMS,isomer #2	CC1=NC=C(C(=O)O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O	2202.9	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,1TBDMS,isomer #3	CC1=NC=C(C(=O)O)C(C(=O)O)=C1O[Si](C)(C)C(C)(C)C	2141.7	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,2TBDMS,isomer #1	CC1=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O	2412.4	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,2TBDMS,isomer #2	CC1=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O)=C1O[Si](C)(C)C(C)(C)C	2416.4	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,2TBDMS,isomer #3	CC1=NC=C(C(=O)O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2444.3	Semi standard non polar	33892256
3-Hydroxy-2-methylpyridine-4,5-dicarboxylate,3TBDMS,isomer #1	CC1=NC=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2666.7	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 - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-0900000000-66463cd479f5e9b12b9c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate GC-MS (3 TMS) - 70eV, Positive	splash10-00dj-7049000000-ce8925ff57b411d9144a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 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 - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 10V, Positive-QTOF	splash10-001i-0900000000-c7a08458e98c695ca30d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 20V, Positive-QTOF	splash10-001i-0900000000-97509e603fc1a73916ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 40V, Positive-QTOF	splash10-053r-2900000000-43869618f6957aff01ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 10V, Negative-QTOF	splash10-0udj-0900000000-602ed5ba9bfb43412165	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 20V, Negative-QTOF	splash10-0pb9-0900000000-0d8f9e64b06b67e8ea14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 40V, Negative-QTOF	splash10-0a4i-2900000000-a093e4c38e9cb309f107	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 10V, Negative-QTOF	splash10-0pb9-0900000000-3b91b262b19aba97ea0f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 20V, Negative-QTOF	splash10-0a4i-0900000000-410dcfcb7b158b3ab0d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 40V, Negative-QTOF	splash10-0a4i-7900000000-233d7470c0f5e4f96b0f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 10V, Positive-QTOF	splash10-001i-0900000000-663a81bd0f18abd34f0e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 20V, Positive-QTOF	splash10-001i-0900000000-858fdf33a319c827ae08	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 40V, Positive-QTOF	splash10-014i-9400000000-59bea1c65e1eca6e434b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Vitamin B6 Metabolism
Hypophosphatasia		Not Available

Normal Concentrations

Not Available

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

FDB024161

KNApSAcK ID

Not Available

Chemspider ID

389354

KEGG Compound ID

C04604

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440403

PDB ID

Not Available

ChEBI ID

17978

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 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate (HMDB0006955)

MOL for HMDB0006955 (3-Hydroxy-2-methylpyridine-4,5-dicarboxylate)

3D MOL for HMDB0006955 (3-Hydroxy-2-methylpyridine-4,5-dicarboxylate)

3D SDF for HMDB0006955 (3-Hydroxy-2-methylpyridine-4,5-dicarboxylate)

3D-SDF for HMDB0006955 (3-Hydroxy-2-methylpyridine-4,5-dicarboxylate)

PDB for HMDB0006955 (3-Hydroxy-2-methylpyridine-4,5-dicarboxylate)

3D PDB for HMDB0006955 (3-Hydroxy-2-methylpyridine-4,5-dicarboxylate)

SMILES for HMDB0006955 (3-Hydroxy-2-methylpyridine-4,5-dicarboxylate)

INCHI for HMDB0006955 (3-Hydroxy-2-methylpyridine-4,5-dicarboxylate)

Structure for HMDB0006955 (3-Hydroxy-2-methylpyridine-4,5-dicarboxylate)

3D Structure for HMDB0006955 (3-Hydroxy-2-methylpyridine-4,5-dicarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra