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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-11 16:14:28 UTC

Update Date

2021-09-14 15:46:59 UTC

HMDB ID

HMDB0006794

Secondary Accession Numbers

HMDB06794

Metabolite Identification

Common Name

5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate

Description

5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 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 5-(2'-carboxyethyl)-4,6-dihydroxypicolinate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate.

Structure

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

  Mrv0541 02231220512D          

 16 16  0  0  0  0            999 V2000
   -0.2191    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    1.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -0.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326   -0.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216   -0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -0.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -0.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351   -0.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006794

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4,11H,1-2H2,(H,12,13)(H,15,16)

> <INCHI_KEY>
PAKGMMKOUIXEKV-UHFFFAOYSA-N

> <FORMULA>
C9H9NO6

> <MOLECULAR_WEIGHT>
227.1709

> <EXACT_MASS>
227.042987025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.85860005437544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.45332399000000023

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.8539559274662696

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.533677528916019

> <JCHEM_PKA_STRONGEST_BASIC>
-5.397338741243006

> <JCHEM_POLAR_SURFACE_AREA>
124.26000000000002

> <JCHEM_REFRACTIVITY>
50.69080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-carboxyethyl)-4-hydroxy-6-oxo-5H-pyridine-2-carboxylic 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      -0.409   1.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.923   1.812   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.409  -0.503   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.741   1.812   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.259   1.039   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.916   3.350   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.923  -1.272   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -1.741  -1.272   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.077   1.039   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.259  -0.503   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.767  -0.229   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.587  -1.272   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.212  -0.266   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.013  -1.460   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.583  -2.807   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.919  -0.506   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2                                                            
CONECT    7    3   10                                                       
CONECT    8    3                                                            
CONECT    9    4   11                                                       
CONECT   10    5   12    7                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10   15   16                                                  
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   12                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(2'-Carboxyethyl)-4,6-dihydroxypicolinic acid	Generator
5-(beta-Carboxyethyl)-4,6-dihydroxypicolinate	HMDB
5-(2-Carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylate	Generator, HMDB

Chemical Formula

C₉H₉NO₆

Average Molecular Weight

227.1709

Monoisotopic Molecular Weight

227.042987025

IUPAC Name

5-(2-carboxyethyl)-4-hydroxy-6-oxo-5,6-dihydropyridine-2-carboxylic acid

Traditional Name

5-(2-carboxyethyl)-4-hydroxy-6-oxo-5H-pyridine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O

InChI Identifier

InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3-4,11H,1-2H2,(H,12,13)(H,15,16)

InChI Key

PAKGMMKOUIXEKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Hydropyridines

Direct Parent

Dihydropyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Dihydropyridinecarboxylic acid derivative
Dicarboxylic acid or derivatives
N-acylimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Enol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0006794)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

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	2.13 g/L	ALOGPS
logP	-0.38	ALOGPS
logP	-0.45	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	2.53	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.26 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.69 m³·mol⁻¹	ChemAxon
Polarizability	19.86 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]+	147.972	30932474
DeepCCS	[M-H]-	145.529	30932474
DeepCCS	[M-2H]-	180.707	30932474
DeepCCS	[M+Na]+	155.921	30932474
AllCCS	[M+H]+	148.3	32859911
AllCCS	[M+H-H2O]+	144.5	32859911
AllCCS	[M+NH4]+	151.9	32859911
AllCCS	[M+Na]+	153.0	32859911
AllCCS	[M-H]-	145.7	32859911
AllCCS	[M+Na-2H]-	145.9	32859911
AllCCS	[M+HCOO]-	146.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate	OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O	3453.1	Standard polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate	OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O	1742.1	Standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate	OC(=O)CCC1C(O)=CC(=NC1=O)C(O)=O	2047.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O	2135.5	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=NC(=O)C1CCC(=O)O	2101.0	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O)=C1	2052.5	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C)C=C1O	2088.0	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O[Si](C)(C)C	2143.9	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O[Si](C)(C)C)=C1	2095.9	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C)C=C1O[Si](C)(C)C	2123.7	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O	2367.0	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=NC(=O)C1CCC(=O)O	2324.0	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O)=C1	2308.9	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O	2510.1	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	2549.5	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=NC(=O)C(CCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C1	2535.3	Semi standard non polar	33892256
5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	2717.1	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 - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lu-5920000000-34db0eebe1998991028c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate GC-MS (3 TMS) - 70eV, Positive	splash10-00b9-6139200000-372ff3e14b1d8b8604e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 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 - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Positive-QTOF	splash10-03di-0490000000-b25973ab1bfbe54d9520	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Positive-QTOF	splash10-03e9-0920000000-95ceef583dd5d9905638	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Positive-QTOF	splash10-0fki-8900000000-ea0ce6faafbf07ed0e5f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Negative-QTOF	splash10-056r-0390000000-a8eaed9d1539e12b41ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Negative-QTOF	splash10-0bw9-1940000000-40880fc7ca5263df22be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Negative-QTOF	splash10-052f-9500000000-b1845995bab276ba2f4d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Negative-QTOF	splash10-03gi-0950000000-4de548e96ed211ba61e5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Negative-QTOF	splash10-01q0-0900000000-aa196a883e346a1513bf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Negative-QTOF	splash10-01p6-4900000000-6994f2501e6d5238a198	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 10V, Positive-QTOF	splash10-03fr-0690000000-168c424843335c4e4891	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 20V, Positive-QTOF	splash10-00xr-0910000000-7595296cb7f7b64e62be	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate 40V, Positive-QTOF	splash10-00lb-6900000000-f6f1a3bbadbb719fbe2b	2021-09-25	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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

FDB024082

KNApSAcK ID

Not Available

Chemspider ID

35016024

KEGG Compound ID

C05655

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for 5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate (HMDB0006794)

MOL for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

3D MOL for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

3D SDF for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

3D-SDF for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

PDB for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

3D PDB for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

SMILES for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

INCHI for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

Structure for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

3D Structure for HMDB0006794 (5-(2'-Carboxyethyl)-4,6-Dihydroxypicolinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra