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Showing metabocard for 6-Methyl-2-pyridinecarboxylic acid (HMDB0247665)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:42:39 UTC
Update Date2021-09-26 22:57:29 UTC
HMDB IDHMDB0247665
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Methyl-2-pyridinecarboxylic acid
Description6-Methyl-2-pyridinecarboxylic acid, also known as 6-methylpicolinate, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on 6-Methyl-2-pyridinecarboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-methyl-2-pyridinecarboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Methyl-2-pyridinecarboxylic acid 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 HMDB0247665 (6-Methyl-2-pyridinecarboxylic acid)


  Mrv1652309112102422D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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
    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 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0247665 (6-Methyl-2-pyridinecarboxylic acid)

HMDB0247665
     RDKit          3D
6-Methyl-2-pyridinecarboxylic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4184    0.8898   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.1768   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -0.9480    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -1.6354    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -1.1662    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -0.0370   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    0.4474   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -0.1361   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    1.5860   -1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.6187   -0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    1.2525    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    0.2362   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    1.7330   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -1.2968    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -2.5268    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -1.6750    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    2.4810   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0247665 (6-Methyl-2-pyridinecarboxylic acid)


  Mrv1652309112102422D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    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
    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 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247665

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)

> <INCHI_KEY>
LTUUGSGSUZRPRV-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.138

> <EXACT_MASS>
137.047678469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.552425467290437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylpyridine-2-carboxylic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.8074181486239629

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0129584298976235

> <JCHEM_PKA_STRONGEST_BASIC>
5.647358755339726

> <JCHEM_POLAR_SURFACE_AREA>
50.19

> <JCHEM_REFRACTIVITY>
35.376799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methylpyridine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247665 (6-Methyl-2-pyridinecarboxylic acid)

HMDB0247665
     RDKit          3D
6-Methyl-2-pyridinecarboxylic acid
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.4184    0.8898   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.1768   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492   -0.9480    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -1.6354    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -1.1662    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1835   -0.0370   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    0.4474   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5349   -0.1361   -0.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012    1.5860   -1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.6187   -0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    1.2525    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    0.2362   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    1.7330   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -1.2968    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407   -2.5268    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0319   -1.6750    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    2.4810   -1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0247665 (6-Methyl-2-pyridinecarboxylic acid)

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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   0.000   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0247665 (6-Methyl-2-pyridinecarboxylic acid)

COMPND    HMDB0247665
HETATM    1  C1  UNL     1       2.418   0.890  -0.344  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.136   0.177  -0.031  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.249  -0.948   0.760  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.094  -1.635   1.073  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.114  -1.166   0.582  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.184  -0.037  -0.206  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.456   0.447  -0.717  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.535  -0.136  -0.465  1.00  0.00           O  
HETATM    9  O2  UNL     1      -2.501   1.586  -1.508  1.00  0.00           O  
HETATM   10  N1  UNL     1      -0.045   0.619  -0.500  1.00  0.00           N  
HETATM   11  H1  UNL     1       2.800   1.253   0.642  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.135   0.236  -0.860  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.195   1.733  -1.008  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.220  -1.297   1.135  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.141  -2.527   1.694  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.032  -1.675   0.805  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.521   2.481  -1.051  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5    5   15
CONECT    5    6   16
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT    9   17
END
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SMILES for HMDB0247665 (6-Methyl-2-pyridinecarboxylic acid)

CC1=CC=CC(=N1)C(O)=O
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INCHI for HMDB0247665 (6-Methyl-2-pyridinecarboxylic acid)

InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Methyl-2-pyridinecarboxylateGenerator
6-MethylpicolinateHMDB
Chemical FormulaC7H7NO2
Average Molecular Weight137.138
Monoisotopic Molecular Weight137.047678469
IUPAC Name6-methylpyridine-2-carboxylic acid
Traditional Name6-methylpyridine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=CC=CC(=N1)C(O)=O
InChI Identifier
InChI=1S/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/h2-4H,1H3,(H,9,10)
InChI KeyLTUUGSGSUZRPRV-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine carboxylic acid
  • Methylpyridine
  • 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
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
PropertyValueSource
logP0.58ALOGPS
logP-0.81ChemAxon
logS-0.74ALOGPS
pKa (Strongest Acidic)1.01ChemAxon
pKa (Strongest Basic)5.65ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.38 m³·mol⁻¹ChemAxon
Polarizability13.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+125.00130932474
DeepCCS[M-H]-121.3630932474
DeepCCS[M-2H]-158.65230932474
DeepCCS[M+Na]+133.79130932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+126.832859911
AllCCS[M+NH4]+135.432859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-124.532859911
AllCCS[M+Na-2H]-126.432859911
AllCCS[M+HCOO]-128.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.6315 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.4 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1265.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid344.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid95.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid206.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid67.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid286.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid260.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)119.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid687.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid183.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid922.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid216.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid259.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate484.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA274.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water259.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Methyl-2-pyridinecarboxylic acidCC1=CC=CC(=N1)C(O)=O2085.5Standard polar33892256
6-Methyl-2-pyridinecarboxylic acidCC1=CC=CC(=N1)C(O)=O1249.9Standard non polar33892256
6-Methyl-2-pyridinecarboxylic acidCC1=CC=CC(=N1)C(O)=O1272.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-2-pyridinecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ko-9400000000-1026d3ec938b90f3915c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-2-pyridinecarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-2-pyridinecarboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyl-2-pyridinecarboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-2-pyridinecarboxylic acid 10V, Positive-QTOFsplash10-000f-9600000000-9f616a978fbbb9c172b92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-2-pyridinecarboxylic acid 20V, Positive-QTOFsplash10-0006-9000000000-a33dfd9c2f02a3a104712021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-2-pyridinecarboxylic acid 40V, Positive-QTOFsplash10-014l-9000000000-92930b32bde5fad320032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-2-pyridinecarboxylic acid 10V, Negative-QTOFsplash10-0006-9000000000-eef4c1f804c025cbb9782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-2-pyridinecarboxylic acid 20V, Negative-QTOFsplash10-0006-9000000000-eef4c1f804c025cbb9782021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyl-2-pyridinecarboxylic acid 40V, Negative-QTOFsplash10-00kf-9000000000-ffe8375f432963d5df8a2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID63466
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70282
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 ]