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Showing metabocard for 6-Methoxy-pyridine-3-carboxylic acid (HMDB0059749)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-02-26 19:02:00 UTC
Update Date2023-02-21 17:29:19 UTC
HMDB IDHMDB0059749
Secondary Accession Numbers
  • HMDB59749
Metabolite Identification
Common Name6-Methoxy-pyridine-3-carboxylic acid
Description6-Methoxy-pyridine-3-carboxylic acid belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. 6-Methoxy-pyridine-3-carboxylic acid is a moderately basic compound (based on its pKa).
Structure
Data?1677000559
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059749 (6-Methoxy-pyridine-3-carboxylic acid)


  Mrv0541 02261312012D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0059749 (6-Methoxy-pyridine-3-carboxylic acid)

HMDB0059749
     RDKit          3D
6-Methoxy-pyridine-3-carboxylic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4183   -0.4944    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    0.5998    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    0.4422    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    1.5202   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.3190   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    0.1265    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -0.0377    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.9286   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -1.2429    0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.9218    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.7497    0.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -0.4626    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -0.5410    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -1.4160    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    2.4819   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    2.1443   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -1.8105   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -1.8859    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0059749 (6-Methoxy-pyridine-3-carboxylic acid)


  Mrv0541 02261312012D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059749

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4H,1H3,(H,9,10)

> <INCHI_KEY>
NVDJVEQITUWZDT-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.365313643566683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methoxypyridine-3-carboxylic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.8499425613333335

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.772665932891152

> <JCHEM_PKA_STRONGEST_BASIC>
1.0356605951128564

> <JCHEM_POLAR_SURFACE_AREA>
59.42

> <JCHEM_REFRACTIVITY>
37.934

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxypyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059749 (6-Methoxy-pyridine-3-carboxylic acid)

HMDB0059749
     RDKit          3D
6-Methoxy-pyridine-3-carboxylic acid
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4183   -0.4944    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    0.5998    0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    0.4422    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475    1.5202   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.3190   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100    0.1265    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -0.0377    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6991    0.9286   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524   -1.2429    0.4636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.9218    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   -0.7497    0.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -0.4626    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -0.5410    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -1.4160    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    2.4819   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    2.1443   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635   -1.8105   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -1.8859    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0059749 (6-Methoxy-pyridine-3-carboxylic acid)

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0059749 (6-Methoxy-pyridine-3-carboxylic acid)

COMPND    HMDB0059749
HETATM    1  C1  UNL     1       3.418  -0.494   0.606  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.592   0.600   0.247  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.232   0.442   0.222  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.448   1.520  -0.130  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.928   1.319  -0.142  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.510   0.126   0.173  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.959  -0.038   0.146  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.699   0.929  -0.172  1.00  0.00           O  
HETATM    9  O3  UNL     1      -3.552  -1.243   0.464  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.684  -0.922   0.518  1.00  0.00           C  
HETATM   11  N1  UNL     1       0.647  -0.750   0.537  1.00  0.00           N  
HETATM   12  H1  UNL     1       4.388  -0.463   0.060  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.556  -0.541   1.699  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.882  -1.416   0.297  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.870   2.482  -0.386  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.559   2.144  -0.414  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.064  -1.811  -0.200  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.078  -1.886   0.777  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   10
CONECT    7    8    8    9
CONECT    9   17
CONECT   10   11   11   18
END
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SMILES for HMDB0059749 (6-Methoxy-pyridine-3-carboxylic acid)

COC1=CC=C(C=N1)C(O)=O
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INCHI for HMDB0059749 (6-Methoxy-pyridine-3-carboxylic acid)

InChI=1S/C7H7NO3/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4H,1H3,(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-Methoxy-pyridine-3-carboxylateGenerator
6-Methoxypyridine-3-carboxylateGenerator
6-MethoxynicotinateGenerator
Chemical FormulaC7H7NO3
Average Molecular Weight153.1354
Monoisotopic Molecular Weight153.042593095
IUPAC Name6-methoxypyridine-3-carboxylic acid
Traditional Name6-methoxypyridine-3-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=N1)C(O)=O
InChI Identifier
InChI=1S/C7H7NO3/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4H,1H3,(H,9,10)
InChI KeyNVDJVEQITUWZDT-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
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
Water Solubility21.4 g/LALOGPS
logP0.44ALOGPS
logP0.85ChemAxon
logS-0.86ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)1.04ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.42 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.93 m³·mol⁻¹ChemAxon
Polarizability14.37 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
DarkChem[M+H]+133.76131661259
DarkChem[M-H]-132.26531661259
DeepCCS[M+H]+128.12430932474
DeepCCS[M-H]-124.36130932474
DeepCCS[M-2H]-161.60430932474
DeepCCS[M+Na]+136.83230932474
AllCCS[M+H]+132.532859911
AllCCS[M+H-H2O]+127.932859911
AllCCS[M+NH4]+136.732859911
AllCCS[M+Na]+137.932859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-132.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Methoxy-pyridine-3-carboxylic acidCOC1=CC=C(C=N1)C(O)=O2295.3Standard polar33892256
6-Methoxy-pyridine-3-carboxylic acidCOC1=CC=C(C=N1)C(O)=O1392.6Standard non polar33892256
6-Methoxy-pyridine-3-carboxylic acidCOC1=CC=C(C=N1)C(O)=O1406.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Methoxy-pyridine-3-carboxylic acid,1TMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C)C=N11529.0Semi standard non polar33892256
6-Methoxy-pyridine-3-carboxylic acid,1TBDMS,isomer #1COC1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=N11742.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pbi-3900000000-fe29e2adf5186a61f1da2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9620000000-13dfa8389c023c30a1072017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 10V, Positive-QTOFsplash10-0udi-0900000000-2f6dbbc8e33ab53e611a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 20V, Positive-QTOFsplash10-0udi-0900000000-a9a5a9916e41f9c1d4b82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 40V, Positive-QTOFsplash10-0w30-9400000000-563add1189d9b0bb3b582015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 10V, Negative-QTOFsplash10-0zfr-1900000000-3bedb1da8853f18719c12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 20V, Negative-QTOFsplash10-0pb9-3900000000-8ae625a02a8cf57aeb082015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 40V, Negative-QTOFsplash10-0a4i-9100000000-e620ec5dd8ebf77c203f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 10V, Positive-QTOFsplash10-0udi-0900000000-dc267d1bf9c290c617b32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 20V, Positive-QTOFsplash10-000i-0900000000-e45855d34a6dcfa0382d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 40V, Positive-QTOFsplash10-0udi-9000000000-e54e5bd5aee5db23f7472021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 10V, Negative-QTOFsplash10-0a4i-0900000000-1f97b7588ff3cf78e0dc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 20V, Negative-QTOFsplash10-0a4i-2900000000-c965e893cf0744f26c382021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methoxy-pyridine-3-carboxylic acid 40V, Negative-QTOFsplash10-0a4i-9000000000-3272a372479aa4effee02021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound592499
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 ReferencesNot Available