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Showing metabocard for Picolinamide (HMDB0256533)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:02:52 UTC
Update Date2021-09-26 23:12:16 UTC
HMDB IDHMDB0256533
Secondary Accession NumbersNone
Metabolite Identification
Common NamePicolinamide
Descriptionpicolinamide belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide. Based on a literature review very few articles have been published on picolinamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Picolinamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Picolinamide 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 HMDB0256533 (Picolinamide)


  Mrv1652304272018342D          

  9  9  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
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3D MOL for HMDB0256533 (Picolinamide)

HMDB0256533
     RDKit          3D
Picolinamide
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5595    1.2309   -0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.1102   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -1.0958   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.1328   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -1.0598   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -1.0571   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    0.1188   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    1.2831   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    1.2941   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    2.1458    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -1.3941    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -2.0205   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.0242   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    0.1112   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    2.2247    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0256533 (Picolinamide)


  Mrv1652304272018342D          

  9  9  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256533

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)

> <INCHI_KEY>
IBBMAWULFFBRKK-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O

> <MOLECULAR_WEIGHT>
122.127

> <EXACT_MASS>
122.048012821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.827621419405823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-2-carboximidic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.6378083806280169

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.733571476171836

> <JCHEM_PKA_STRONGEST_BASIC>
4.89742193114799

> <JCHEM_POLAR_SURFACE_AREA>
56.97

> <JCHEM_REFRACTIVITY>
43.5441

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256533 (Picolinamide)

HMDB0256533
     RDKit          3D
Picolinamide
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.5595    1.2309   -0.0508 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351    0.1102   -0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -1.0958   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    0.1328   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -1.0598   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -1.0571   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    0.1188   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    1.2831   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    1.2941   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    2.1458    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -1.3941    0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -2.0205   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -2.0242   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    0.1112   -0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    2.2247    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0256533 (Picolinamide)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.770   4.001   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      -1.540   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -3.080   2.667   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    6    8                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    4    5                                                       
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0256533 (Picolinamide)

COMPND    HMDB0256533
HETATM    1  N1  UNL     1       2.560   1.231  -0.051  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.935   0.110  -0.135  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.592  -1.096  -0.231  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.488   0.133  -0.128  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.194  -1.060  -0.218  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.567  -1.057  -0.213  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.279   0.119  -0.120  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.560   1.283  -0.032  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.216   1.294  -0.036  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.091   2.146   0.022  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.355  -1.394   0.356  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.342  -2.021  -0.294  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.079  -2.024  -0.286  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.359   0.111  -0.116  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.108   2.225   0.042  1.00  0.00           H  
CONECT    1    2    2   10
CONECT    2    3    4
CONECT    3   11
CONECT    4    5    5    9
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9   15
END
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SMILES for HMDB0256533 (Picolinamide)

OC(=N)C1=CC=CC=N1
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INCHI for HMDB0256533 (Picolinamide)

InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Aminocarbonyl-pyridineChEBI
2-CarbamoylpyridineChEBI
2-PyridinecarboxamideChEBI
alpha-PicolinamideChEBI
Picolinic acid amideChEBI
PicolinoylamideChEBI
a-PicolinamideGenerator
Α-picolinamideGenerator
Picolinate amideGenerator
Chemical FormulaC6H6N2O
Average Molecular Weight122.127
Monoisotopic Molecular Weight122.048012821
IUPAC Namepyridine-2-carboximidic acid
Traditional Namepyridine-2-carboxamide
CAS Registry NumberNot Available
SMILES
OC(=N)C1=CC=CC=N1
InChI Identifier
InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
InChI KeyIBBMAWULFFBRKK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridinecarboxamides. Pyridinecarboxamides are compounds containing a pyridine ring bearing a carboxamide.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxamides
Alternative Parents
Substituents
  • Pyridinecarboxamide
  • 2-heteroaryl carboxamide
  • Heteroaromatic compound
  • Primary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • 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 Descriptors
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
logP0.03ALOGPS
logP0.64ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)6.73ChemAxon
pKa (Strongest Basic)4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area56.97 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.54 m³·mol⁻¹ChemAxon
Polarizability11.83 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]+122.05230932474
DeepCCS[M-H]-118.70130932474
DeepCCS[M-2H]-155.53330932474
DeepCCS[M+Na]+130.61230932474
AllCCS[M+H]+124.832859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+129.432859911
AllCCS[M+Na]+130.732859911
AllCCS[M-H]-121.532859911
AllCCS[M+Na-2H]-123.532859911
AllCCS[M+HCOO]-125.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PicolinamideOC(=N)C1=CC=CC=N11917.4Standard polar33892256
PicolinamideOC(=N)C1=CC=CC=N11322.4Standard non polar33892256
PicolinamideOC(=N)C1=CC=CC=N11302.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Picolinamide,2TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CC=CC=N11395.1Semi standard non polar33892256
Picolinamide,2TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CC=CC=N11427.6Standard non polar33892256
Picolinamide,2TMS,isomer #1C[Si](C)(C)N=C(O[Si](C)(C)C)C1=CC=CC=N11880.0Standard polar33892256
Picolinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=N11850.0Semi standard non polar33892256
Picolinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=N11812.9Standard non polar33892256
Picolinamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=N12128.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Picolinamide GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Picolinamide GC-MS (1 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Picolinamide GC-MS (2 TMS) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Picolinamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i3-9600000000-929fdbfe91e0c318858f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Picolinamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Picolinamide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Picolinamide GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide LC-ESI-QQ 10V, positive-QTOFsplash10-00di-0900000000-3aa3f3dcbd35436e2b952020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide LC-ESI-QQ 20V, positive-QTOFsplash10-056s-9700000000-bd1f61985a3560a9bdb82020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide LC-ESI-QQ 30V, positive-QTOFsplash10-004i-9000000000-a9adc101d1646d1ca1432020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide LC-ESI-QQ 40V, positive-QTOFsplash10-004i-9000000000-4cdf84a4de8d26a1a3622020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide LC-ESI-QQ 50V, positive-QTOFsplash10-004i-9000000000-77af5ea03f2e4fa04bed2020-07-21HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide Orbitrap 1V, positive-QTOFsplash10-00di-0900000000-c7fed7672bc78f1afa552020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide Orbitrap 1V, positive-QTOFsplash10-00di-0900000000-2b2360ef298945e4d7dc2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide Orbitrap 2V, positive-QTOFsplash10-00di-1900000000-f477073f075e3b44135d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide Orbitrap 2V, positive-QTOFsplash10-00di-2900000000-8ad7893cac64a98d9af82020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide Orbitrap 2V, positive-QTOFsplash10-00di-3900000000-858e7d8d2197ac19a84d2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide Orbitrap 3V, positive-QTOFsplash10-006t-9700000000-00916b1ce34c468702fb2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide Orbitrap 4V, positive-QTOFsplash10-0002-9100000000-b054ed901ceeee0d18e12020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide Orbitrap 5V, positive-QTOFsplash10-0002-9000000000-cee68092946106ef782f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide Orbitrap 6V, positive-QTOFsplash10-0002-9000000000-7192deff21cc549b68242020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide Orbitrap 7V, positive-QTOFsplash10-002b-9000000000-b03473611667395045af2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide Orbitrap 9V, positive-QTOFsplash10-0fba-9000000000-75897b37e61a4778c5932020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide n/a 8V, positive-QTOFsplash10-0a4i-1900000000-5084bd715db6745d29342020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Picolinamide n/a 8V, positive-QTOFsplash10-004i-9000000000-c4bde291827937c0cb8b2020-07-22HMDB team, MONAView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart 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 ID14342
KEGG Compound IDC01950
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID8200
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1274821
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 ]