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Showing metabocard for 3-Hydroxypyridine sulfate (HMDB0240652)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2020-06-03 17:08:33 UTC
Update Date2022-09-22 18:34:32 UTC
HMDB IDHMDB0240652
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Hydroxypyridine sulfate
Description3-hydroxypyridine sulfate, also known as 3-pyridinol sulfuric acid or 3-pyridinol sulphate, belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group. Based on a literature review very few articles have been published on 3-hydroxypyridine sulfate.
Structure
Data?1591301219
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240652 (3-Hydroxypyridine sulfate)


  Mrv1652306032019032D          

 11 11  0  0  0  0            999 V2000
   10.3752   -3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -3.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -4.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897   -5.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -3.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -4.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -3.8507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9472   -3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8205   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  5  7  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
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3D MOL for HMDB0240652 (3-Hydroxypyridine sulfate)

HMDB0240652
     RDKit          3D
3-Hydroxypyridine sulfate
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6349   -1.0999    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.0741    0.2833 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8665    0.8672    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.7694   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.8564    0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -0.5544   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.2929    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.5754   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480   -0.0263   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -0.8566   -1.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -1.1226   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.7425   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.7201    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    1.2490    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    0.1763   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -1.8026   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
M  END
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3D SDF for HMDB0240652 (3-Hydroxypyridine sulfate)


  Mrv1652306032019032D          

 11 11  0  0  0  0            999 V2000
   10.3752   -3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896   -3.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3753   -4.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897   -5.0881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -3.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5183   -3.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -4.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329   -3.8507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9472   -3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6455   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8205   -4.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  5  7  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0240652

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)

> <INCHI_KEY>
BDERIBJTVYFANV-UHFFFAOYSA-N

> <FORMULA>
C5H5NO4S

> <MOLECULAR_WEIGHT>
175.16

> <EXACT_MASS>
174.993928819

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.259993591184159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(pyridin-3-yl)oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.1794201849428005

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.0332668016122044

> <JCHEM_PKA_STRONGEST_BASIC>
3.811434336465619

> <JCHEM_POLAR_SURFACE_AREA>
76.49000000000001

> <JCHEM_REFRACTIVITY>
35.8738

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridin-3-yloxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240652 (3-Hydroxypyridine sulfate)

HMDB0240652
     RDKit          3D
3-Hydroxypyridine sulfate
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6349   -1.0999    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.0741    0.2833 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8665    0.8672    1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.7694   -1.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.8564    0.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -0.5544   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    0.2929    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    0.5754   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480   -0.0263   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6801   -0.8566   -1.8689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841   -1.1226   -1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.7425   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.7201    1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    1.2490    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    0.1763   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1658   -1.8026   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4 12  1  0
  7 13  1  0
  8 14  1  0
  9 15  1  0
 11 16  1  0
M  END
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PDB for HMDB0240652 (3-Hydroxypyridine sulfate)

HEADER    PROTEIN                                 03-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-20         0                                  
HETATM    1  C   UNK     0      19.367  -7.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.701  -6.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.367  -8.728   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      20.701  -9.498   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      22.034  -7.188   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      23.368  -6.418   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      22.034  -8.728   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      24.701  -7.188   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      26.035  -6.418   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      25.472  -8.521   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      23.932  -8.521   0.000  0.00  0.00           O+0
CONECT    1    3    2                                                       
CONECT    2    1    5                                                       
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    2    7    6                                                  
CONECT    6    5    8                                                       
CONECT    7    5    4                                                       
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0240652 (3-Hydroxypyridine sulfate)

COMPND    HMDB0240652
HETATM    1  O1  UNL     1       3.635  -1.100   0.190  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.521  -0.074   0.283  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.867   0.867   1.391  1.00  0.00           O  
HETATM    4  O3  UNL     1       2.565   0.769  -1.168  1.00  0.00           O  
HETATM    5  O4  UNL     1       1.059  -0.856   0.490  1.00  0.00           O  
HETATM    6  C1  UNL     1      -0.144  -0.554  -0.057  1.00  0.00           C  
HETATM    7  C2  UNL     1      -1.055   0.293   0.530  1.00  0.00           C  
HETATM    8  C3  UNL     1      -2.280   0.575  -0.067  1.00  0.00           C  
HETATM    9  C4  UNL     1      -2.548  -0.026  -1.272  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.680  -0.857  -1.869  1.00  0.00           N  
HETATM   11  C5  UNL     1      -0.484  -1.123  -1.270  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.621   1.743  -1.009  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.765   0.720   1.471  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.971   1.249   0.428  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.506   0.176  -1.769  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.166  -1.803  -1.811  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   12
CONECT    5    6
CONECT    6    7    7   11
CONECT    7    8   13
CONECT    8    9    9   14
CONECT    9   10   15
CONECT   10   11   11
CONECT   11   16
END
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SMILES for HMDB0240652 (3-Hydroxypyridine sulfate)

OS(=O)(=O)OC1=CN=CC=C1
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INCHI for HMDB0240652 (3-Hydroxypyridine sulfate)

InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Pyridinol sulfateChEBI
3-Pyridinol sulfuric acidGenerator
3-Pyridinol sulphateGenerator
3-Pyridinol sulphuric acidGenerator
3-Hydroxypyridine sulfuric acidGenerator
3-Hydroxypyridine sulphateGenerator
3-Hydroxypyridine sulphuric acidGenerator
3-HydroxypyridinesulfateHMDB
3-HydroxypyridinesulphateHMDB
Chemical FormulaC5H5NO4S
Average Molecular Weight175.16
Monoisotopic Molecular Weight174.993928819
IUPAC Name(pyridin-3-yl)oxidanesulfonic acid
Traditional Namepyridin-3-yloxidanesulfonic acid
CAS Registry Number1955-23-3
SMILES
OS(=O)(=O)OC1=CN=CC=C1
InChI Identifier
InChI=1S/C5H5NO4S/c7-11(8,9)10-5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
InChI KeyBDERIBJTVYFANV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as arylsulfates. These are organic compounds containing a sulfate group that carries an aryl group through an ether group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentArylsulfates
Alternative Parents
Substituents
  • Arylsulfate
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen 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 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
logP-1.4ALOGPS
logP-2.2ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)-3ChemAxon
pKa (Strongest Basic)3.81ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.49 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.87 m³·mol⁻¹ChemAxon
Polarizability14.26 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]+129.44530932474
DeepCCS[M-H]-126.49430932474
DeepCCS[M-2H]-162.78130932474
DeepCCS[M+Na]+138.22930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxypyridine sulfateOS(=O)(=O)OC1=CN=CC=C12638.1Standard polar33892256
3-Hydroxypyridine sulfateOS(=O)(=O)OC1=CN=CC=C11375.9Standard non polar33892256
3-Hydroxypyridine sulfateOS(=O)(=O)OC1=CN=CC=C11487.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxypyridine sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CN=C11579.2Semi standard non polar33892256
3-Hydroxypyridine sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CN=C11523.7Standard non polar33892256
3-Hydroxypyridine sulfate,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OC1=CC=CN=C12351.0Standard polar33892256
3-Hydroxypyridine sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CN=C11826.1Semi standard non polar33892256
3-Hydroxypyridine sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CN=C11787.6Standard non polar33892256
3-Hydroxypyridine sulfate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CN=C12445.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxypyridine sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxypyridine sulfate 30V, Negative-QTOFsplash10-0006-9000000000-161da6ad677084defa582021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Hydroxypyridine sulfate 10V, Negative-QTOFsplash10-00dl-4900000000-c87611676541d644f6212021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxypyridine sulfate 10V, Negative-QTOFsplash10-00di-0900000000-dac17efe6d1ec322bfdc2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxypyridine sulfate 20V, Negative-QTOFsplash10-00di-0900000000-dac17efe6d1ec322bfdc2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxypyridine sulfate 40V, Negative-QTOFsplash10-006t-9800000000-add045d0fd5874b512492021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxypyridine sulfate 10V, Positive-QTOFsplash10-004i-2900000000-6fe9c923b729ca2ea7ff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxypyridine sulfate 20V, Positive-QTOFsplash10-01sm-9000000000-8186c57f490db423355e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxypyridine sulfate 40V, Positive-QTOFsplash10-004i-9000000000-7a657b96fa11c1f8bf092021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16232314
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22642043
PDB IDNot Available
ChEBI ID133559
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. Zhu Y, Wang P, Sha W, Sang S: Urinary Biomarkers of Whole Grain Wheat Intake Identified by Non-targeted and Targeted Metabolomics Approaches. Sci Rep. 2016 Nov 2;6:36278. doi: 10.1038/srep36278. [PubMed:27805021 ]
  2. Mair RD, Sirich TL, Plummer NS, Meyer TW: Characteristics of Colon-Derived Uremic Solutes. Clin J Am Soc Nephrol. 2018 Sep 7;13(9):1398-1404. doi: 10.2215/CJN.03150318. Epub 2018 Aug 7. [PubMed:30087103 ]