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Showing metabocard for 2,6-Dihydroxy-3-cyanopyridine (HMDB0245515)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:34:44 UTC
Update Date2021-09-26 22:54:01 UTC
HMDB IDHMDB0245515
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,6-Dihydroxy-3-cyanopyridine
Description2,6-Dihydroxy-3-cyanopyridine, also known as 2,6-CNDP or 3-cyano-2,6-dihydroxypyridine, belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group. Based on a literature review very few articles have been published on 2,6-Dihydroxy-3-cyanopyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-dihydroxy-3-cyanopyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Dihydroxy-3-cyanopyridine 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 HMDB0245515 (2,6-Dihydroxy-3-cyanopyridine)


  Mrv1652309112100352D          

 10 10  0  0  0  0            999 V2000
    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  6 10  1  0  0  0  0
M  END
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3D MOL for HMDB0245515 (2,6-Dihydroxy-3-cyanopyridine)

HMDB0245515
     RDKit          3D
2,6-Dihydroxy-3-cyanopyridine
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.9715    1.9844    0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654    1.3995    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    0.6861    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    1.3537    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    0.6248    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -0.7545    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -1.4323    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -1.4020    0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -0.7059    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.3727    0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    2.4321    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.1795    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -2.4409    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -1.5518   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9  3  2  0
  4 11  1  0
  5 12  1  0
  8 13  1  0
 10 14  1  0
M  END
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3D SDF for HMDB0245515 (2,6-Dihydroxy-3-cyanopyridine)


  Mrv1652309112100352D          

 10 10  0  0  0  0            999 V2000
    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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245515

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=CC(=O)N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H4N2O2/c7-3-4-1-2-5(9)8-6(4)10/h1-2H,(H2,8,9,10)

> <INCHI_KEY>
BFHKYHMCIAMQIN-UHFFFAOYSA-N

> <FORMULA>
C6H4N2O2

> <MOLECULAR_WEIGHT>
136.11

> <EXACT_MASS>
136.027277377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.965188379406982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-oxo-1,6-dihydropyridine-3-carbonitrile

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.1874871273333334

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.898418468305833

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4342886408632864

> <JCHEM_PKA_STRONGEST_BASIC>
-5.542047716995593

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
44.3023

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-oxo-1H-pyridine-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245515 (2,6-Dihydroxy-3-cyanopyridine)

HMDB0245515
     RDKit          3D
2,6-Dihydroxy-3-cyanopyridine
 14 14  0  0  0  0  0  0  0  0999 V2000
   -2.9715    1.9844    0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654    1.3995    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102    0.6861    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    1.3537    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    0.6248    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6451   -0.7545    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7288   -1.4323    0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4708   -1.4020    0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6751   -0.7059    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.3727    0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    2.4321    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    1.1795    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -2.4409    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -1.5518   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9  3  2  0
  4 11  1  0
  5 12  1  0
  8 13  1  0
 10 14  1  0
M  END
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PDB for HMDB0245515 (2,6-Dihydroxy-3-cyanopyridine)

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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0245515 (2,6-Dihydroxy-3-cyanopyridine)

COMPND    HMDB0245515
HETATM    1  N1  UNL     1      -2.972   1.984   0.023  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.965   1.400   0.028  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.710   0.686   0.050  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.502   1.354   0.057  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.672   0.625   0.078  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.645  -0.754   0.092  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.729  -1.432   0.112  1.00  0.00           O  
HETATM    8  N2  UNL     1       0.471  -1.402   0.086  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.675  -0.706   0.066  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.910  -1.373   0.059  1.00  0.00           O  
HETATM   11  H1  UNL     1       0.466   2.432   0.044  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.601   1.180   0.082  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.433  -2.441   0.097  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.287  -1.552  -0.875  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    9    9
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6    7    7    8
CONECT    8    9   13
CONECT    9   10
CONECT   10   14
END
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SMILES for HMDB0245515 (2,6-Dihydroxy-3-cyanopyridine)

OC1=C(C=CC(=O)N1)C#N
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INCHI for HMDB0245515 (2,6-Dihydroxy-3-cyanopyridine)

InChI=1S/C6H4N2O2/c7-3-4-1-2-5(9)8-6(4)10/h1-2H,(H2,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,6-CNDPHMDB
3-Cyano-2,6-dihydroxypyridineHMDB
Chemical FormulaC6H4N2O2
Average Molecular Weight136.11
Monoisotopic Molecular Weight136.027277377
IUPAC Name2-hydroxy-6-oxo-1,6-dihydropyridine-3-carbonitrile
Traditional Name2-hydroxy-6-oxo-1H-pyridine-3-carbonitrile
CAS Registry NumberNot Available
SMILES
OC1=C(C=CC(=O)N1)C#N
InChI Identifier
InChI=1S/C6H4N2O2/c7-3-4-1-2-5(9)8-6(4)10/h1-2H,(H2,8,9,10)
InChI KeyBFHKYHMCIAMQIN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-pyridinecarbonitriles. These are organic compounds containing a pyridine ring substituted at the 3-position by a carbonitrile group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub Class3-pyridinecarbonitriles
Direct Parent3-pyridinecarbonitriles
Alternative Parents
Substituents
  • 3-pyridinecarbonitrile
  • Dihydropyridine
  • Pyridinone
  • Hydroxypyridine
  • Hydropyridine
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
logP0ALOGPS
logP-0.19ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)5.43ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area73.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.3 m³·mol⁻¹ChemAxon
Polarizability11.97 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]+127.73930932474
DeepCCS[M-H]-125.46730932474
DeepCCS[M-2H]-161.84430932474
DeepCCS[M+Na]+136.70630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,6-Dihydroxy-3-cyanopyridineOC1=C(C=CC(=O)N1)C#N2264.1Standard polar33892256
2,6-Dihydroxy-3-cyanopyridineOC1=C(C=CC(=O)N1)C#N1362.7Standard non polar33892256
2,6-Dihydroxy-3-cyanopyridineOC1=C(C=CC(=O)N1)C#N1776.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,6-Dihydroxy-3-cyanopyridine,2TMS,isomer #1C[Si](C)(C)OC1=C(C#N)C=CC(=O)N1[Si](C)(C)C1785.6Semi standard non polar33892256
2,6-Dihydroxy-3-cyanopyridine,2TMS,isomer #1C[Si](C)(C)OC1=C(C#N)C=CC(=O)N1[Si](C)(C)C1716.2Standard non polar33892256
2,6-Dihydroxy-3-cyanopyridine,2TMS,isomer #1C[Si](C)(C)OC1=C(C#N)C=CC(=O)N1[Si](C)(C)C2027.7Standard polar33892256
2,6-Dihydroxy-3-cyanopyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C#N)C=CC(=O)N1[Si](C)(C)C(C)(C)C2223.5Semi standard non polar33892256
2,6-Dihydroxy-3-cyanopyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C#N)C=CC(=O)N1[Si](C)(C)C(C)(C)C2156.8Standard non polar33892256
2,6-Dihydroxy-3-cyanopyridine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(C#N)C=CC(=O)N1[Si](C)(C)C(C)(C)C2226.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-05n3-9600000000-97b000c88b380bd171e62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine 10V, Positive-QTOFsplash10-000i-0900000000-ddb3cec4dad2c0fa81522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine 20V, Positive-QTOFsplash10-000i-6900000000-e8d2919266cabe12483b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine 40V, Positive-QTOFsplash10-03di-9000000000-9896b03a53d7740e2a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine 10V, Negative-QTOFsplash10-000i-0900000000-3a3a7fd805eeff8290592021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine 20V, Negative-QTOFsplash10-000i-4900000000-6807e9b6ed65da28ebb82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,6-Dihydroxy-3-cyanopyridine 40V, Negative-QTOFsplash10-01ox-9000000000-a0017c0cc1995ba9cb252021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 ID90901
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100608
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 ]