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Showing metabocard for 4-Vinylpyridine (HMDB0246594)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:36:38 UTC
Update Date2021-09-26 22:55:46 UTC
HMDB IDHMDB0246594
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Vinylpyridine
Description4-ethenylpyridine belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. Based on a literature review a small amount of articles have been published on 4-ethenylpyridine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-vinylpyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Vinylpyridine 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 HMDB0246594 (4-Vinylpyridine)


  Mrv0541 02241221512D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   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 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
    1.4289    2.4750    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
  1  2  2  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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
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3D MOL for HMDB0246594 (4-Vinylpyridine)

HMDB0246594
     RDKit          3D
4-Vinylpyridine
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5411    0.2635   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -0.5901   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -0.2282   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.0751    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    1.3186    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.3683    0.2989 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -0.9198    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -1.1931   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    1.3120   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -0.0872   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.6483   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    1.8956    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    2.3647    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -1.7143   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -2.2169   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0246594 (4-Vinylpyridine)


  Mrv0541 02241221512D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   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 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
    1.4289    2.4750    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
  1  2  2  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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246594

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2

> <INCHI_KEY>
KFDVPJUYSDEJTH-UHFFFAOYSA-N

> <FORMULA>
C7H7N

> <MOLECULAR_WEIGHT>
105.1372

> <EXACT_MASS>
105.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.48984787590011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethenylpyridine

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.4922754569999999

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.456683385346046

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
33.5874

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-vinylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246594 (4-Vinylpyridine)

HMDB0246594
     RDKit          3D
4-Vinylpyridine
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.5411    0.2635   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -0.5901   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716   -0.2282   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.0751    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    1.3186    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924    0.3683    0.2989 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691   -0.9198    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -1.1931   -0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4017    1.3120   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -0.0872   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774   -1.6483   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5084    1.8956    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277    2.3647    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -1.7143   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -2.2169   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0246594 (4-Vinylpyridine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    1                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0246594 (4-Vinylpyridine)

COMPND    HMDB0246594
HETATM    1  C1  UNL     1      -2.541   0.263  -0.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.552  -0.590  -0.245  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.172  -0.228  -0.054  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.199   1.075   0.194  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.554   1.319   0.363  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.492   0.368   0.299  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.169  -0.920   0.059  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.837  -1.193  -0.113  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.402   1.312  -0.017  1.00  0.00           H  
HETATM   10  H2  UNL     1      -3.548  -0.087  -0.355  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.777  -1.648  -0.438  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.508   1.896   0.259  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.828   2.365   0.559  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.887  -1.714  -0.001  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.533  -2.217  -0.309  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7
CONECT    7    8    8   14
CONECT    8   15
END
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SMILES for HMDB0246594 (4-Vinylpyridine)

C=CC1=CC=NC=C1
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INCHI for HMDB0246594 (4-Vinylpyridine)

InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-EthenylpyridineMeSH
4-Vinylpyridine hydrobromideMeSH
4-Vinylpyridine hydrochlorideMeSH
4-Vinylpyridine ion (1-)MeSH
4-Vinylpyridine nitrateMeSH
4-Vinylpyridine perchlorateMeSH
4-Vinylpyridine sulfate (1:1)MeSH
HI OF 4-vinylpyridineMeSH
Chemical FormulaC7H7N
Average Molecular Weight105.1372
Monoisotopic Molecular Weight105.057849229
IUPAC Name4-ethenylpyridine
Traditional Name4-vinylpyridine
CAS Registry NumberNot Available
SMILES
C=CC1=CC=NC=C1
InChI Identifier
InChI=1S/C7H7N/c1-2-7-3-5-8-6-4-7/h2-6H,1H2
InChI KeyKFDVPJUYSDEJTH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP1.38ALOGPS
logP1.49ChemAxon
logS-0.43ALOGPS
pKa (Strongest Basic)5.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.59 m³·mol⁻¹ChemAxon
Polarizability11.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+122.27830932474
DeepCCS[M-H]-119.68530932474
DeepCCS[M-2H]-156.05230932474
DeepCCS[M+Na]+130.89730932474
AllCCS[M+H]+119.232859911
AllCCS[M+H-H2O]+114.132859911
AllCCS[M+NH4]+123.932859911
AllCCS[M+Na]+125.332859911
AllCCS[M-H]-119.732859911
AllCCS[M+Na-2H]-122.232859911
AllCCS[M+HCOO]-125.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.1039 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.5 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid970.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid326.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid109.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid207.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid61.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid277.0 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 Acid343.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)298.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid679.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid893.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid204.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid261.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate506.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA386.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water83.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-VinylpyridineC=CC1=CC=NC=C11518.8Standard polar33892256
4-VinylpyridineC=CC1=CC=NC=C1973.3Standard non polar33892256
4-VinylpyridineC=CC1=CC=NC=C1966.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Vinylpyridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9800000000-540adc62c299518962872021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Vinylpyridine 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 - 4-Vinylpyridine 10V, Positive-QTOFsplash10-0a4i-0900000000-e0c17f05d42874c9a0a02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylpyridine 20V, Positive-QTOFsplash10-0a4i-2900000000-4fa298b61994c19de6232016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylpyridine 40V, Positive-QTOFsplash10-0kdi-9200000000-665da3216e59f98d6a9a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylpyridine 10V, Negative-QTOFsplash10-0udi-0900000000-b8c57d916d8840a92d6b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylpyridine 20V, Negative-QTOFsplash10-0udi-0900000000-cd08e13c83af627eecd92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylpyridine 40V, Negative-QTOFsplash10-0ufr-9400000000-5188e32bea11f86b78da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylpyridine 10V, Positive-QTOFsplash10-0a4i-0900000000-26776bfa58b03eec0d2b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylpyridine 20V, Positive-QTOFsplash10-0a6r-7900000000-4cc6f65114144b12f3952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylpyridine 40V, Positive-QTOFsplash10-0fb9-9000000000-d675ef7ec5e2fec897a72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylpyridine 10V, Negative-QTOFsplash10-0udi-0900000000-82d7c3a88d3ac28014ca2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylpyridine 20V, Negative-QTOFsplash10-0udi-3900000000-2f87a46611f4d52673b62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylpyridine 40V, Negative-QTOFsplash10-01ox-9000000000-fac1e78530b2bd4daf012021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 1000 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, 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 NMR13C NMR Spectrum (1D, 300 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 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 NMR1H NMR Spectrum (1D, 500 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, 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 NMR13C NMR Spectrum (1D, 800 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 NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 ID7221
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7502
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 ]