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Showing metabocard for 1-Vinylimidazole (HMDB0244017)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:13:11 UTC
Update Date2021-09-26 22:51:28 UTC
HMDB IDHMDB0244017
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Vinylimidazole
Description1-Vinylimidazole, also known as N-vi CPD, belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. Based on a literature review very few articles have been published on 1-Vinylimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-vinylimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Vinylimidazole 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 HMDB0244017 (1-Vinylimidazole)


  Mrv1572004251605532D          

  7  7  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0244017 (1-Vinylimidazole)

HMDB0244017
     RDKit          3D
1-Vinylimidazole
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0244   -0.8119    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    0.3217   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    0.3426   -0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -0.6426    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.2061    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    1.0852   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.4144   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -1.7155    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.9069   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.1694   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.6543    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -0.8034    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    2.4074   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
M  END
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3D SDF for HMDB0244017 (1-Vinylimidazole)


  Mrv1572004251605532D          

  7  7  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244017

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CN1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2

> <INCHI_KEY>
OSSNTDFYBPYIEC-UHFFFAOYSA-N

> <FORMULA>
C5H6N2

> <MOLECULAR_WEIGHT>
94.117

> <EXACT_MASS>
94.053098201

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.733801112465436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethenyl-1H-imidazole

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.5831262586666666

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.498505266665316

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
27.601699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethenylimidazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244017 (1-Vinylimidazole)

HMDB0244017
     RDKit          3D
1-Vinylimidazole
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0244   -0.8119    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    0.3217   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0218    0.3426   -0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -0.6426    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.2061    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    1.0852   -0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.4144   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -1.7155    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.9069   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    1.1694   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.6543    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -0.8034    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046    2.4074   -0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  7 13  1  0
M  END
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PDB for HMDB0244017 (1-Vinylimidazole)

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.290  -0.290   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    6                                                       
CONECT    4    3    7                                                       
CONECT    5    6    7                                                       
CONECT    6    3    5                                                       
CONECT    7    2    4    5                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0244017 (1-Vinylimidazole)

COMPND    HMDB0244017
HETATM    1  C1  UNL     1       2.024  -0.812   0.003  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.401   0.322  -0.245  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.022   0.343  -0.093  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.844  -0.643   0.273  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.151  -0.206   0.295  1.00  0.00           C  
HETATM    6  N2  UNL     1      -2.103   1.085  -0.071  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.824   1.414  -0.304  1.00  0.00           C  
HETATM    8  H1  UNL     1       1.507  -1.716   0.313  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.102  -0.907  -0.089  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.974   1.169  -0.545  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.522  -1.654   0.520  1.00  0.00           H  
HETATM   12  H5  UNL     1      -3.038  -0.803   0.560  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.505   2.407  -0.617  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4    7
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6    7    7
CONECT    7   13
END
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SMILES for HMDB0244017 (1-Vinylimidazole)

C=CN1C=CN=C1
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INCHI for HMDB0244017 (1-Vinylimidazole)

InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-VinylimidazoleHMDB
1-Ethenyl-1H-imidazoleHMDB
N-VI CPDHMDB
1-VinylimidazoleMeSH
Chemical FormulaC5H6N2
Average Molecular Weight94.117
Monoisotopic Molecular Weight94.053098201
IUPAC Name1-ethenyl-1H-imidazole
Traditional Name1-ethenylimidazole
CAS Registry NumberNot Available
SMILES
C=CN1C=CN=C1
InChI Identifier
InChI=1S/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2
InChI KeyOSSNTDFYBPYIEC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative Parents
Substituents
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP-0.21ALOGPS
logP0.58ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.6 m³·mol⁻¹ChemAxon
Polarizability9.73 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]+118.97730932474
DeepCCS[M-H]-116.57630932474
DeepCCS[M-2H]-152.63730932474
DeepCCS[M+Na]+127.35830932474
AllCCS[M+H]+120.132859911
AllCCS[M+H-H2O]+115.132859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.232859911
AllCCS[M-H]-117.932859911
AllCCS[M+Na-2H]-121.132859911
AllCCS[M+HCOO]-124.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20227.8499 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.61 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid472.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid306.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid80.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid215.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid266.5 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 Acid273.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)535.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid534.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid35.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid614.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid205.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid231.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate562.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA430.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water181.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-VinylimidazoleC=CN1C=CN=C11687.1Standard polar33892256
1-VinylimidazoleC=CN1C=CN=C1939.9Standard non polar33892256
1-VinylimidazoleC=CN1C=CN=C11042.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Vinylimidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-ccf20074bc149c5d16d72021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Vinylimidazole 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 - 1-Vinylimidazole 10V, Positive-QTOFsplash10-0002-9000000000-ea05b576a1b608dcc3ac2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Vinylimidazole 20V, Positive-QTOFsplash10-014j-9000000000-12ac2f1a5423c372b5d32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Vinylimidazole 40V, Positive-QTOFsplash10-014i-9000000000-08a1425cdd7da8d15b6c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Vinylimidazole 10V, Negative-QTOFsplash10-0006-9000000000-4bb71e538a7ea18cb9dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Vinylimidazole 20V, Negative-QTOFsplash10-014i-9000000000-70cc271940c62aa40b5d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Vinylimidazole 40V, Negative-QTOFsplash10-014l-9000000000-dbd1003afdce77a85e6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Vinylimidazole 10V, Positive-QTOFsplash10-0002-9000000000-3158a7f262b86f739df72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Vinylimidazole 20V, Positive-QTOFsplash10-0002-9000000000-e25fdcf4df2db07c54032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Vinylimidazole 40V, Positive-QTOFsplash10-0uxu-9000000000-65ead1154cf0b93c133b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Vinylimidazole 10V, Negative-QTOFsplash10-0006-9000000000-2fa44bd57dc541312a802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Vinylimidazole 20V, Negative-QTOFsplash10-014i-9000000000-d4878a548619149e8ade2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Vinylimidazole 40V, Negative-QTOFsplash10-014i-9000000000-6f315493772345b4fc922021-10-12Wishart 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 ID59558
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Vinylimidazole
METLIN IDNot Available
PubChem Compound66171
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 ]