Hmdb loader

Showing metabocard for Allyl glycidyl ether (HMDB0248167)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:20:17 UTC
Update Date2021-09-26 22:58:18 UTC
HMDB IDHMDB0248167
Secondary Accession NumbersNone
Metabolite Identification
Common NameAllyl glycidyl ether
DescriptionALLYL GLYCIDYL ETHER belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Based on a literature review very few articles have been published on ALLYL GLYCIDYL ETHER. This compound has been identified in human blood as reported by (PMID: 31557052 ). Allyl glycidyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Allyl glycidyl ether 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248167 (Allyl glycidyl ether)


  Mrv1572004221604022D          

  8  8  0  0  0  0            999 V2000
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0248167 (Allyl glycidyl ether)

HMDB0248167
     RDKit          3D
Allyl glycidyl ether
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8552    0.8859   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.3685   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.8688    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    0.1338   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -0.3971    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    0.6707    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.3398   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    1.2653   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    1.2290   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    1.5441   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -1.0504   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -1.2015    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -1.7091   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.7444    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -1.2763   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662    1.3728    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171    0.7541   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -0.5794   -0.9733 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
M  END
Download

3D SDF for HMDB0248167 (Allyl glycidyl ether)


  Mrv1572004221604022D          

  8  8  0  0  0  0            999 V2000
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248167

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCOCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2

> <INCHI_KEY>
LSWYGACWGAICNM-UHFFFAOYSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.144

> <EXACT_MASS>
114.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.488600431893278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(prop-2-en-1-yloxy)methyl]oxirane

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.6970658766666664

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.880859743695915

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
30.9199

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(prop-2-en-1-yloxy)methyl]oxirane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0248167 (Allyl glycidyl ether)

HMDB0248167
     RDKit          3D
Allyl glycidyl ether
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.8552    0.8859   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.3685   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.8688    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3764    0.1338   -0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -0.3971    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    0.6707    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.3398   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903    1.2653   -0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    1.2290   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    1.5441   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -1.0504   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -1.2015    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749   -1.7091   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -0.7444    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -1.2763   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662    1.3728    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1171    0.7541   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746   -0.5794   -0.9733 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  6  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
M  END
Download

PDB for HMDB0248167 (Allyl glycidyl ether)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       2.516   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.725   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.185   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.517   1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.955   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    6    7                                                       
CONECT    5    6    8                                                       
CONECT    6    4    5    8                                                  
CONECT    7    3    4                                                       
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for HMDB0248167 (Allyl glycidyl ether)

COMPND    HMDB0248167
HETATM    1  C1  UNL     1       2.855   0.886  -0.824  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.664  -0.368  -0.434  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.342  -0.869   0.006  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.376   0.134  -0.051  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.829  -0.397   0.371  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.901   0.671   0.320  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.148   0.340  -0.347  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.190   1.265  -0.890  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.832   1.229  -1.142  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.994   1.544  -0.810  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.510  -1.050  -0.438  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.446  -1.202   1.058  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.075  -1.709  -0.674  1.00  0.00           H  
HETATM   14  H6  UNL     1      -0.756  -0.744   1.426  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.112  -1.276  -0.272  1.00  0.00           H  
HETATM   16  H8  UNL     1      -1.866   1.373   1.177  1.00  0.00           H  
HETATM   17  H9  UNL     1      -4.117   0.754  -0.061  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.175  -0.579  -0.973  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6   14   15
CONECT    6    7    8   16
CONECT    7    8   17   18
END
Download

SMILES for HMDB0248167 (Allyl glycidyl ether)

C=CCOCC1CO1
Download

INCHI for HMDB0248167 (Allyl glycidyl ether)

InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Allyl glycidyl etherMeSH
Chemical FormulaC6H10O2
Average Molecular Weight114.144
Monoisotopic Molecular Weight114.068079562
IUPAC Name2-[(prop-2-en-1-yloxy)methyl]oxirane
Traditional Name2-[(prop-2-en-1-yloxy)methyl]oxirane
CAS Registry NumberNot Available
SMILES
C=CCOCC1CO1
InChI Identifier
InChI=1S/C6H10O2/c1-2-3-7-4-6-5-8-6/h2,6H,1,3-5H2
InChI KeyLSWYGACWGAICNM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP0.42ALOGPS
logP0.7ChemAxon
logS-0.95ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area21.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity30.92 m³·mol⁻¹ChemAxon
Polarizability12.49 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]+129.94530932474
DeepCCS[M-H]-127.96430932474
DeepCCS[M-2H]-163.52230932474
DeepCCS[M+Na]+138.14930932474
AllCCS[M+H]+125.532859911
AllCCS[M+H-H2O]+121.032859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-125.232859911
AllCCS[M+Na-2H]-127.932859911
AllCCS[M+HCOO]-130.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Allyl glycidyl etherC=CCOCC1CO11309.4Standard polar33892256
Allyl glycidyl etherC=CCOCC1CO1805.6Standard non polar33892256
Allyl glycidyl etherC=CCOCC1CO1855.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Allyl glycidyl ether GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-79363196c3b00cc634482021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Allyl glycidyl ether 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 - Allyl glycidyl ether 10V, Positive-QTOFsplash10-014i-3900000000-77e4d3835f2a0b94793d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl glycidyl ether 20V, Positive-QTOFsplash10-052f-9200000000-770d68ac7e28fd5857352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl glycidyl ether 40V, Positive-QTOFsplash10-0006-9000000000-2247376ac444f7cc40442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl glycidyl ether 10V, Negative-QTOFsplash10-03di-3900000000-49a6a9c7eebe3552f1f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl glycidyl ether 20V, Negative-QTOFsplash10-0bt9-9200000000-4e788da459e5bba828a52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl glycidyl ether 40V, Negative-QTOFsplash10-052o-9000000000-126a33b127b045939e552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl glycidyl ether 10V, Positive-QTOFsplash10-0a4l-9000000000-9222ee02cee3c56295442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl glycidyl ether 20V, Positive-QTOFsplash10-052f-9000000000-9ee8029ded4df8e02e342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl glycidyl ether 40V, Positive-QTOFsplash10-000f-9000000000-12535db6daeca8d459a02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl glycidyl ether 10V, Negative-QTOFsplash10-0a4i-9000000000-cf3bc8d538edffa36a262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl glycidyl ether 20V, Negative-QTOFsplash10-0a4i-9000000000-8056f58284b5ded8cf3b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Allyl glycidyl ether 40V, Negative-QTOFsplash10-0a4i-9000000000-2ba2c7115a5403ad807e2021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 400 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 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 NMR1H NMR Spectrum (1D, 800 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 ID13836520
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7838
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 ]