Hmdb loader

Showing metabocard for p-Benzoquinone imine (HMDB0256032)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:17:12 UTC
Update Date2021-09-26 23:11:24 UTC
HMDB IDHMDB0256032
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Benzoquinone imine
Descriptionp-Benzoquinone imine belongs to the class of organic compounds known as p-quinonimines. These are quinonimines in which the imine groups are in a para-relationship. Based on a literature review a significant number of articles have been published on p-Benzoquinone imine. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-benzoquinone imine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-Benzoquinone imine 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 HMDB0256032 (p-Benzoquinone imine)


  Mrv1652309112118172D          

  8  8  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 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 N   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  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0256032 (p-Benzoquinone imine)

HMDB0256032
     RDKit          3D
p-Benzoquinone imine
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3959   -0.4733   -0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.2746   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.3934   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -1.1557   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    0.2167    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    0.4420    0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    1.3522    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    1.0795    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.3077   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -2.3850   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.9973   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965    2.3621    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.9191    0.0686 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
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
M  END
Download

3D SDF for HMDB0256032 (p-Benzoquinone imine)


  Mrv1652309112118172D          

  8  8  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 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 N   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  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256032

> <DATABASE_NAME>
hmdb

> <SMILES>
N=C1C=CC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H

> <INCHI_KEY>
WELKBINNNXKQQS-UHFFFAOYSA-N

> <FORMULA>
C6H5NO

> <MOLECULAR_WEIGHT>
107.112

> <EXACT_MASS>
107.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.2676181223055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-iminocyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
1.0367753246666667

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.59704249968354

> <JCHEM_POLAR_SURFACE_AREA>
40.92

> <JCHEM_REFRACTIVITY>
43.5008

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-benzoquinone imine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256032 (p-Benzoquinone imine)

HMDB0256032
     RDKit          3D
p-Benzoquinone imine
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.3959   -0.4733   -0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.2746   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -1.3934   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -1.1557   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    0.2167    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717    0.4420    0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    1.3522    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    1.0795    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.3077   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -2.3850   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7973   -1.9973   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965    2.3621    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2640    1.9191    0.0686 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
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
M  END
Download

PDB for HMDB0256032 (p-Benzoquinone imine)

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  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+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  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+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                                                       
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for HMDB0256032 (p-Benzoquinone imine)

COMPND    HMDB0256032
HETATM    1  N1  UNL     1       2.396  -0.473  -0.066  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.108  -0.275  -0.033  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.184  -1.393  -0.070  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.117  -1.156  -0.035  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.633   0.217   0.040  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.872   0.442   0.074  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.713   1.352   0.078  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.597   1.080   0.041  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.064   0.308  -0.041  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.616  -2.385  -0.125  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.797  -1.997  -0.063  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.097   2.362   0.133  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.264   1.919   0.069  1.00  0.00           H  
CONECT    1    2    2    9
CONECT    2    3    8
CONECT    3    4    4   10
CONECT    4    5   11
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8   13
END
Download

SMILES for HMDB0256032 (p-Benzoquinone imine)

N=C1C=CC(=O)C=C1
Download

INCHI for HMDB0256032 (p-Benzoquinone imine)

InChI=1S/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,4-BenzoquinoneimineChEBI
p-Benzoquinone monoimineChEBI
1,4-Benzoquinone imineHMDB
p-Benzoquinone imineChEBI
Chemical FormulaC6H5NO
Average Molecular Weight107.112
Monoisotopic Molecular Weight107.037113785
IUPAC Name4-iminocyclohexa-2,5-dien-1-one
Traditional Namep-benzoquinone imine
CAS Registry NumberNot Available
SMILES
N=C1C=CC(=O)C=C1
InChI Identifier
InChI=1S/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H
InChI KeyWELKBINNNXKQQS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-quinonimines. These are quinonimines in which the imine groups are in a para-relationship.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuinonimines
Direct ParentP-quinonimines
Alternative Parents
Substituents
  • P-quinonimine
  • Cyclic ketone
  • Ketone
  • Ketimine
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Imine
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP0.08ALOGPS
logP1.04ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)8.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area40.92 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.5 m³·mol⁻¹ChemAxon
Polarizability10.27 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]+122.92530932474
DeepCCS[M-H]-119.2630932474
DeepCCS[M-2H]-156.62130932474
DeepCCS[M+Na]+131.74330932474
AllCCS[M+H]+122.632859911
AllCCS[M+H-H2O]+117.732859911
AllCCS[M+NH4]+127.332859911
AllCCS[M+Na]+128.632859911
AllCCS[M-H]-119.632859911
AllCCS[M+Na-2H]-122.232859911
AllCCS[M+HCOO]-124.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.1985 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.48 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1062.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid350.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid97.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid249.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid74.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid270.6 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 Acid298.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)295.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid768.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid194.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid781.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid254.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate519.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA372.0 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
p-Benzoquinone imineN=C1C=CC(=O)C=C12326.5Standard polar33892256
p-Benzoquinone imineN=C1C=CC(=O)C=C11086.6Standard non polar33892256
p-Benzoquinone imineN=C1C=CC(=O)C=C11353.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
p-Benzoquinone imine,1TMS,isomer #1C[Si](C)(C)N=C1C=CC(=O)C=C11444.1Semi standard non polar33892256
p-Benzoquinone imine,1TMS,isomer #1C[Si](C)(C)N=C1C=CC(=O)C=C11190.4Standard non polar33892256
p-Benzoquinone imine,1TMS,isomer #1C[Si](C)(C)N=C1C=CC(=O)C=C12096.1Standard polar33892256
p-Benzoquinone imine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C=CC(=O)C=C11709.3Semi standard non polar33892256
p-Benzoquinone imine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C=CC(=O)C=C11421.0Standard non polar33892256
p-Benzoquinone imine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C=CC(=O)C=C12307.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - p-Benzoquinone imine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pb9-9300000000-04adcde5a8ab79cdf2f22021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Benzoquinone imine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID133148
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound151062
PDB IDNot Available
ChEBI ID50192
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 ]