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Showing metabocard for p-Benzoquinone imine (HMDB0256032)

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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
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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
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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
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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

$$$$
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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
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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
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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
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SMILES for HMDB0256032 (p-Benzoquinone imine)

N=C1C=CC(=O)C=C1
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INCHI for HMDB0256032 (p-Benzoquinone imine)

InChI=1S/C6H5NO/c7-5-1-3-6(8)4-2-5/h1-4,7H
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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
Predicted Chromatographic Properties
Spectra
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 ]