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Showing metabocard for cis-Cyclohexene Oxide (HMDB0242573)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-01 19:21:58 UTC
Update Date2021-09-26 22:49:00 UTC
HMDB IDHMDB0242573
Secondary Accession NumbersNone
Metabolite Identification
Common Namecis-Cyclohexene Oxide
DescriptionCyclohexene oxide belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review very few articles have been published on Cyclohexene oxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cis-cyclohexene oxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically cis-Cyclohexene Oxide 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 HMDB0242573 (cis-Cyclohexene Oxide)

  Mrv1572004191603172D          

  7  8  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    1.6500    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0242573 (cis-Cyclohexene Oxide)

HMDB0242573
     RDKit          3D
cis-Cyclohexene Oxide
 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.6753   -1.2224   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    0.0703   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    1.2312    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.2189    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.9140   -1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    0.0900   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -1.2311   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.9034    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -1.7471   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    0.3498   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -0.0082    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    2.1898    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    1.3886    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    2.1690    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    0.0072   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -1.9466   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -1.5701    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  6  4  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0242573 (cis-Cyclohexene Oxide)

  Mrv1572004191603172D          

  7  8  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    1.6500    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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242573

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CCC2OC2C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2

> <INCHI_KEY>
ZWAJLVLEBYIOTI-UHFFFAOYSA-N

> <FORMULA>
C6H10O

> <MOLECULAR_WEIGHT>
98.145

> <EXACT_MASS>
98.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.083337015826618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-oxabicyclo[4.1.0]heptane

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.3674934283333333

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.202560190598645

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
27.1269

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-oxabicyclo 4.1.0 heptane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0242573 (cis-Cyclohexene Oxide)

HMDB0242573
     RDKit          3D
cis-Cyclohexene Oxide
 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.6753   -1.2224   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    0.0703   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    1.2312    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.2189    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.9140   -1.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    0.0900   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -1.2311   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.9034    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -1.7471   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    0.3498   -1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -0.0082    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    2.1898    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    1.3886    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    2.1690    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    0.0072   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -1.9466   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -1.5701    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  1  1  0
  6  4  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0242573 (cis-Cyclohexene Oxide)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6    7                                                  
CONECT    6    4    5    7                                                  
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   16    0
END
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3D PDB for HMDB0242573 (cis-Cyclohexene Oxide)

COMPND    HMDB0242573
HETATM    1  C1  UNL     1      -0.675  -1.222  -0.128  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.383   0.070  -0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.600   1.231   0.483  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.851   1.219   0.145  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.995   0.914  -1.306  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.476   0.090  -0.295  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.797  -1.231  -0.034  1.00  0.00           C  
HETATM    8  H1  UNL     1      -1.083  -1.903   0.680  1.00  0.00           H  
HETATM    9  H2  UNL     1      -0.965  -1.747  -1.067  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.791   0.350  -1.027  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.301  -0.008   0.614  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.011   2.190   0.043  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.689   1.389   1.590  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.376   2.169   0.400  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.584   0.007  -0.285  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.273  -1.947  -0.765  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.145  -1.570   0.965  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5    6   14
CONECT    5    6
CONECT    6    7   15
CONECT    7   16   17
END
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SMILES for HMDB0242573 (cis-Cyclohexene Oxide)

C1CCC2OC2C1
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INCHI for HMDB0242573 (cis-Cyclohexene Oxide)

InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Cyclohexene-1-oxideMetaCyc, HMDB
Cyclohexene oxideMeSH, HMDB
Chemical FormulaC6H10O
Average Molecular Weight98.145
Monoisotopic Molecular Weight98.073164942
IUPAC Name7-oxabicyclo[4.1.0]heptane
Traditional Name7-oxabicyclo 4.1.0 heptane
CAS Registry NumberNot Available
SMILES
C1CCC2OC2C1
InChI Identifier
InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2
InChI KeyZWAJLVLEBYIOTI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 ID8890
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCyclohexene oxide
METLIN IDNot Available
PubChem Compound9246
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 ]