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Showing metabocard for 4-Vinylcyclohexene (HMDB0246592)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:36:31 UTC
Update Date2021-09-26 22:55:46 UTC
HMDB IDHMDB0246592
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Vinylcyclohexene
Description4-Vinylcyclohexene belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond. Based on a literature review very few articles have been published on 4-Vinylcyclohexene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-vinylcyclohexene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Vinylcyclohexene 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 HMDB0246592 (4-Vinylcyclohexene)


  Mrv0541 08291401552D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.0000    0.0000 C   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
    1.4289    0.8250    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
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0246592 (4-Vinylcyclohexene)

HMDB0246592
     RDKit          3D
4-Vinylcyclohexene
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7747    0.1608    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.3478   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.0787   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    1.0709    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.1046    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214    0.2711    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.8057   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -1.1853   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995   -0.1541    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    0.9226    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.1247   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    0.4484   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    2.0686    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.7068    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    1.8793    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    0.3279    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.3793   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -1.6812   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -1.3067    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -2.0550   -0.7974 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  2  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for HMDB0246592 (4-Vinylcyclohexene)


  Mrv0541 08291401552D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.0000    0.0000 C   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
    1.4289    0.8250    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
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246592

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CC1CCC=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2

> <INCHI_KEY>
BBDKZWKEPDTENS-UHFFFAOYSA-N

> <FORMULA>
C8H12

> <MOLECULAR_WEIGHT>
108.1809

> <EXACT_MASS>
108.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.523158423576035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethenylcyclohex-1-ene

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.733090108333333

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
37.9163

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-vinylcyclohexene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246592 (4-Vinylcyclohexene)

HMDB0246592
     RDKit          3D
4-Vinylcyclohexene
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7747    0.1608    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.3478   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.0787   -0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195    1.0709    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.1046    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214    0.2711    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.8057   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -1.1853   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7995   -0.1541    0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    0.9226    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -1.1247   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2117    0.4484   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010    2.0686    0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.7068    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    1.8793    1.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    0.3279    0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.3793   -1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -1.6812   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402   -1.3067    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -2.0550   -0.7974 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  2  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for HMDB0246592 (4-Vinylcyclohexene)

HEADER    PROTEIN                                 29-AUG-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-14         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   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  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    2    6    7                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0246592 (4-Vinylcyclohexene)

COMPND    HMDB0246592
HETATM    1  C1  UNL     1       2.775   0.161   0.385  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.913  -0.348  -0.469  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.497   0.079  -0.528  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.120   1.071   0.541  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.358   1.105   0.745  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.221   0.271   0.203  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.745  -0.806  -0.690  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.346  -1.185  -0.265  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.799  -0.154   0.422  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.453   0.923   1.073  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.300  -1.125  -1.156  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.212   0.448  -1.528  1.00  0.00           H  
HETATM   13  H5  UNL     1       0.501   2.069   0.352  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.523   0.707   1.519  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.746   1.879   1.392  1.00  0.00           H  
HETATM   16  H8  UNL     1      -3.295   0.328   0.377  1.00  0.00           H  
HETATM   17  H9  UNL     1      -1.675  -0.379  -1.733  1.00  0.00           H  
HETATM   18  H10 UNL     1      -2.424  -1.681  -0.691  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.340  -1.307   0.848  1.00  0.00           H  
HETATM   20  H12 UNL     1       0.057  -2.055  -0.797  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    8   12
CONECT    4    5   13   14
CONECT    5    6    6   15
CONECT    6    7   16
CONECT    7    8   17   18
CONECT    8   19   20
END
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SMILES for HMDB0246592 (4-Vinylcyclohexene)

C=CC1CCC=CC1
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INCHI for HMDB0246592 (4-Vinylcyclohexene)

InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Vinyl-1-cyclohexeneKegg
4-Ethenyl-1-cyclohexeneMeSH
Chemical FormulaC8H12
Average Molecular Weight108.1809
Monoisotopic Molecular Weight108.093900384
IUPAC Name4-ethenylcyclohex-1-ene
Traditional Name4-vinylcyclohexene
CAS Registry NumberNot Available
SMILES
C=CC1CCC=CC1
InChI Identifier
InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2
InChI KeyBBDKZWKEPDTENS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentCycloalkenes
Alternative Parents
Substituents
  • Cycloalkene
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
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
logP3.49ALOGPS
logP2.73ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.92 m³·mol⁻¹ChemAxon
Polarizability13.52 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]+127.34430932474
DeepCCS[M-H]-125.20330932474
DeepCCS[M-2H]-161.04930932474
DeepCCS[M+Na]+135.84830932474
AllCCS[M+H]+121.532859911
AllCCS[M+H-H2O]+116.632859911
AllCCS[M+NH4]+126.232859911
AllCCS[M+Na]+127.532859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-127.232859911
AllCCS[M+HCOO]-130.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202217.0537 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.46 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2037.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid592.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid244.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid453.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid384.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid651.5 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 Acid648.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)193.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1464.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid484.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1286.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid514.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid445.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate626.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA562.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water55.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-VinylcyclohexeneC=CC1CCC=CC11042.8Standard polar33892256
4-VinylcyclohexeneC=CC1CCC=CC1819.1Standard non polar33892256
4-VinylcyclohexeneC=CC1CCC=CC1832.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Vinylcyclohexene GC-MS (Non-derivatized) - 70eV, Positivesplash10-05qi-9100000000-4530b8d4b5cc99d62dfe2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Vinylcyclohexene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0v00-9000000000-08765c36aa00572f71a72014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 10V, Positive-QTOFsplash10-0a4i-2900000000-57ef2e4615810e094c0d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 20V, Positive-QTOFsplash10-0a4i-9600000000-2911e08ee3f63c5c9aed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 40V, Positive-QTOFsplash10-0uxu-9000000000-77fcc66f726201ef66052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 10V, Negative-QTOFsplash10-0a4i-0900000000-affa55a002393bd1b14d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 20V, Negative-QTOFsplash10-0a4i-0900000000-6402905a1ea98ad33ace2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 40V, Negative-QTOFsplash10-0a4l-9400000000-7292b6326a868eb129be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 10V, Positive-QTOFsplash10-0a4i-7900000000-df2784b742ec7b0518832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 20V, Positive-QTOFsplash10-0a5c-9000000000-7d8247486b353a01b61e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 40V, Positive-QTOFsplash10-0a7i-9100000000-6dcce73db8c67412185f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 10V, Negative-QTOFsplash10-0a4i-0900000000-e16413f7e638bb43ede92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 20V, Negative-QTOFsplash10-0a4i-1900000000-0c3c326096a4cf486a5b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Vinylcyclohexene 40V, Negative-QTOFsplash10-0a6u-9500000000-3aa5db23e29790ed0ac62021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 ID7218
KEGG Compound IDC19310
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Vinylcyclohexene
METLIN IDNot Available
PubChem Compound7499
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 ]