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Showing metabocard for 1-methoxycyclohexene (HMDB0303845)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:05:08 UTC
Update Date2021-09-24 05:05:08 UTC
HMDB IDHMDB0303845
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-methoxycyclohexene
Description1-methoxycyclohex-1-ene belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom. Based on a literature review very few articles have been published on 1-methoxycyclohex-1-ene.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303845 (1-methoxycyclohexene)


  Mrv1533007131513582D          

  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   -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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  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
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303845 (1-methoxycyclohexene)

HMDB0303845
     RDKit          3D
1-methoxycyclohexene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.9840   -0.0818   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -0.1648   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -0.1204   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.2001   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -1.2636    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    0.0718    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    1.1587    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    1.1732   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -0.1443   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    0.8369    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -0.9505    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -2.1200   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -1.9455   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -1.8038    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    0.2366   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.0758    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    2.1339    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    0.8021    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    1.2606   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    2.0453   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 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
Download

3D SDF for HMDB0303845 (1-methoxycyclohexene)


  Mrv1533007131513582D          

  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   -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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  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
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303845

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3

> <INCHI_KEY>
HZFQGYWRFABYSR-UHFFFAOYSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.172

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.224756051771525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxycyclohex-1-ene

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.5915633636666668

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.739357117146223

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
35.5201

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxycyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303845 (1-methoxycyclohexene)

HMDB0303845
     RDKit          3D
1-methoxycyclohexene
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.9840   -0.0818   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8823   -0.1648   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -0.1204   -0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.2001   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361   -1.2636    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    0.0718    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    1.1587    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    1.1732   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -0.1443   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    0.8369    0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098   -0.9505    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -2.1200   -0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -1.9455   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -1.8038    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    0.2366   -0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067    0.0758    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    2.1339    0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    0.8021    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    1.2606   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890    2.0453   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 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 HMDB0303845 (1-methoxycyclohexene)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         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  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   0.000   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       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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    7                                                       
CONECT    7    5    6    8                                                  
CONECT    8    1    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0303845 (1-methoxycyclohexene)

COMPND    HMDB0303845
HETATM    1  C1  UNL     1      -2.984  -0.082  -0.190  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.882  -0.165  -1.063  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.563  -0.120  -0.645  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.039  -1.200  -0.208  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.436  -1.264   0.260  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.091   0.072   0.384  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.054   1.159   0.570  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.180   1.173  -0.693  1.00  0.00           C  
HETATM    9  H1  UNL     1      -3.904  -0.144  -0.804  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.993   0.837   0.425  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.010  -0.951   0.516  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.530  -2.120  -0.187  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.002  -1.945  -0.423  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.449  -1.804   1.254  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.716   0.237  -0.505  1.00  0.00           H  
HETATM   16  H8  UNL     1       2.707   0.076   1.332  1.00  0.00           H  
HETATM   17  H9  UNL     1       1.505   2.134   0.768  1.00  0.00           H  
HETATM   18  H10 UNL     1       0.372   0.802   1.378  1.00  0.00           H  
HETATM   19  H11 UNL     1       0.805   1.261  -1.600  1.00  0.00           H  
HETATM   20  H12 UNL     1      -0.489   2.045  -0.571  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8   19   20
END
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SMILES for HMDB0303845 (1-methoxycyclohexene)

COC1=CCCCC1
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INCHI for HMDB0303845 (1-methoxycyclohexene)

InChI=1S/C7H12O/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H12O
Average Molecular Weight112.172
Monoisotopic Molecular Weight112.088815006
IUPAC Name1-methoxycyclohex-1-ene
Traditional Name1-methoxycyclohex-1-ene
CAS Registry NumberNot Available
SMILES
COC1=CCCCC1
InChI Identifier
InChI=1S/C7H12O/c1-8-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChI KeyHZFQGYWRFABYSR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassNot Available
Direct ParentOrganooxygen compounds
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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
logP2.15ALOGPS
logP1.59ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.52 m³·mol⁻¹ChemAxon
Polarizability13.22 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
AllCCS[M+H]+124.96632859911
AllCCS[M+H-H2O]+120.12932859911
AllCCS[M+Na]+130.78732859911
AllCCS[M+NH4]+129.48332859911
AllCCS[M-H]-126.41532859911
AllCCS[M+Na-2H]-129.1332859911
AllCCS[M+HCOO]-132.15332859911
DeepCCS[M+H]+130.99230932474
DeepCCS[M-H]-128.88430932474
DeepCCS[M-2H]-164.53630932474
DeepCCS[M+Na]+139.28930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 10V, Positive-QTOFsplash10-03di-1900000000-b3d8684d39d5b757f77a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 20V, Positive-QTOFsplash10-03di-3900000000-63041320b75553f85bd32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 40V, Positive-QTOFsplash10-0006-9000000000-14ebe32c90e37d15ba082019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 10V, Negative-QTOFsplash10-03di-0900000000-e1c4b9f39d95a30124aa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 20V, Negative-QTOFsplash10-03di-3900000000-3ccd9620db4a923b9db02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 40V, Negative-QTOFsplash10-0002-9000000000-337ee78231732b77c9c92019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 10V, Positive-QTOFsplash10-03di-5900000000-aeab5831e70919e0cc0d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 20V, Positive-QTOFsplash10-0a4u-9000000000-6e6908ea0755c8b6f7002021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 40V, Positive-QTOFsplash10-053r-9000000000-a0329c4d92a7f52093ea2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 10V, Negative-QTOFsplash10-03di-0900000000-6e2ef191e20e94bd344c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 20V, Negative-QTOFsplash10-03di-3900000000-0cf4e564b9469e9a85392021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-methoxycyclohexene 40V, Negative-QTOFsplash10-066v-9000000000-e785e22778683a9ee6762021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029657
KNApSAcK IDNot Available
Chemspider ID63449
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available