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Showing metabocard for 3-Methylene-1,5,5-trimethylcyclohexene (HMDB0061792)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:37 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0061792
Secondary Accession Numbers
  • HMDB61792
Metabolite Identification
Common Name3-Methylene-1,5,5-trimethylcyclohexene
Description3-Methylene-1,5,5-trimethylcyclohexene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 3-Methylene-1,5,5-trimethylcyclohexene is possibly neutral.
Structure
Data?1563866232
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061792 (3-Methylene-1,5,5-trimethylcyclohexene)


  Mrv0541 10081412302D          

 10 10  0  0  0  0            999 V2000
    2.1434   -0.4125    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
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    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    0.8250    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
    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for HMDB0061792 (3-Methylene-1,5,5-trimethylcyclohexene)

HMDB0061792
     RDKit          3D
3-Methylene-1,5,5-trimethylcyclohexene
 26 26  0  0  0  0  0  0  0  0999 V2000
    0.3582    2.9816    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    1.6900   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    0.9241    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -0.3746    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -1.1207    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -1.1547    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.4109   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -1.0919   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -0.5650    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    1.0264   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    3.5530    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    3.4693    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.4364    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.1089   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -2.1491    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -0.5302    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.9865   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -1.7143    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.3777   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.5161   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -1.9710   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -0.8632    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.3979    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950   -1.3417    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.1998   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    1.5979   -0.0383 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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3D SDF for HMDB0061792 (3-Methylene-1,5,5-trimethylcyclohexene)


  Mrv0541 10081412302D          

 10 10  0  0  0  0            999 V2000
    2.1434   -0.4125    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
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    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    0.8250    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
    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061792

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=C)CC(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5H,1,6-7H2,2-4H3

> <INCHI_KEY>
ZKXYHQFGFMZPPJ-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.3875858598651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5,5-trimethyl-3-methylidenecyclohex-1-ene

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.0752911066666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.3544

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,5-trimethyl-3-methylidenecyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061792 (3-Methylene-1,5,5-trimethylcyclohexene)

HMDB0061792
     RDKit          3D
3-Methylene-1,5,5-trimethylcyclohexene
 26 26  0  0  0  0  0  0  0  0999 V2000
    0.3582    2.9816    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    1.6900   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    0.9241    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973   -0.3746    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975   -1.1207    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -1.1547    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -0.4109   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -1.0919   -1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -0.5650    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    1.0264   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493    3.5530    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    3.4693    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    1.4364    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.1089   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -2.1491    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -0.5302    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.9865   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -1.7143    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079   -0.3777   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.5161   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -1.9710   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -0.8632    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.3979    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950   -1.3417    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    1.1998   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    1.5979   -0.0383 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0061792 (3-Methylene-1,5,5-trimethylcyclohexene)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   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       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7    9   10                                                       
CONECT    8    1    5    6                                                  
CONECT    9    2    5    7                                                  
CONECT   10    3    4    6    7                                             
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0061792 (3-Methylene-1,5,5-trimethylcyclohexene)

COMPND    HMDB0061792
HETATM    1  C1  UNL     1       0.358   2.982   0.199  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.370   1.690  -0.035  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.595   0.924   0.129  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.497  -0.375   0.199  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.797  -1.121   0.370  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.263  -1.155   0.128  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.973  -0.411  -0.155  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.678  -1.092  -1.342  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.957  -0.565   1.015  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.865   1.026  -0.466  1.00  0.00           C  
HETATM   11  H1  UNL     1      -0.549   3.553   0.078  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.269   3.469   0.516  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.543   1.436   0.189  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.277  -1.109  -0.633  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.631  -2.149   0.709  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.442  -0.530   1.057  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.449  -1.986  -0.616  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.168  -1.714   1.107  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.308  -0.378  -1.883  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.916  -1.516  -2.028  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.252  -1.971  -0.950  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.368  -0.863   1.928  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.439   0.398   1.263  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.695  -1.342   0.839  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.944   1.200  -1.581  1.00  0.00           H  
HETATM   26  H16 UNL     1      -1.716   1.598  -0.038  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   10
CONECT    3    4    4   13
CONECT    4    5    6
CONECT    5   14   15   16
CONECT    6    7   17   18
CONECT    7    8    9   10
CONECT    8   19   20   21
CONECT    9   22   23   24
CONECT   10   25   26
END
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SMILES for HMDB0061792 (3-Methylene-1,5,5-trimethylcyclohexene)

CC1=CC(=C)CC(C)(C)C1
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INCHI for HMDB0061792 (3-Methylene-1,5,5-trimethylcyclohexene)

InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5H,1,6-7H2,2-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name1,5,5-trimethyl-3-methylidenecyclohex-1-ene
Traditional Name1,5,5-trimethyl-3-methylidenecyclohex-1-ene
CAS Registry NumberNot Available
SMILES
CC1=CC(=C)CC(C)(C)C1
InChI Identifier
InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5H,1,6-7H2,2-4H3
InChI KeyZKXYHQFGFMZPPJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
Water Solubility0.24 g/LALOGPS
logP4.08ALOGPS
logP3.08ChemAxon
logS-2.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.35 m³·mol⁻¹ChemAxon
Polarizability17.39 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
DarkChem[M+H]+133.33531661259
DarkChem[M-H]-129.70731661259
DeepCCS[M+H]+139.02230932474
DeepCCS[M-H]-136.4530932474
DeepCCS[M-2H]-172.2230932474
DeepCCS[M+Na]+147.61430932474
AllCCS[M+H]+124.232859911
AllCCS[M+H-H2O]+119.732859911
AllCCS[M+NH4]+128.532859911
AllCCS[M+Na]+129.832859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-129.032859911
AllCCS[M+HCOO]-131.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methylene-1,5,5-trimethylcyclohexeneCC1=CC(=C)CC(C)(C)C11144.9Standard polar33892256
3-Methylene-1,5,5-trimethylcyclohexeneCC1=CC(=C)CC(C)(C)C1934.0Standard non polar33892256
3-Methylene-1,5,5-trimethylcyclohexeneCC1=CC(=C)CC(C)(C)C1922.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-8900000000-53e88a5fb2a71c483dbd2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 10V, Positive-QTOFsplash10-000i-0900000000-af45041ca5f022efcab52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 20V, Positive-QTOFsplash10-000i-3900000000-9481af975f129e9816262017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 40V, Positive-QTOFsplash10-0ar9-9000000000-5217ce3951181e0ce3c32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 10V, Negative-QTOFsplash10-000i-0900000000-11e686181eaf8697c8c52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 20V, Negative-QTOFsplash10-000i-0900000000-c538f0e089911c107a902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 40V, Negative-QTOFsplash10-000i-2900000000-7535f3bf323253089eb92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 10V, Positive-QTOFsplash10-053i-9400000000-fc3d10139b1428f9c4392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 20V, Positive-QTOFsplash10-004j-9000000000-108ce7cbeac8e48fef4e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 40V, Positive-QTOFsplash10-004r-9000000000-2af91e7fd6460c3718e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylene-1,5,5-trimethylcyclohexene 40V, Negative-QTOFsplash10-00kr-0900000000-eb33fdd61fabad2086402021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound140110
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