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Showing metabocard for 3-(2-Methylpropyl)-cyclohexene (HMDB0061801)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:49 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061801
Secondary Accession Numbers
  • HMDB61801
Metabolite Identification
Common Name3-(2-Methylpropyl)-cyclohexene
Description3-(2-Methylpropyl)-cyclohexene belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond. 3-(2-Methylpropyl)-cyclohexene is possibly neutral.
Structure
Data?1563866233
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061801 (3-(2-Methylpropyl)-cyclohexene)


  Mrv0541 10081412302D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061801 (3-(2-Methylpropyl)-cyclohexene)

HMDB0061801
     RDKit          3D
3-(2-Methylpropyl)-cyclohexene
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.2547    1.0500   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    0.3806    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -1.0959    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.7013   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    0.1948    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -1.2446    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.5721    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -0.4407    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    0.5310   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.6591   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    0.3624   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.2990    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    1.9438   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    0.7518    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.5304   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.2322    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -1.6036    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    0.4043   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.8350   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.6154    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -2.0425    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -2.5972    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    0.0726    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -0.8411    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    1.5444   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    0.2140   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    1.6873   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.0464   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
M  END
Download

3D SDF for HMDB0061801 (3-(2-Methylpropyl)-cyclohexene)


  Mrv0541 10081412302D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061801

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC1CCCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-9(2)8-10-6-4-3-5-7-10/h4,6,9-10H,3,5,7-8H2,1-2H3

> <INCHI_KEY>
NVLNRIBMCIJLQD-UHFFFAOYSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.2499

> <EXACT_MASS>
138.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.17944022313381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-methylpropyl)cyclohex-1-ene

> <ALOGPS_LOGP>
4.93

> <JCHEM_LOGP>
3.768665856

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.0218

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-methylpropyl)cyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061801 (3-(2-Methylpropyl)-cyclohexene)

HMDB0061801
     RDKit          3D
3-(2-Methylpropyl)-cyclohexene
 28 28  0  0  0  0  0  0  0  0999 V2000
    3.2547    1.0500   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    0.3806    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472   -1.0959    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    0.7013   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5054    0.1948    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -1.2446    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.5721    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -0.4407    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9213    0.5310   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.6591   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    0.3624   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.2990    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299    1.9438   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    0.7518    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397   -1.5304   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.2322    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355   -1.6036    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0090    0.4043   -1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629    1.8350   -0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.6154    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -2.0425    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -2.5972    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017    0.0726    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054   -0.8411    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    1.5444   -0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5855    0.2140   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584    1.6873   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259   -0.0464   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
M  END
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PDB for HMDB0061801 (3-(2-Methylpropyl)-cyclohexene)

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       0.000   6.160   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   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   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    9                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    9   10                                                       
CONECT    9    1    2    8                                                  
CONECT   10    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0061801 (3-(2-Methylpropyl)-cyclohexene)

COMPND    HMDB0061801
HETATM    1  C1  UNL     1       3.255   1.050  -0.181  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.006   0.381   0.456  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.347  -1.096   0.451  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.802   0.701  -0.358  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.505   0.195   0.063  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.738  -1.245   0.151  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.015  -1.572   0.455  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.966  -0.441   0.649  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.921   0.531  -0.491  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.513   0.659  -1.019  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.756   0.362  -0.870  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.928   1.299   0.649  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.930   1.944  -0.771  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.901   0.752   1.486  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.140  -1.530  -0.530  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.456  -1.232   0.639  1.00  0.00           H  
HETATM   17  H7  UNL     1       1.835  -1.604   1.265  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.009   0.404  -1.437  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.763   1.835  -0.451  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.844   0.615   1.055  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.060  -2.043   0.002  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.335  -2.597   0.554  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.802   0.073   1.630  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.005  -0.841   0.702  1.00  0.00           H  
HETATM   25  H15 UNL     1      -3.253   1.544  -0.198  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.586   0.214  -1.326  1.00  0.00           H  
HETATM   27  H17 UNL     1      -1.258   1.687  -1.295  1.00  0.00           H  
HETATM   28  H18 UNL     1      -1.326  -0.046  -1.870  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6   10   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   27   28
END
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SMILES for HMDB0061801 (3-(2-Methylpropyl)-cyclohexene)

CC(C)CC1CCCC=C1
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INCHI for HMDB0061801 (3-(2-Methylpropyl)-cyclohexene)

InChI=1S/C10H18/c1-9(2)8-10-6-4-3-5-7-10/h4,6,9-10H,3,5,7-8H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H18
Average Molecular Weight138.2499
Monoisotopic Molecular Weight138.140850576
IUPAC Name3-(2-methylpropyl)cyclohex-1-ene
Traditional Name3-(2-methylpropyl)cyclohex-1-ene
CAS Registry NumberNot Available
SMILES
CC(C)CC1CCCC=C1
InChI Identifier
InChI=1S/C10H18/c1-9(2)8-10-6-4-3-5-7-10/h4,6,9-10H,3,5,7-8H2,1-2H3
InChI KeyNVLNRIBMCIJLQD-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 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 Solubility0.0025 g/LALOGPS
logP4.93ALOGPS
logP3.77ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.02 m³·mol⁻¹ChemAxon
Polarizability18.18 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]+131.45931661259
DarkChem[M-H]-127.74431661259
DeepCCS[M+H]+136.72630932474
DeepCCS[M-H]-133.44630932474
DeepCCS[M-2H]-170.41630932474
DeepCCS[M+Na]+145.60830932474
AllCCS[M+H]+130.132859911
AllCCS[M+H-H2O]+125.632859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.632859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-141.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(2-Methylpropyl)-cyclohexeneCC(C)CC1CCCC=C11143.7Standard polar33892256
3-(2-Methylpropyl)-cyclohexeneCC(C)CC1CCCC=C1985.4Standard non polar33892256
3-(2-Methylpropyl)-cyclohexeneCC(C)CC1CCCC=C11001.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Methylpropyl)-cyclohexene GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9000000000-e830c81347be396a3a512017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Methylpropyl)-cyclohexene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 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-(2-Methylpropyl)-cyclohexene 10V, Positive-QTOFsplash10-000i-2900000000-0c403a743154680e2b662017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 20V, Positive-QTOFsplash10-05n1-9300000000-6ba1c13e70cec8cd86362017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 40V, Positive-QTOFsplash10-0aor-9000000000-7c798825ce64c3e5fad92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 10V, Negative-QTOFsplash10-000i-0900000000-f6e386dc4446c043887e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 20V, Negative-QTOFsplash10-000i-0900000000-50f27b727aa19c83c3e72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 40V, Negative-QTOFsplash10-05a9-9600000000-afc072f65af470ee2b872017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 10V, Negative-QTOFsplash10-000i-0900000000-005b492eed114057487d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 20V, Negative-QTOFsplash10-000i-0900000000-005b492eed114057487d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 40V, Negative-QTOFsplash10-000l-7900000000-9bec0d130d81aa01636c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 10V, Positive-QTOFsplash10-0a5i-9300000000-e442b38ab9ecd70a99b72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 20V, Positive-QTOFsplash10-0a4j-9000000000-d3707545d45a4796c7862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(2-Methylpropyl)-cyclohexene 40V, Positive-QTOFsplash10-0ar4-9000000000-4377ba4486ef3bb16ba32021-09-22Wishart 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 Compound20057
PDB IDNot Available
ChEBI ID88554
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. Lee MR, Jeng J, Hsiang WS, Hwang BH: Determination of pyrolysis products of smoked methamphetamine mixed with tobacco by tandem mass spectrometry. J Anal Toxicol. 1999 Jan-Feb;23(1):41-5. [PubMed:10022208 ]