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Showing metabocard for (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane (HMDB0035625)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:38:10 UTC
Update Date2022-03-07 02:54:34 UTC
HMDB IDHMDB0035625
Secondary Accession Numbers
  • HMDB35625
Metabolite Identification
Common Name(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane
Description(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane.
Structure
Data?1563862747
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035625 ((-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane)


  Mrv0541 05061308362D          

 10 11  0  0  0  0            999 V2000
    2.7243   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035625 ((-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane)

HMDB0035625
     RDKit          3D
(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane
 26 27  0  0  0  0  0  0  0  0999 V2000
    2.2936   -0.9865    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -0.5186    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.4699   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    0.3327   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.6965   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    1.5424    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.0465    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -0.2919   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -1.7647   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    0.4234   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -1.3748    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -0.9828    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -1.4880   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.0027   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    0.2856   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    1.9649   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    2.4780   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    2.0659    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    1.9616    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -0.3245    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -2.1757    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -2.0152   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -2.2638    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -0.0220   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    1.4997   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    0.3784    0.9644 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7  2  1  0
  8  4  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0035625 ((-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane)


  Mrv0541 05061308362D          

 10 11  0  0  0  0            999 V2000
    2.7243   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035625

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CCC1C(=C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3

> <INCHI_KEY>
XCPQUQHBVVXMRQ-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.050513659262297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
2.859595116666666

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.6498

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035625 ((-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane)

HMDB0035625
     RDKit          3D
(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane
 26 27  0  0  0  0  0  0  0  0999 V2000
    2.2936   -0.9865    1.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -0.5186    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -0.4699   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    0.3327   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.6965   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    1.5424    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    0.0465    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -0.2919   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -1.7647   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883    0.4234   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817   -1.3748    0.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -0.9828    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -1.4880   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    0.0027   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    0.2856   -2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304    1.9649   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    2.4780   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    2.0659    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627    1.9616    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -0.3245    1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -2.1757    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071   -2.0152   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -2.2638    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8846   -0.0220   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    1.4997   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    0.3784    0.9644 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7  2  1  0
  8  4  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

PDB for HMDB0035625 ((-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.085  -2.185   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.472   0.474   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.068   0.666   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.934  -2.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.614  -2.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    7    8                                                       
CONECT    7    1    6    9                                                  
CONECT    8    4    6   10                                                  
CONECT    9    5    7   10                                                  
CONECT   10    2    3    8    9                                             
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0035625 ((-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane)

COMPND    HMDB0035625
HETATM    1  C1  UNL     1       2.294  -0.987   1.275  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.309  -0.519   0.546  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.301  -0.470  -0.944  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.045   0.333  -1.212  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.251   1.697  -0.624  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.113   1.542   0.893  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.028   0.047   1.036  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.883  -0.292  -0.155  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.992  -1.765  -0.372  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.188   0.423  -0.064  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.182  -1.375   0.816  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.214  -0.983   2.346  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.168  -1.488  -1.359  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.188   0.003  -1.365  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.339   0.286  -2.209  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.330   1.965  -0.789  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.384   2.478  -1.029  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.796   2.066   1.199  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.963   1.962   1.435  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.326  -0.324   1.972  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.909  -2.176   0.096  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.907  -2.015  -1.454  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.138  -2.264   0.132  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.885  -0.022  -0.790  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.043   1.500  -0.344  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.597   0.378   0.964  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    7
CONECT    3    4   13   14
CONECT    4    5    8   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20
CONECT    8    9   10
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0035625 ((-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane)

CC1(C)C2CCC1C(=C)C2
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INCHI for HMDB0035625 ((-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane)

InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
alpha-FencheneHMDB
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
Traditional Name7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
CAS Registry Number7378-37-2
SMILES
CC1(C)C2CCC1C(=C)C2
InChI Identifier
InChI=1S/C10H16/c1-7-6-8-4-5-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
InChI KeyXCPQUQHBVVXMRQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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 Solubility0.064 g/LALOGPS
logP4.05ALOGPS
logP2.86ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.65 m³·mol⁻¹ChemAxon
Polarizability17.05 ųChemAxon
Number of Rings2ChemAxon
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]+130.93131661259
DarkChem[M-H]-126.22131661259
DeepCCS[M+H]+137.5430932474
DeepCCS[M-H]-134.69430932474
DeepCCS[M-2H]-171.47130932474
DeepCCS[M+Na]+146.67630932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.032859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.032859911
AllCCS[M-H]-131.832859911
AllCCS[M+Na-2H]-133.232859911
AllCCS[M+HCOO]-134.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptaneCC1(C)C2CCC1C(=C)C21068.0Standard polar33892256
(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptaneCC1(C)C2CCC1C(=C)C2931.2Standard non polar33892256
(-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptaneCC1(C)C2CCC1C(=C)C2931.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-05g1-9800000000-7631ba227ff66a9a8ac92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 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 - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 10V, Positive-QTOFsplash10-000i-0900000000-cb7e9b81dbb4c230580f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 20V, Positive-QTOFsplash10-000i-0900000000-d3a6e3dbdc4aeddddbbf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 40V, Positive-QTOFsplash10-0kfy-9300000000-1b71cdf0e9a22815f1562015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 10V, Negative-QTOFsplash10-000i-0900000000-d89294cca561202a25102015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 20V, Negative-QTOFsplash10-000i-0900000000-d89294cca561202a25102015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 40V, Negative-QTOFsplash10-014r-1900000000-77a8a686c49d19c685632015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 40V, Negative-QTOFsplash10-014r-0900000000-e6a62870045360b70d6d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 10V, Positive-QTOFsplash10-000i-0900000000-69bcafa7f6308517cec92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 20V, Positive-QTOFsplash10-054x-9300000000-57c5da55f9a0952192772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-7,7-Dimethyl-2-methylenebicyclo[2.2.1]heptane 40V, Positive-QTOFsplash10-000f-9100000000-a26bbdbd0f7dd29afdf32021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB014331
KNApSAcK IDNot Available
Chemspider ID26910
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound28930
PDB IDNot Available
ChEBI ID89044
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.