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Showing metabocard for 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane (HMDB0038121)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 23:24:20 UTC
Update Date2022-03-07 02:55:38 UTC
HMDB IDHMDB0038121
Secondary Accession Numbers
  • HMDB38121
Metabolite Identification
Common Name1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane
Description1,7,7-Trimethyltricyclo[2.2.1.02,6]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. Thus, 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane.
Structure
Data?1563863143
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038121 (1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane)


  Mrv1652309272007292D          

 10 12  0  0  0  0            999 V2000
   10.8382   -3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382   -4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1473   -2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1473   -4.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5581   -2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6652   -4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2468   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038121 (1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane)

HMDB0038121
     RDKit          3D
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane
 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.6734    0.5954   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.0518    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.0173    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.4172   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -1.6094    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.3239    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    0.0645   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282   -1.1111   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.6778    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    2.0910    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    1.6615   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    0.6638   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666    0.1228   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.5112    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.0621    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    0.4650    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -2.1990   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -2.4841    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -1.6235    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.1184    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534    0.5641   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -1.9564   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -0.8352   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    2.2577    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    2.2945    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    2.8403   -0.3073 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  2  1  0
  8  4  1  0
  9  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0038121 (1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane)


  Mrv1652309272007292D          

 10 12  0  0  0  0            999 V2000
   10.8382   -3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382   -4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1473   -2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1473   -4.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5559   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5581   -2.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6652   -4.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2468   -4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038121

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12C3CC(CC13)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3

> <INCHI_KEY>
RRBYUSWBLVXTQN-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.98413959635873

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.4414439113333337

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
41.891799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038121 (1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane)

HMDB0038121
     RDKit          3D
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane
 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.6734    0.5954   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7489   -0.0518    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.0173    1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2749   -1.4172   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -1.6094    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448   -0.3239    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    0.0645   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282   -1.1111   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.6778    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    2.0910    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554    1.6615   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    0.6638   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7666    0.1228   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7165    0.5112    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -1.0621    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    0.4650    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803   -2.1990   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -2.4841    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071   -1.6235    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -0.1184    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534    0.5641   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -1.9564   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -0.8352   -2.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969    2.2577    1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    2.2945    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6055    2.8403   -0.3073 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9  2  1  0
  8  4  1  0
  9  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

PDB for HMDB0038121 (1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      20.231  -6.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.231  -7.653   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.942  -5.364   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.942  -8.416   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.616  -6.109   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.616  -7.653   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.704  -6.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.575  -5.364   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.775  -7.653   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.994  -8.997   0.000  0.00  0.00           C+0
CONECT    1    2    3    5    8                                             
CONECT    2    1    4    9   10                                             
CONECT    3    1    5    7                                                  
CONECT    4    2    6    7                                                  
CONECT    5    1    3    6                                                  
CONECT    6    4    5                                                       
CONECT    7    3    4                                                       
CONECT    8    1                                                            
CONECT    9    2                                                            
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   24    0
END
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3D PDB for HMDB0038121 (1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane)

COMPND    HMDB0038121
HETATM    1  C1  UNL     1      -1.673   0.595  -0.889  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.749  -0.052   0.075  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.363  -0.017   1.448  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.275  -1.417  -0.332  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.866  -1.609   0.673  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.645  -0.324   0.360  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.357   0.064  -1.023  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.528  -1.111  -1.569  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.604   0.678   0.068  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.682   2.091   0.478  1.00  0.00           C  
HETATM   11  H1  UNL     1      -1.355   1.662  -1.081  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.707   0.664  -0.453  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.767   0.123  -1.863  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.717   0.511   2.165  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.481  -1.062   1.801  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.373   0.465   1.430  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.980  -2.199  -0.381  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.430  -2.484   0.354  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.507  -1.624   1.703  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.571  -0.118   0.883  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.053   0.564  -1.682  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.227  -1.956  -1.724  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.060  -0.835  -2.438  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.597   2.258   1.120  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.174   2.294   1.188  1.00  0.00           H  
HETATM   26  H16 UNL     1       0.606   2.840  -0.307  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4    9
CONECT    3   14   15   16
CONECT    4    5    8   17
CONECT    5    6   18   19
CONECT    6    7    9   20
CONECT    7    8    9   21
CONECT    8   22   23
CONECT    9   10
CONECT   10   24   25   26
END
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SMILES for HMDB0038121 (1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane)

CC12C3CC(CC13)C2(C)C
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INCHI for HMDB0038121 (1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane)

InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,7-trimethyltricyclo(2.2.1.0(2.6))HeptaneHMDB
1,7,7-Trimethyl-tricyclo(2.2.1.02,6)heptaneHMDB
1,7,7-Trimethyl-tricyclo[2.2.1.0(2,6)]heptaneHMDB
1,7,7-Trimethyl-tricyclo[2.2.1.0*2,6*]heptaneHMDB
1,7,7-Trimethyl-tricyclo[2.2.1.02,6]heptaneHMDB
1,7,7-trimethyltricyclo(2.2.1.02,6)HeptaneHMDB
1,7,7-trimethyltricyclo[2.2.1.0,2,6]HeptaneHMDB
alpha-TricycleneHMDB
CycleneHMDB
TricycleneHMDB
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptanePhytoBank
TeresantananePhytoBank
TricyclanePhytoBank
Chemical FormulaC10H16
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
IUPAC Name1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane
Traditional Name1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane
CAS Registry Number508-32-7
SMILES
CC12C3CC(CC13)C2(C)C
InChI Identifier
InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3
InChI KeyRRBYUSWBLVXTQN-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
  • Bornane monoterpenoid
  • Polycyclic hydrocarbon
  • Saturated hydrocarbon
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point67 - 68 °CNot Available
Boiling Point152.00 to 153.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility7.48 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.975 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.43ALOGPS
logP2.44ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.89 m³·mol⁻¹ChemAxon
Polarizability16.98 ųChemAxon
Number of Rings3ChemAxon
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]+130.88331661259
DarkChem[M-H]-124.3431661259
DeepCCS[M-2H]-169.84130932474
DeepCCS[M+Na]+145.21930932474
AllCCS[M+H]+127.232859911
AllCCS[M+H-H2O]+122.832859911
AllCCS[M+NH4]+131.332859911
AllCCS[M+Na]+132.532859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-133.632859911
AllCCS[M+HCOO]-134.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 3.74 minutes32390414
Predicted by Siyang on May 30, 202216.4664 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.11 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2075.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid627.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid218.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid360.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid401.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid613.8 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 Acid750.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)151.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1197.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid410.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1392.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid439.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid443.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate495.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA555.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water30.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptaneCC12C3CC(CC13)C2(C)C1006.5Standard polar33892256
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptaneCC12C3CC(CC13)C2(C)C945.5Standard non polar33892256
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptaneCC12C3CC(CC13)C2(C)C919.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-1900000000-0381445b90995eb87ca92017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]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 - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 10V, Positive-QTOFsplash10-000i-0900000000-89e84f859d8f1f97d5c22015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 20V, Positive-QTOFsplash10-000i-0900000000-fb8d56b761aae12a505c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 40V, Positive-QTOFsplash10-00dr-0900000000-bfe7e4ba927cd83956b42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 10V, Negative-QTOFsplash10-000i-0900000000-5e150dd4370565464dad2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 20V, Negative-QTOFsplash10-000i-0900000000-5e150dd4370565464dad2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 40V, Negative-QTOFsplash10-00kr-0900000000-b5dcbaea24fd03f1cbf92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 10V, Positive-QTOFsplash10-000i-0900000000-32bfa268614bcd6c4f812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 20V, Positive-QTOFsplash10-000i-0900000000-9aed2aabe2ae625198042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 40V, Positive-QTOFsplash10-000i-0900000000-d49f9a597cdeb89b1abf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane 40V, Negative-QTOFsplash10-000i-0900000000-afdd20de568fd3df81ea2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB017346
KNApSAcK IDC00011067
Chemspider ID71367
KEGG Compound IDC20241
BioCyc IDCPD-4902
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound79035
PDB IDNot Available
ChEBI ID64266
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1149991
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.