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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:33:03 UTC

Update Date

2021-09-24 05:33:03 UTC

HMDB ID

HMDB0303907

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate

Description

1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate 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 very few articles have been published on 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0303907
     RDKit          3D
1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.1923    1.8092    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.7134    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.8081    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.6203   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -0.6278   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.5245   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -0.6736    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -1.0430    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -0.6018   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -0.1671   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -0.8526   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -1.9925   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.3241   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.9102    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.3680    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    0.6085    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -0.6181    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -1.0632   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    0.3017   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    2.4821   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    2.4943    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    1.5052    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    1.1139    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -0.1053    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.6190    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    1.5079   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -1.1329   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -0.4239   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -1.8509    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -2.3826   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -1.7675    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.1552    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -1.5107    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -1.6280   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.5458    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    2.3312    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    0.9387    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.2433   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -2.0387   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    1.2471   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.1974   -2.7765 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
  7  2  1  0
 18 13  1  0
 19  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
M  END


  Mrv1533007151515392D          

 19 21  0  0  0  0            999 V2000
    0.3611   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932   -1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1651   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832   -0.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0430    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    1.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3124    1.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303907

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CCC1(C)C(C2)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3

> <INCHI_KEY>
FLOISDYCXINJOB-UHFFFAOYSA-N

> <FORMULA>
C17H22O2

> <MOLECULAR_WEIGHT>
258.361

> <EXACT_MASS>
258.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.82718114293805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.4847577329999995

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.899314360738902

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
75.13629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303907
     RDKit          3D
1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.1923    1.8092    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.7134    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.8081    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.6203   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -0.6278   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.5245   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -0.6736    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -1.0430    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -0.6018   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -0.1671   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -0.8526   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -1.9925   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.3241   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.9102    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.3680    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    0.6085    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -0.6181    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -1.0632   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    0.3017   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    2.4821   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    2.4943    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    1.5052    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    1.1139    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -0.1053    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.6190    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    1.5079   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -1.1329   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -0.4239   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -1.8509    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -2.3826   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -1.7675    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.1552    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -1.5107    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -1.6280   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.5458    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    2.3312    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    0.9387    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.2433   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -2.0387   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    1.2471   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.1974   -2.7765 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
  7  2  1  0
 18 13  1  0
 19  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         0                                  
HETATM    1  C   UNK     0       0.674  -1.235   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.682   1.947   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.826   3.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.073  -2.931   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.167  -1.847   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.587  -2.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.775  -0.358   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.195  -1.037   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.228  -0.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.228   1.145   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.896  -0.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.289   0.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.562  -1.165   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.896   1.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.897   1.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.947   0.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.562   1.915   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.991   2.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.316   1.967   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   10   13                                                       
CONECT   10    9   17                                                       
CONECT   11   13   14                                                       
CONECT   12    7    8   15                                                  
CONECT   13    9   11   16                                                  
CONECT   14   11   17   19                                                  
CONECT   15   12   18   19                                                  
CONECT   16    1    2   13   17                                             
CONECT   17    3   10   14   16                                             
CONECT   18   15                                                            
CONECT   19   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0303907
HETATM    1  C1  UNL     1      -1.192   1.809   0.535  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.165   0.713   0.294  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.383   0.808   1.151  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.587   0.620  -1.184  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.406  -0.628  -1.152  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.691  -1.524  -0.130  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.530  -0.674   0.342  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.976  -1.043   1.648  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.564  -0.602  -0.795  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.695  -0.167  -0.411  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.870  -0.853  -0.551  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.824  -1.992  -1.080  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.168  -0.324  -0.118  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.299   0.910   0.467  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.539   1.368   0.859  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.691   0.609   0.681  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.560  -0.618   0.100  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.316  -1.063  -0.287  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.241   0.302  -1.808  1.00  0.00           C  
HETATM   20  H1  UNL     1      -1.038   2.482  -0.354  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.647   2.494   1.310  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.224   1.505   0.940  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.259   1.114   0.536  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.629  -0.105   1.697  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.263   1.619   1.928  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.062   1.508  -1.550  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.468  -1.133  -2.137  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.432  -0.424  -0.794  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.347  -1.851   0.668  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.271  -2.383  -0.683  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.132  -1.767   1.484  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.508  -0.155   2.121  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.760  -1.511   2.271  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.534  -1.628  -1.261  1.00  0.00           H  
HETATM   35  H16 UNL     1       2.442   1.546   0.631  1.00  0.00           H  
HETATM   36  H17 UNL     1       4.665   2.331   1.319  1.00  0.00           H  
HETATM   37  H18 UNL     1       6.669   0.939   0.977  1.00  0.00           H  
HETATM   38  H19 UNL     1       6.443  -1.243  -0.056  1.00  0.00           H  
HETATM   39  H20 UNL     1       4.245  -2.039  -0.745  1.00  0.00           H  
HETATM   40  H21 UNL     1      -0.716   1.247  -1.955  1.00  0.00           H  
HETATM   41  H22 UNL     1      -1.399  -0.197  -2.777  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4    7
CONECT    3   23   24   25
CONECT    4    5   19   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8    9
CONECT    8   31   32   33
CONECT    9   10   19   34
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   35
CONECT   15   16   16   36
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   39
CONECT   19   40   41
END

HMDB0303907
     RDKit          3D
1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.1923    1.8092    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.7134    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    0.8081    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    0.6203   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4061   -0.6278   -1.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6908   -1.5245   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302   -0.6736    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9764   -1.0430    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -0.6018   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -0.1671   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -0.8526   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -1.9925   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -0.3241   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.9102    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    1.3680    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    0.6085    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599   -0.6181    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -1.0632   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411    0.3017   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    2.4821   -0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    2.4943    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239    1.5052    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592    1.1139    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -0.1053    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    1.6190    1.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    1.5079   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -1.1329   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4324   -0.4239   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468   -1.8509    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -2.3826   -0.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -1.7675    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.1552    2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -1.5107    2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -1.6280   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    1.5458    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    2.3312    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    0.9387    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.2433   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446   -2.0387   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7162    1.2471   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3988   -0.1974   -2.7765 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
  7  2  1  0
 18 13  1  0
 19  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl benzoic acid	Generator
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol benzoic acid	Generator

Chemical Formula

C₁₇H₂₂O₂

Average Molecular Weight

258.361

Monoisotopic Molecular Weight

258.161979948

IUPAC Name

1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate

Traditional Name

1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1(C)C2CCC1(C)C(C2)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H22O2/c1-16(2)13-9-10-17(16,3)14(11-13)19-15(18)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3

InChI Key

FLOISDYCXINJOB-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Aromatic monoterpenoid
Benzoate ester
Bornane monoterpenoid
Bicyclic monoterpenoid
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.73	ALOGPS
logP	4.48	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.14 m³·mol⁻¹	ChemAxon
Polarizability	29.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	163.073	32859911
AllCCS	[M+H-H2O]+	159.55	32859911
AllCCS	[M+Na]+	167.283	32859911
AllCCS	[M+NH4]+	166.342	32859911
AllCCS	[M-H]-	168.455	32859911
AllCCS	[M+Na-2H]-	168.259	32859911
AllCCS	[M+HCOO]-	168.158	32859911
DeepCCS	[M+H]+	165.904	30932474
DeepCCS	[M-H]-	163.546	30932474
DeepCCS	[M-2H]-	196.432	30932474
DeepCCS	[M+Na]+	171.997	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 10V, Positive-QTOF	splash10-0a4i-0790000000-44bb43ceb2be01ec8e08	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 20V, Positive-QTOF	splash10-0a4r-0910000000-135e784c912e275f57b4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 40V, Positive-QTOF	splash10-0a4i-9600000000-da14d7584fa3cc2966fc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 10V, Negative-QTOF	splash10-0a4i-0290000000-cad90068b149f483c823	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 20V, Negative-QTOF	splash10-0a6r-5890000000-ccb0637a0b10a8d716c0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 40V, Negative-QTOF	splash10-00b9-4900000000-2f456ffaa2c43458a30a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 10V, Positive-QTOF	splash10-0a4i-0790000000-850a88513b5eb1f4395c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 20V, Positive-QTOF	splash10-0a4i-6900000000-13d07c487eddf7830b7b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 40V, Positive-QTOF	splash10-0a4l-9500000000-2186cbbdbde488c2e59e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 10V, Negative-QTOF	splash10-0a4i-0090000000-5f8c33f57ca4058cda0f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 20V, Negative-QTOF	splash10-00b9-9620000000-2f88ed68ed2a76876c1d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate 40V, Negative-QTOF	splash10-004i-9100000000-9e3db17ca05016e4a49f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029760

KNApSAcK ID

Not Available

Chemspider ID

104857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

117336

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate (HMDB0303907)

MOL for HMDB0303907 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

3D MOL for HMDB0303907 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

3D SDF for HMDB0303907 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

3D-SDF for HMDB0303907 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

PDB for HMDB0303907 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

3D PDB for HMDB0303907 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

SMILES for HMDB0303907 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

INCHI for HMDB0303907 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

Structure for HMDB0303907 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

3D Structure for HMDB0303907 (1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra