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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 01:28:06 UTC

Update Date

2021-09-24 01:28:06 UTC

HMDB ID

HMDB0303381

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(¬±)-Isobornyl acetate

Description

(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate 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 (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate.

Structure

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

HMDB0303381
     RDKit          3D
(¬±)-Isobornyl acetate
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.1901    0.7267   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.0339   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -1.0269    0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.5105   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -0.1870    0.5536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1410    0.6507    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    0.4629    1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6334   -1.0067    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -1.7619    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -0.6450   -0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0208   -0.9743   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    0.4741   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    0.1203   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    1.7693   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -0.0436   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    1.1969   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    1.4346   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -1.0897    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    1.6946    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    0.2536    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    1.1518    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -1.3077    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -1.1945    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -2.4280    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -2.2794   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -2.0349   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -0.3014   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -0.8715   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    0.0510   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -0.7589   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.9817   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    1.6253   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    2.4285   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    2.3447   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 12 14  1  0
 10  5  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  1
  6 19  1  0
  6 20  1  0
  7 21  1  1
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END


  Mrv0541 02241217032D          

 14 15  0  0  0  0            999 V2000
    0.2062    0.5598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5082    0.1473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5082   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9207   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  6  0  0  0
  4 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303381

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1

> <INCHI_KEY>
KGEKLUUHTZCSIP-JBLDHEPKSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.56691745280354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.430583294666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0038392074467

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.465799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303381
     RDKit          3D
(¬±)-Isobornyl acetate
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.1901    0.7267   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.0339   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -1.0269    0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.5105   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -0.1870    0.5536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1410    0.6507    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    0.4629    1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6334   -1.0067    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -1.7619    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -0.6450   -0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0208   -0.9743   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    0.4741   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    0.1203   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    1.7693   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -0.0436   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    1.1969   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    1.4346   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -1.0897    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    1.6946    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    0.2536    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    1.1518    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -1.3077    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -1.1945    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -2.4280    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -2.2794   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -2.0349   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -0.3014   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -0.8715   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    0.0510   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -0.7589   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.9817   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    1.6253   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    2.4285   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    2.3447   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 12 14  1  0
 10  5  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  1
  6 19  1  0
  6 20  1  0
  7 21  1  1
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.385   1.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.949   0.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.949  -1.265   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.385  -2.035   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.719  -1.265   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.719   0.275   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.282   1.045   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.616   0.275   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.950   1.045   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.616  -1.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.385   2.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.784  -0.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.271  -0.044   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.271  -0.841   0.000  0.00  0.00           C+0
CONECT    1    2    6   11   12                                             
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    2    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1                                                            
CONECT   12    1    4   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0303381
HETATM    1  C1  UNL     1       4.190   0.727  -0.789  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.079   0.034  -0.094  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.340  -1.027   0.539  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.775   0.510  -0.118  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.784  -0.187   0.554  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.141   0.651   1.668  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.310   0.463   1.410  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.633  -1.007   1.652  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.052  -1.762   0.458  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.354  -0.645  -0.314  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.021  -0.974  -1.700  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.352   0.474  -0.127  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.722   0.120  -0.612  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.935   1.769  -0.706  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.958  -0.044  -1.086  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.857   1.197  -1.735  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.726   1.435  -0.126  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.195  -1.090   1.051  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.492   1.695   1.646  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.393   0.254   2.671  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.991   1.152   1.864  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.107  -1.308   2.569  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.698  -1.194   1.796  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.231  -2.428   0.817  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.808  -2.279  -0.128  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.288  -2.035  -1.773  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.735  -0.301  -2.093  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.926  -0.872  -2.338  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.677   0.051  -1.720  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.168  -0.759  -0.140  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.386   0.982  -0.389  1.00  0.00           H  
HETATM   32  H18 UNL     1      -0.374   1.625  -1.653  1.00  0.00           H  
HETATM   33  H19 UNL     1      -0.353   2.429  -0.058  1.00  0.00           H  
HETATM   34  H20 UNL     1      -1.854   2.345  -0.995  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   10   18
CONECT    6    7   19   20
CONECT    7    8   12   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   12
CONECT   11   26   27   28
CONECT   12   13   14
CONECT   13   29   30   31
CONECT   14   32   33   34
END

HMDB0303381
     RDKit          3D
(¬±)-Isobornyl acetate
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.1901    0.7267   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.0339   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398   -1.0269    0.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7753    0.5105   -0.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -0.1870    0.5536 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1410    0.6507    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102    0.4629    1.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6334   -1.0067    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -1.7619    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -0.6450   -0.3139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0208   -0.9743   -1.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    0.4741   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    0.1203   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    1.7693   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -0.0436   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    1.1969   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    1.4346   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946   -1.0897    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    1.6946    1.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    0.2536    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9906    1.1518    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -1.3077    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6978   -1.1945    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -2.4280    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -2.2794   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -2.0349   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -0.3014   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -0.8715   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    0.0510   -1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -0.7589   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3861    0.9817   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741    1.6253   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    2.4285   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    2.3447   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 12 14  1  0
 10  5  1  0
 12  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  1
  6 19  1  0
  6 20  1  0
  7 21  1  1
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1S,2S,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl acetic acid	Generator
Pichtosin	MeSH
(±)-isobornyl acetic acid	Generator

Chemical Formula

C₁₂H₂₀O₂

Average Molecular Weight

196.286

Monoisotopic Molecular Weight

196.146329884

IUPAC Name

(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

Traditional Name

(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C

InChI Identifier

InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1

InChI Key

KGEKLUUHTZCSIP-JBLDHEPKSA-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

Bicyclic monoterpenoid
Bornane monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Common sage (FooDB: FOOD00165)

Nut

Black walnut (FooDB: FOOD00093)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

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	3.5	ALOGPS
logP	2.43	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-7	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	2	ChemAxon
Refractivity	54.47 m³·mol⁻¹	ChemAxon
Polarizability	22.57 Å³	ChemAxon
Number of Rings	2	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]+	145.254	32859911
AllCCS	[M+H-H2O]+	141.46	32859911
AllCCS	[M+Na]+	149.798	32859911
AllCCS	[M+NH4]+	148.782	32859911
AllCCS	[M-H]-	149.213	32859911
AllCCS	[M+Na-2H]-	149.987	32859911
AllCCS	[M+HCOO]-	150.921	32859911
DeepCCS	[M+H]+	149.308	30932474
DeepCCS	[M-H]-	146.912	30932474
DeepCCS	[M-2H]-	179.983	30932474
DeepCCS	[M+Na]+	155.22	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 - (¬±)-Isobornyl acetate 10V, Positive-QTOF	splash10-0002-0900000000-6dc74fd91a8e34db7f66	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (¬±)-Isobornyl acetate 20V, Positive-QTOF	splash10-052r-0900000000-d4d6c0813a5442a8e684	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (¬±)-Isobornyl acetate 40V, Positive-QTOF	splash10-0079-5900000000-9e65abc757b4af1cec14	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (¬±)-Isobornyl acetate 10V, Negative-QTOF	splash10-0f6t-0900000000-ab03ff73b57a294a2477	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (¬±)-Isobornyl acetate 20V, Negative-QTOF	splash10-0udj-2900000000-f31d3c48da45d615cb70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (¬±)-Isobornyl acetate 40V, Negative-QTOF	splash10-0fe3-3900000000-ed9bf6bb85c9f2090b36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (¬±)-Isobornyl acetate 10V, Negative-QTOF	splash10-0a4i-9100000000-5211481d03d8b7400840	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (¬±)-Isobornyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (¬±)-Isobornyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-588ee6697087d4260422	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (¬±)-Isobornyl acetate 10V, Positive-QTOF	splash10-052b-0900000000-73e2701708e78c334521	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (¬±)-Isobornyl acetate 20V, Positive-QTOF	splash10-0006-9500000000-78318871a02428b4ab6a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (¬±)-Isobornyl acetate 40V, Positive-QTOF	splash10-052f-9300000000-3211d127891893f8556c	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

FDB005840

KNApSAcK ID

Not Available

Chemspider ID

5323219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 (¬±)-Isobornyl acetate (HMDB0303381)

MOL for HMDB0303381 ((¬±)-Isobornyl acetate)

3D MOL for HMDB0303381 ((¬±)-Isobornyl acetate)

3D SDF for HMDB0303381 ((¬±)-Isobornyl acetate)

3D-SDF for HMDB0303381 ((¬±)-Isobornyl acetate)

PDB for HMDB0303381 ((¬±)-Isobornyl acetate)

3D PDB for HMDB0303381 ((¬±)-Isobornyl acetate)

SMILES for HMDB0303381 ((¬±)-Isobornyl acetate)

INCHI for HMDB0303381 ((¬±)-Isobornyl acetate)

Structure for HMDB0303381 ((¬±)-Isobornyl acetate)

3D Structure for HMDB0303381 ((¬±)-Isobornyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra