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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:32:04 UTC

Update Date

2022-03-07 02:55:41 UTC

HMDB ID

HMDB0038249

Secondary Accession Numbers

HMDB38249

Metabolite Identification

Common Name

Isobornyl propionate

Description

Isobornyl propionate 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 Isobornyl propionate.

Structure

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

HMDB0038249
     RDKit          3D
Isobornyl propionate
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.9705   -0.6028    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.1967    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -0.6328    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.8290    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.0575    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -0.7539    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.6072    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    0.4792    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.7108    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.4784   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    0.0151   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -0.4727   -2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    0.0185   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.0422   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.3460   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -0.1137    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -0.5542   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -1.6268    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    0.5591    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    1.0791    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -1.7985    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -1.5753    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.2972    2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    0.6312    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    2.6430    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    1.7640    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    1.6764   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    2.1257   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -1.5774   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -0.0130   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -0.3669   -2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.7525   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    2.0584   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    1.0369   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -2.1437   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -1.5385    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -1.3600   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 11  6  1  0
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

  Mrv0541 05061310192D          

 15 16  0  0  0  0            999 V2000
    4.7231   -2.0476    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
    1.3626   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177   -1.4871    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
    0.9106   -1.6699    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
    3.3297   -1.7312    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
    1.1407   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -2.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  9  1  0  0  0  0
 13  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038249

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC1CC2CCC1(C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3

> <INCHI_KEY>
FAFMZORPAAGQFV-UHFFFAOYSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.687925497741137

> <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 propanoate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.131119141666666

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039714062654326

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.09270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038249
     RDKit          3D
Isobornyl propionate
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.9705   -0.6028    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.1967    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -0.6328    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.8290    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.0575    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -0.7539    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.6072    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    0.4792    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.7108    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.4784   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    0.0151   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -0.4727   -2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    0.0185   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.0422   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.3460   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -0.1137    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -0.5542   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -1.6268    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    0.5591    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    1.0791    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -1.7985    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -1.5753    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.2972    2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    0.6312    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    2.6430    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    1.7640    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    1.6764   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    2.1257   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -1.5774   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -0.0130   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -0.3669   -2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.7525   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    2.0584   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    1.0369   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -2.1437   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -1.5385    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -1.3600   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 11  6  1  0
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

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       8.816  -3.822   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       2.544  -0.289   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.686  -2.776   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.252  -3.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.934  -2.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.063  -3.808   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.700  -3.117   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.614  -2.641   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.215  -3.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.831  -0.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.129  -1.772   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.874  -4.733   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.085  -2.185   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    1   11                                                       
CONECT    6    7    9                                                       
CONECT    7    6   13                                                       
CONECT    8    9   10                                                       
CONECT    9    6    8   12                                                  
CONECT   10    8   13   15                                                  
CONECT   11    5   14   15                                                  
CONECT   12    2    3    9   13                                             
CONECT   13    4    7   10   12                                             
CONECT   14   11                                                            
CONECT   15   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0038249
HETATM    1  C1  UNL     1       4.970  -0.603   0.823  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.687   0.197   0.902  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.504  -0.633   0.556  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.617  -1.829   0.247  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.262  -0.058   0.580  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.057  -0.754   0.267  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.824  -0.607   1.504  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.776   0.479   1.108  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.963   1.711   0.788  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.351   1.478  -0.589  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.677   0.015  -0.808  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.508  -0.473  -2.169  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.135   0.018  -0.315  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.953   1.042  -1.040  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.724  -1.346  -0.327  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.755  -0.114   1.441  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.340  -0.554  -0.238  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.856  -1.627   1.191  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.604   0.559   1.946  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.747   1.079   0.239  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.228  -1.798   0.005  1.00  0.00           H  
HETATM   22  H7  UNL     1      -1.350  -1.575   1.708  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.258  -0.297   2.390  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.627   0.631   1.739  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.530   2.643   0.830  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.108   1.764   1.517  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.737   1.676  -0.588  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.796   2.126  -1.353  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.293  -1.577  -2.145  1.00  0.00           H  
HETATM   30  H15 UNL     1       0.387  -0.013  -2.639  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.420  -0.367  -2.781  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.031   0.752  -0.910  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.845   2.058  -0.616  1.00  0.00           H  
HETATM   34  H19 UNL     1      -2.774   1.037  -2.134  1.00  0.00           H  
HETATM   35  H20 UNL     1      -2.040  -2.144  -0.636  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.166  -1.539   0.691  1.00  0.00           H  
HETATM   37  H22 UNL     1      -3.602  -1.360  -1.019  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   11   21
CONECT    7    8   22   23
CONECT    8    9   13   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   13
CONECT   12   29   30   31
CONECT   13   14   15
CONECT   14   32   33   34
CONECT   15   35   36   37
END

HMDB0038249
     RDKit          3D
Isobornyl propionate
 37 38  0  0  0  0  0  0  0  0999 V2000
    4.9705   -0.6028    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866    0.1967    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -0.6328    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.8290    0.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.0575    0.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -0.7539    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.6072    1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    0.4792    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    1.7108    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.4784   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    0.0151   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -0.4727   -2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    0.0185   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.0422   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -1.3460   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555   -0.1137    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -0.5542   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -1.6268    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    0.5591    1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472    1.0791    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -1.7985    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -1.5753    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -0.2972    2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    0.6312    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298    2.6430    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    1.7640    1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374    1.6764   -0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    2.1257   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929   -1.5774   -2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -0.0130   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -0.3669   -2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    0.7525   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452    2.0584   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    1.0369   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -2.1437   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663   -1.5385    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024   -1.3600   -1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 11  6  1  0
 13  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 12 29  1  0
 12 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isobornyl propionic acid	Generator
1,7,7-trimethylbicyclo[2.2.1]Hept-2-yl propionate	HMDB
1-Aminocyclohexanecarboxylic acid	HMDB
exo-1,7,7-trimethylbicyclo(2.2.1)Hept-2-yl propionate	HMDB
exo-1,7,7-trimethylbicyclo(2.2.1)Heptan-2-yl propanoate	HMDB
exo-2-Bornyl propionate	HMDB
exo-2-Camphanyl propionate	HMDB
FEMA 2163	HMDB
iso-Bornyl N-propionate	HMDB
Isoborneol, propionate	HMDB
Isoborneol, propionate (8ci)	HMDB
Isobornyl propanoate	HMDB
so-Bornyl N-propionate	HMDB
1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl propanoic acid	Generator
Isobornyl propionate	MeSH

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Weight

210.3126

Monoisotopic Molecular Weight

210.161979948

IUPAC Name

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

Traditional Name

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

CAS Registry Number

2756-56-1

SMILES

CCC(=O)OC1CC2CCC1(C)C2(C)C

InChI Identifier

InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3

InChI Key

FAFMZORPAAGQFV-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

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

Pungent

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038249)

Source

Endogenous

Endogenous (HMDB: HMDB0038249)

Animal

Animal (HMDB: HMDB0038249)

Exogenous

Food

Food (HMDB: HMDB0038249)

Exogenous (HMDB: HMDB0038249)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038249)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038249)

Lipid metabolism pathway (HMDB: HMDB0038249)

Cellular process

Cell signaling (HMDB: HMDB0038249)

Biochemical process

Lipid transport (HMDB: HMDB0038249)

Role

Biological role

Energy source (HMDB: HMDB0038249)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038249)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038249)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	102.00 °C. @ 16.00 mm Hg	The Good Scents Company Information System
Water Solubility	7.49 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	4.026 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	3.93	ALOGPS
logP	3.13	ChemAxon
logS	-3.7	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	3	ChemAxon
Refractivity	59.09 m³·mol⁻¹	ChemAxon
Polarizability	24.69 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
DarkChem	[M+H]+	148.994	31661259
DarkChem	[M-H]-	147.248	31661259
DeepCCS	[M+H]+	151.333	30932474
DeepCCS	[M-H]-	148.975	30932474
DeepCCS	[M-2H]-	183.099	30932474
DeepCCS	[M+Na]+	157.825	30932474
AllCCS	[M+H]+	150.8	32859911
AllCCS	[M+H-H2O]+	147.1	32859911
AllCCS	[M+NH4]+	154.1	32859911
AllCCS	[M+Na]+	155.1	32859911
AllCCS	[M-H]-	153.9	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	155.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isobornyl propionate	CCC(=O)OC1CC2CCC1(C)C2(C)C	1673.7	Standard polar	33892256
Isobornyl propionate	CCC(=O)OC1CC2CCC1(C)C2(C)C	1359.8	Standard non polar	33892256
Isobornyl propionate	CCC(=O)OC1CC2CCC1(C)C2(C)C	1397.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isobornyl propionate EI-B (Non-derivatized)	splash10-0a4m-9300000000-89def25b097fd073ece5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isobornyl propionate EI-B (Non-derivatized)	splash10-0a4m-9300000000-89def25b097fd073ece5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobornyl propionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-3900000000-1c56f9471ea28e665edc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobornyl propionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobornyl propionate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a6v-9200000000-3eff12a231110e1251a3	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 10V, Positive-QTOF	splash10-08fr-5890000000-df206a1a5091ed50c5e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 20V, Positive-QTOF	splash10-0a4r-4900000000-fe806e183aec1fffa8ed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 40V, Positive-QTOF	splash10-0abi-9700000000-ed9c2b7e5da056f4110e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 10V, Negative-QTOF	splash10-0a4i-1590000000-0527bd368a1e0edfa074	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 20V, Negative-QTOF	splash10-0zfr-3920000000-5d5a3e6992ca418983df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 40V, Negative-QTOF	splash10-0kmr-3900000000-6bc0fc3fe96beddd309f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 10V, Positive-QTOF	splash10-03di-0930000000-800e8bfa4da4d9d622dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 20V, Positive-QTOF	splash10-0btc-9800000000-ace5607b1c58db80c528	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 40V, Positive-QTOF	splash10-0a4l-9500000000-721d226b035547b55269	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 10V, Negative-QTOF	splash10-052r-2930000000-db6fd98b544141c40ff4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 20V, Negative-QTOF	splash10-00di-9100000000-0deafb316036995986f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobornyl propionate 40V, Negative-QTOF	splash10-052f-9000000000-ab17e8d7feb21aa936ea	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB017542

KNApSAcK ID

C00055939

Chemspider ID

80593

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89306

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1021491

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Isobornyl propionate (HMDB0038249)

MOL for HMDB0038249 (Isobornyl propionate)

3D MOL for HMDB0038249 (Isobornyl propionate)

3D SDF for HMDB0038249 (Isobornyl propionate)

3D-SDF for HMDB0038249 (Isobornyl propionate)

PDB for HMDB0038249 (Isobornyl propionate)

3D PDB for HMDB0038249 (Isobornyl propionate)

SMILES for HMDB0038249 (Isobornyl propionate)

INCHI for HMDB0038249 (Isobornyl propionate)

Structure for HMDB0038249 (Isobornyl propionate)

3D Structure for HMDB0038249 (Isobornyl propionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra