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Showing metabocard for 8-Ocimenyl acetate (HMDB0039685)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:12:44 UTC
Update Date2023-02-21 17:27:06 UTC
HMDB IDHMDB0039685
Secondary Accession Numbers
  • HMDB39685
Metabolite Identification
Common Name8-Ocimenyl acetate
Description8-Ocimenyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on 8-Ocimenyl acetate.
Structure
Data?1677000426
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039685 (8-Ocimenyl acetate)


  Mrv0541 02241210402D          

 14 13  0  0  0  0            999 V2000
   -3.5731    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0039685 (8-Ocimenyl acetate)

HMDB0039685
     RDKit          3D
8-Ocimenyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -1.1304    0.8511   -5.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    1.0622   -3.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    0.2514   -2.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.9420   -3.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.6001   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.2354   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -0.8072    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -0.6270    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.2273    2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -1.3254    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -0.5572    2.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.2983    3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    1.0273    3.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.5185    4.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    0.0254   -5.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.5078   -6.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.9444   -3.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -1.1235   -4.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -0.7829   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -1.8743   -2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.4694   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    0.3423    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.1148   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -1.4620   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    1.2469    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -0.2133    3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    0.2865    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -1.9672    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -2.0835    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990    0.9618    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.4486    4.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283    2.0464    4.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
Download

3D SDF for HMDB0039685 (8-Ocimenyl acetate)


  Mrv0541 02241210402D          

 14 13  0  0  0  0            999 V2000
   -3.5731    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585   -1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039685

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC\C(C)=C\C\C=C(/C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7+,11-8+

> <INCHI_KEY>
RNKUOBQYBVPNSU-AMMQDNIMSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.505662763930477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,5E)-2,6-dimethylocta-2,5,7-trien-1-yl acetate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
2.63952072

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004991432653496

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.377700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5E)-2,6-dimethylocta-2,5,7-trien-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039685 (8-Ocimenyl acetate)

HMDB0039685
     RDKit          3D
8-Ocimenyl acetate
 32 31  0  0  0  0  0  0  0  0999 V2000
   -1.1304    0.8511   -5.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    1.0622   -3.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    0.2514   -2.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.9420   -3.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.6001   -1.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -0.2354   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -0.8072    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -0.6270    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.2273    2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776   -1.3254    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939   -0.5572    2.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.2983    3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967    1.0273    3.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.5185    4.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    0.0254   -5.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    1.5078   -6.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2474    1.9444   -3.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -1.1235   -4.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -0.7829   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -1.8743   -2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    1.4694   -1.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1059    0.3423    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.1148   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -1.4620   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    1.2469    2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8969   -0.2133    3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346    0.2865    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -1.9672    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -2.0835    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990    0.9618    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607    0.4486    4.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283    2.0464    4.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 13 30  1  0
 13 31  1  0
 13 32  1  0
M  END
Download

PDB for HMDB0039685 (8-Ocimenyl acetate)

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      -6.670   0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.336  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.002   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.668  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.002   1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.668  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   1.924   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.002   0.385   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.336  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.670   0.385   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.336  -1.924   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3    6                                                       
CONECT    5    3                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
Download

3D PDB for HMDB0039685 (8-Ocimenyl acetate)

COMPND    HMDB0039685
HETATM    1  C1  UNL     1      -1.130   0.851  -5.254  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.866   1.062  -3.999  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.308   0.251  -2.892  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.141  -0.942  -3.107  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.949   0.600  -1.660  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.403  -0.235  -0.515  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.244  -0.807   0.216  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.068  -0.627   1.486  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.794   0.227   2.328  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.278  -1.325   2.003  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.294  -0.557   2.498  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.426   0.298   3.520  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.697   1.027   3.833  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.452   0.518   4.269  1.00  0.00           O  
HETATM   15  H1  UNL     1      -1.721   0.025  -5.582  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.763   1.508  -6.049  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.247   1.944  -3.766  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.381  -1.124  -4.160  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.116  -0.783  -2.557  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.653  -1.874  -2.744  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.342   1.469  -1.492  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.106   0.342   0.094  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.995  -1.115  -0.897  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.435  -1.462  -0.385  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.427   1.247   2.433  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.897  -0.213   3.361  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.835   0.287   1.958  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.693  -1.967   1.200  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.886  -2.084   2.754  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.399   0.962   2.979  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.161   0.449   4.672  1.00  0.00           H  
HETATM   32  H18 UNL     1       3.528   2.046   4.188  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    5    5
CONECT    4   18   19   20
CONECT    5    6   21
CONECT    6    7   22   23
CONECT    7    8    8   24
CONECT    8    9   10
CONECT    9   25   26   27
CONECT   10   11   28   29
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   30   31   32
END
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SMILES for HMDB0039685 (8-Ocimenyl acetate)

CC(=O)OC\C(C)=C\C\C=C(/C)C=C
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INCHI for HMDB0039685 (8-Ocimenyl acetate)

InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7+,11-8+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
8-Ocimenyl acetic acidGenerator
FEMA 3886HMDB
PiperitanateHMDB
(2E,5E)-2,6-Dimethylocta-2,5,7-trien-1-yl acetic acidGenerator
Chemical FormulaC12H18O2
Average Molecular Weight194.2701
Monoisotopic Molecular Weight194.13067982
IUPAC Name(2E,5E)-2,6-dimethylocta-2,5,7-trien-1-yl acetate
Traditional Name(2E,5E)-2,6-dimethylocta-2,5,7-trien-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC\C(C)=C\C\C=C(/C)C=C
InChI Identifier
InChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7+,11-8+
InChI KeyRNKUOBQYBVPNSU-AMMQDNIMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Monoterpenoid
  • Acyclic monoterpenoid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.78ALOGPS
logP2.64ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.38 m³·mol⁻¹ChemAxon
Polarizability22.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.30531661259
DarkChem[M-H]-146.79931661259
DeepCCS[M+H]+145.08530932474
DeepCCS[M-H]-142.6930932474
DeepCCS[M-2H]-176.63430932474
DeepCCS[M+Na]+151.17630932474
AllCCS[M+H]+147.432859911
AllCCS[M+H-H2O]+143.632859911
AllCCS[M+NH4]+151.032859911
AllCCS[M+Na]+152.032859911
AllCCS[M-H]-147.432859911
AllCCS[M+Na-2H]-148.632859911
AllCCS[M+HCOO]-150.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
8-Ocimenyl acetateCC(=O)OC\C(C)=C\C\C=C(/C)C=C1781.3Standard polar33892256
8-Ocimenyl acetateCC(=O)OC\C(C)=C\C\C=C(/C)C=C1410.5Standard non polar33892256
8-Ocimenyl acetateCC(=O)OC\C(C)=C\C\C=C(/C)C=C1441.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 8-Ocimenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ko-9700000000-2012cd990f233f9c04cc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 8-Ocimenyl acetate 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 - 8-Ocimenyl acetate 10V, Positive-QTOFsplash10-000b-2900000000-4d0468335a617e8702da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Ocimenyl acetate 20V, Positive-QTOFsplash10-0f79-8900000000-2febe34dccdb2937d9322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Ocimenyl acetate 40V, Positive-QTOFsplash10-0udi-9100000000-a4e2a356644a67b6b88c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Ocimenyl acetate 10V, Negative-QTOFsplash10-0006-3900000000-3939bd85db048c8b54be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Ocimenyl acetate 20V, Negative-QTOFsplash10-052f-9700000000-eeb3aa3c10880b9dd5b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Ocimenyl acetate 40V, Negative-QTOFsplash10-052f-9300000000-643089bfeae0f27b19c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Ocimenyl acetate 10V, Positive-QTOFsplash10-05nu-9700000000-fa2c0bb0c68db2f868132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Ocimenyl acetate 20V, Positive-QTOFsplash10-00pl-9200000000-fcd2cada5a74271de1322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Ocimenyl acetate 40V, Positive-QTOFsplash10-00ou-9100000000-a842bce3e40952542b242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Ocimenyl acetate 10V, Negative-QTOFsplash10-0a59-5900000000-cb2464e92f3e1c0bffad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Ocimenyl acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-61ce387d071589e598fe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-Ocimenyl acetate 40V, Negative-QTOFsplash10-052f-9000000000-f08233212056f248313b2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019314
KNApSAcK IDNot Available
Chemspider ID30777363
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54275943
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.