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Showing metabocard for 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one (HMDB0034670)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:34:07 UTC
Update Date2023-02-21 17:24:20 UTC
HMDB IDHMDB0034670
Secondary Accession Numbers
  • HMDB34670
Metabolite Identification
Common Name6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one
Description6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one.
Structure
Data?1677000260
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034670 (6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one)


  Mrv0541 05061308002D          

 12 11  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034670 (6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one)

HMDB0034670
     RDKit          3D
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.4614   -0.6314    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -0.6583   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.5395   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    0.6280   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.7150   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    0.3577   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    0.1513    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    0.0991    1.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    0.0074    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    0.0272    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.2146   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -0.1550    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    0.2973    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -1.5205    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -1.6113   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    1.3210   -2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -0.3996   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    1.0205   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    1.7564    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -0.5112   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    1.2470   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -0.1528    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843   -0.5001   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    1.2780   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    0.0848   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.8383    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -0.6515    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -0.8140    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

3D SDF for HMDB0034670 (6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one)


  Mrv0541 05061308002D          

 12 11  0  0  0  0            999 V2000
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034670

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC(=O)CC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5-6,12H,1,7H2,2-4H3

> <INCHI_KEY>
ILDAKDTXKZPGJC-UHFFFAOYSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.885474226810842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-2,6-dimethylocta-2,7-dien-4-one

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.983927333666667

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.213383372039505

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.511294826116394

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0124940287158015

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
50.670700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2,6-dimethylocta-2,7-dien-4-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034670 (6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one)

HMDB0034670
     RDKit          3D
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one
 28 27  0  0  0  0  0  0  0  0999 V2000
    3.4614   -0.6314    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763   -0.6583   -0.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.5395   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    0.6280   -2.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    1.7150   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    0.3577   -0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182    0.1513    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9554    0.0991    1.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    0.0074    1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    0.0272    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6997    0.2146   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -0.1550    1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    0.2973    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755   -1.5205    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -1.6113   -0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    1.3210   -2.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -0.3996   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1179    1.0205   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460    1.7564    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984   -0.5112   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    1.2470   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4420   -0.1528    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843   -0.5001   -1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    1.2780   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    0.0848   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.8383    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714   -0.6515    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -0.8140    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  3
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
 11 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 12 27  1  0
 12 28  1  0
M  END
Download

PDB for HMDB0034670 (6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one)

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       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4   10                                                            
CONECT    5    1   10                                                       
CONECT    6    8    9                                                       
CONECT    7    9   10                                                       
CONECT    8    2    3    6                                                  
CONECT    9    6    7   11                                                  
CONECT   10    4    5    7   12                                             
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0034670 (6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one)

COMPND    HMDB0034670
HETATM    1  C1  UNL     1       3.461  -0.631   0.785  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.576  -0.658  -0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.863   0.540  -0.693  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.089   0.628  -2.198  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.304   1.715  -0.144  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.339   0.358  -0.527  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.018   0.151   0.871  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.955   0.099   1.703  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.338   0.007   1.364  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.483   0.027   0.748  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.700   0.215  -0.691  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.745  -0.155   1.565  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.713   0.297   1.304  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.976  -1.520   1.129  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.376  -1.611  -0.676  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.309   1.321  -2.582  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.994  -0.400  -2.612  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.118   1.020  -2.331  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.346   1.756   0.822  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.098  -0.511  -1.182  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.187   1.247  -0.912  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.442  -0.153   2.475  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.184  -0.500  -1.339  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.507   1.278  -0.990  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.814   0.085  -0.896  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.221   0.838   1.740  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.471  -0.652   2.494  1.00  0.00           H  
HETATM   28  H16 UNL     1      -4.406  -0.814   0.980  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4    5    6
CONECT    4   16   17   18
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8    8    9
CONECT    9   10   10   22
CONECT   10   11   12
CONECT   11   23   24   25
CONECT   12   26   27   28
END
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SMILES for HMDB0034670 (6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one)

CC(C)=CC(=O)CC(C)(O)C=C
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INCHI for HMDB0034670 (6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one)

InChI=1S/C10H16O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5-6,12H,1,7H2,2-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Name6-hydroxy-2,6-dimethylocta-2,7-dien-4-one
Traditional Name6-hydroxy-2,6-dimethylocta-2,7-dien-4-one
CAS Registry Number64661-54-7
SMILES
CC(C)=CC(=O)CC(C)(O)C=C
InChI Identifier
InChI=1S/C10H16O2/c1-5-10(4,12)7-9(11)6-8(2)3/h5-6,12H,1,7H2,2-4H3
InChI KeyILDAKDTXKZPGJC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • B'-hydroxy-alpha,beta-unsaturated-ketone
  • Beta-hydroxy ketone
  • Alpha,beta-unsaturated ketone
  • Tertiary alcohol
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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 Solubility8385 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.46 g/LALOGPS
logP1.26ALOGPS
logP1.98ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)14.51ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.67 m³·mol⁻¹ChemAxon
Polarizability18.89 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]+138.85931661259
DarkChem[M-H]-138.3831661259
DeepCCS[M+H]+140.23730932474
DeepCCS[M-H]-136.93730932474
DeepCCS[M-2H]-173.92330932474
DeepCCS[M+Na]+149.46230932474
AllCCS[M+H]+139.532859911
AllCCS[M+H-H2O]+135.532859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.332859911
AllCCS[M-H]-138.832859911
AllCCS[M+Na-2H]-140.532859911
AllCCS[M+HCOO]-142.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-oneCC(C)=CC(=O)CC(C)(O)C=C1887.3Standard polar33892256
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-oneCC(C)=CC(=O)CC(C)(O)C=C1197.0Standard non polar33892256
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-oneCC(C)=CC(=O)CC(C)(O)C=C1256.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one,1TMS,isomer #1C=CC(C)(CC(=O)C=C(C)C)O[Si](C)(C)C1364.9Semi standard non polar33892256
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one,1TMS,isomer #2C=CC(C)(O)C=C(C=C(C)C)O[Si](C)(C)C1379.8Semi standard non polar33892256
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one,2TMS,isomer #1C=CC(C)(C=C(C=C(C)C)O[Si](C)(C)C)O[Si](C)(C)C1489.9Semi standard non polar33892256
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one,2TMS,isomer #1C=CC(C)(C=C(C=C(C)C)O[Si](C)(C)C)O[Si](C)(C)C1459.9Standard non polar33892256
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one,1TBDMS,isomer #1C=CC(C)(CC(=O)C=C(C)C)O[Si](C)(C)C(C)(C)C1597.4Semi standard non polar33892256
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one,1TBDMS,isomer #2C=CC(C)(O)C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C1604.5Semi standard non polar33892256
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one,2TBDMS,isomer #1C=CC(C)(C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1949.3Semi standard non polar33892256
6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one,2TBDMS,isomer #1C=CC(C)(C=C(C=C(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1892.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9000000000-3b25f4d008815cf784022017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one GC-MS (1 TMS) - 70eV, Positivesplash10-0006-9510000000-63e5c75ee651c2cd87462017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 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 - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 10V, Positive-QTOFsplash10-0uxr-3900000000-fdfb32b7f81004576a202015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 20V, Positive-QTOFsplash10-0f89-9300000000-2d06a2fcc0fb6bb3f62a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 40V, Positive-QTOFsplash10-0gb9-9000000000-b9f3f9c5e2e7703fb3f52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 10V, Negative-QTOFsplash10-014i-3900000000-6297a32b1e637ba8a6ee2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 20V, Negative-QTOFsplash10-014j-9400000000-9859fe98369f16c47b042015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 40V, Negative-QTOFsplash10-067j-9000000000-7327e2314f416e0dc6c42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 10V, Positive-QTOFsplash10-0uyi-9200000000-97c0c55147724c85d48a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 20V, Positive-QTOFsplash10-003r-9000000000-b45417f79c7eed8b04562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 40V, Positive-QTOFsplash10-05po-9000000000-7b92b7121ecb9b598abb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 10V, Negative-QTOFsplash10-014i-3900000000-0a15959adaa892de16702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 20V, Negative-QTOFsplash10-05o1-9100000000-4440eb6b5e7a4863ff322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Hydroxy-2,6-dimethyl-2,7-octadien-4-one 40V, Negative-QTOFsplash10-014i-9000000000-f09b1c77833a59ef836e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+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
  • Cytoplasm
  • 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 IDFDB013195
KNApSAcK IDC00010322
Chemspider ID35013767
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71379147
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1129831
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.