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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:55 UTC

Update Date

2023-02-21 17:21:22 UTC

HMDB ID

HMDB0031846

Secondary Accession Numbers

HMDB31846

Metabolite Identification

Common Name

Geranylacetone

Description

Geranylacetone belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, geranylacetone is considered to be a hydrocarbon. Based on a literature review a significant number of articles have been published on Geranylacetone.

Structure

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

HMDB0031846
     RDKit          3D
Geranylacetone
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.5510    2.3777   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    1.0600   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    0.9974   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -0.2348   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -0.0226    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -1.3659    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -1.8587    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -3.2566    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -1.0704   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.9561    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -0.1747   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    0.9358   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    1.6082   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    1.5029    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    2.6778   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    3.1584   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    2.4358    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -0.8494   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -0.7937    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.6421   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.4847    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -1.9979    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -3.9835    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -3.5752    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -3.3240    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.6412   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.0572   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.5226    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -1.9715    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.5845   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922    1.5435   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    1.1370   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    2.6849   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    0.9130    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    1.5403    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    2.5405    1.3838 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

  Mrv1652303202019002D          

 14 13  0  0  0  0            999 V2000
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -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
    3.3000   -1.4289    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    0.8250    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
   -2.4750   -1.4289    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
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031846

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-

> <INCHI_KEY>
HNZUNIKWNYHEJJ-XFXZXTDPSA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.3132

> <EXACT_MASS>
194.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
24.211171965102437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-6,10-dimethylundeca-5,9-dien-2-one

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
3.6816755403333334

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.598762051814717

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2778271430393975

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
63.825900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-6,10-dimethylundeca-5,9-dien-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031846
     RDKit          3D
Geranylacetone
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.5510    2.3777   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    1.0600   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    0.9974   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -0.2348   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -0.0226    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -1.3659    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -1.8587    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -3.2566    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -1.0704   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.9561    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -0.1747   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    0.9358   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    1.6082   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    1.5029    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    2.6778   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    3.1584   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    2.4358    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -0.8494   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -0.7937    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.6421   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.4847    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -1.9979    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -3.9835    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -3.5752    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -3.3240    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.6412   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.0572   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.5226    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -1.9715    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.5845   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922    1.5435   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    1.1370   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    2.6849   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    0.9130    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    1.5403    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    2.5405    1.3838 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -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       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    5   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   12                                                       
CONECT   10    6   13                                                       
CONECT   11    1    2    7                                                  
CONECT   12    3    8    9                                                  
CONECT   13    4   10   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0031846
HETATM    1  C1  UNL     1      -3.551   2.378  -0.163  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.141   1.060  -0.457  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.224   0.997  -1.016  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.496  -0.235  -0.112  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.159  -0.023   0.578  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.624  -1.366   0.867  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.488  -1.859   0.419  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.118  -3.257   0.830  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.393  -1.070  -0.452  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.727  -0.956   0.307  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.716  -0.175  -0.472  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.283   0.936  -0.074  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.253   1.608  -0.956  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.949   1.503   1.246  1.00  0.00           C  
HETATM   15  H1  UNL     1      -2.768   2.678  -0.891  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.339   3.158  -0.214  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.151   2.436   0.884  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.346  -0.849  -1.024  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.210  -0.794   0.529  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.569   0.642  -0.023  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.373   0.485   1.552  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.251  -1.998   1.521  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.895  -3.983   0.494  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.834  -3.575   0.401  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.085  -3.324   1.935  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.669  -1.641  -1.377  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.096  -0.057  -0.645  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.549  -0.523   1.295  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.161  -1.971   0.444  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.967  -0.584  -1.442  1.00  0.00           H  
HETATM   31  H17 UNL     1       3.992   1.544  -2.028  1.00  0.00           H  
HETATM   32  H18 UNL     1       5.258   1.137  -0.750  1.00  0.00           H  
HETATM   33  H19 UNL     1       4.386   2.685  -0.651  1.00  0.00           H  
HETATM   34  H20 UNL     1       3.411   0.913   2.089  1.00  0.00           H  
HETATM   35  H21 UNL     1       1.839   1.540   1.423  1.00  0.00           H  
HETATM   36  H22 UNL     1       3.304   2.540   1.384  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7   22
CONECT    7    8    9
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   12   30
CONECT   12   13   14
CONECT   13   31   32   33
CONECT   14   34   35   36
END

HMDB0031846
     RDKit          3D
Geranylacetone
 36 35  0  0  0  0  0  0  0  0999 V2000
   -3.5510    2.3777   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413    1.0600   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    0.9974   -1.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965   -0.2348   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -0.0226    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -1.3659    0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878   -1.8587    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1179   -3.2566    0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3933   -1.0704   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.9561    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -0.1747   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    0.9358   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2532    1.6082   -0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    1.5029    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    2.6778   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    3.1584   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    2.4358    0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -0.8494   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -0.7937    0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    0.6421   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.4847    1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -1.9979    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -3.9835    0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -3.5752    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849   -3.3240    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.6412   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.0572   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.5226    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -1.9715    0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.5845   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922    1.5435   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2578    1.1370   -0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    2.6849   -0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    0.9130    2.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    1.5403    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    2.5405    1.3838 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-6,10-Dimethyl-5,9-undecadien-2-one	ChEBI
(e)-6,10-Dimethylundeca-5,9-dien-2-one	ChEBI
trans-Geranylacetone	ChEBI
Geranylacetone, (e)-isomer	MeSH
Geranyl acetone	MeSH
(5E)-6,10-Dimethyl-5,9-undecadien-2-one	HMDB
(5E)-6,10-Dimethylundeca-5,9-dien-2-one	HMDB
(e)-6,10-Dimethyl-5,9- undecadien-2-one	HMDB
(e)-Geranyl acetone	HMDB
(e)-Geranylacetone	HMDB
6,10-Dimethyl-(5E)-5,9-undecadien-2-one	HMDB
6,10-Dimethyl-(e)-5,9-undecadien-2-one	HMDB
6,10-Dimethyl-5,9-undecadien-2-one	HMDB
6,10-Dimethyl-5,9-undecadien-2-one, (e)	HMDB
6,10-Dimethyl-5,9-undecadiene-2-one	HMDB
6,10-Dimethyl-undecadien-2-one	HMDB
6,10-Dimethylundecadien-2-one	HMDB
Dihydropseudoionone	HMDB
FEMA 3542	HMDB
Geranyl-acetone	HMDB
Geranylaceton	HMDB
Geranylgeranylacetone	HMDB
Teprenone	HMDB
trans-2,6-Dimethyl-2,6-undecadien-2-one	HMDB
trans-6,10-Dimethyl-5,9-undecadien-2-one	HMDB
Nerylacetone	MeSH

Chemical Formula

C₁₃H₂₂O

Average Molecular Weight

194.3132

Monoisotopic Molecular Weight

194.167065326

IUPAC Name

(5Z)-6,10-dimethylundeca-5,9-dien-2-one

Traditional Name

(5Z)-6,10-dimethylundeca-5,9-dien-2-one

CAS Registry Number

3796-70-1

SMILES

CC(C)=CCC\C(C)=C/CCC(C)=O

InChI Identifier

InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-

InChI Key

HNZUNIKWNYHEJJ-XFXZXTDPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monoterpene ketone (CHEBI:67206 )
Hydrocarbons (LMFA11000696 )

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0031846)
Membrane (HMDB: HMDB0031846)

Source

Exogenous

Exogenous (HMDB: HMDB0031846)

Food

Fruit

Pome

Apple (FooDB: FOOD00105)

Other fruit

Fig (FooDB: FOOD00081)

Tropical fruit

Papaya (FooDB: FOOD00041)

Berry

Evergreen blackberry (FooDB: FOOD00901)
Blackberry (FooDB: FOOD00906)

Vegetable

Root vegetable

Carrot (FooDB: FOOD00245)
Wild carrot (FooDB: FOOD00072)

Fruit vegetable

Garden tomato (FooDB: FOOD00171)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. frutescens) (FooDB: FOOD00428)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Flat bread

Tortilla (FooDB: FOOD00709)

Gourd

Watermelon (FooDB: FOOD00052)

Herb and spice

Herb

Spearmint (FooDB: FOOD00112)
Lemon grass (FooDB: FOOD00070)

Herbs and Spices (FooDB: FOOD00866)

Snack

Tortilla chip (FooDB: FOOD00721)

Endogenous

Endogenous (HMDB: HMDB0031846)

Process

Not Available

Role

Biological role

Irritant (HMDB: HMDB0031846)

Industrial application

Fragrance (HMDB: HMDB0031846)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.094 g/L	ALOGPS
logP	4.59	ALOGPS
logP	3.68	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.83 m³·mol⁻¹	ChemAxon
Polarizability	24.21 Å³	ChemAxon
Number of Rings	0	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]+	150.305	31661259
DarkChem	[M-H]-	147.793	31661259
DeepCCS	[M+H]+	152.535	30932474
DeepCCS	[M-H]-	149.833	30932474
DeepCCS	[M-2H]-	185.835	30932474
DeepCCS	[M+Na]+	161.432	30932474
AllCCS	[M+H]+	150.1	32859911
AllCCS	[M+H-H2O]+	146.3	32859911
AllCCS	[M+NH4]+	153.6	32859911
AllCCS	[M+Na]+	154.7	32859911
AllCCS	[M-H]-	150.5	32859911
AllCCS	[M+Na-2H]-	151.8	32859911
AllCCS	[M+HCOO]-	153.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Geranylacetone	CC(C)=CCC\C(C)=C/CCC(C)=O	1829.2	Standard polar	33892256
Geranylacetone	CC(C)=CCC\C(C)=C/CCC(C)=O	1433.2	Standard non polar	33892256
Geranylacetone	CC(C)=CCC\C(C)=C/CCC(C)=O	1437.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Geranylacetone,1TMS,isomer #1	CC(C)=CCC/C(C)=C\CC=C(C)O[Si](C)(C)C	1621.3	Semi standard non polar	33892256
Geranylacetone,1TMS,isomer #1	CC(C)=CCC/C(C)=C\CC=C(C)O[Si](C)(C)C	1597.8	Standard non polar	33892256
Geranylacetone,1TMS,isomer #2	C=C(CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C	1574.2	Semi standard non polar	33892256
Geranylacetone,1TMS,isomer #2	C=C(CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C	1578.6	Standard non polar	33892256
Geranylacetone,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CC=C(C)O[Si](C)(C)C(C)(C)C	1858.8	Semi standard non polar	33892256
Geranylacetone,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CC=C(C)O[Si](C)(C)C(C)(C)C	1804.4	Standard non polar	33892256
Geranylacetone,1TBDMS,isomer #2	C=C(CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C	1802.6	Semi standard non polar	33892256
Geranylacetone,1TBDMS,isomer #2	C=C(CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C	1770.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Geranylacetone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-c7325d4dbb4acd6664ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Geranylacetone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 10V, Positive-QTOF	splash10-002b-0900000000-22aaf2de71220d323f8c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 20V, Positive-QTOF	splash10-05y1-5900000000-b9793a3c456efd9db543	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 40V, Positive-QTOF	splash10-0gb9-9200000000-0ccb71b516f62ccb1982	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 10V, Negative-QTOF	splash10-0006-0900000000-49a606374f47e6c4e143	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 20V, Negative-QTOF	splash10-0006-2900000000-37d60e4771277898dc21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 40V, Negative-QTOF	splash10-0a4i-9600000000-52911be4f91a2692f60a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 10V, Negative-QTOF	splash10-0006-0900000000-25f17943b8774c03383e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 20V, Negative-QTOF	splash10-0a4i-9500000000-dd9588cb1a45fcad5a57	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 40V, Negative-QTOF	splash10-0a4i-9800000000-3d775ed45a51f2d2e1d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 10V, Positive-QTOF	splash10-00lv-8900000000-d76105910cff9afee1a6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 20V, Positive-QTOF	splash10-05o3-9100000000-f55f74cdbd28a20984b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Geranylacetone 40V, Positive-QTOF	splash10-05mo-9000000000-7f74fb997a0002677d59	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

Not Available

KNApSAcK ID

C00029336

Chemspider ID

1266569

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Geranylacetone

METLIN ID

Not Available

PubChem Compound

1549778

PDB ID

Not Available

ChEBI ID

67206

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

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Showing metabocard for Geranylacetone (HMDB0031846)

MOL for HMDB0031846 (Geranylacetone)

3D MOL for HMDB0031846 (Geranylacetone)

3D SDF for HMDB0031846 (Geranylacetone)

3D-SDF for HMDB0031846 (Geranylacetone)

PDB for HMDB0031846 (Geranylacetone)

3D PDB for HMDB0031846 (Geranylacetone)

SMILES for HMDB0031846 (Geranylacetone)

INCHI for HMDB0031846 (Geranylacetone)

Structure for HMDB0031846 (Geranylacetone)

3D Structure for HMDB0031846 (Geranylacetone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra