Hmdb loader

Showing metabocard for 3,7-Dimethyl-2,6-octadien-1-ylacetate (HMDB0061816)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:55:08 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061816
Secondary Accession Numbers
  • HMDB61816
Metabolite Identification
Common Name3,7-Dimethyl-2,6-octadien-1-ylacetate
Description3,7-Dimethyl-2,6-octadien-1-ylacetate, also known as geraniol acetate, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 3,7-Dimethyl-2,6-octadien-1-ylacetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563866235
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)


  Mrv0541 10081412312D          

 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
    0.8250    2.8579    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
    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    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
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  4  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

HMDB0061816
     RDKit          3D
3,7-Dimethyl-2,6-octadien-1-ylacetate
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.7652    0.3669    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.8338    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -1.8973    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.8160    0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -1.8971    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -1.5425   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -0.3599   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.7746   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -0.1194   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.9628   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.6081   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.5005    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    0.7255   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    0.1449    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    1.2818    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    0.3110    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    0.5546    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.7091   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -2.3500    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -2.3205   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.1119    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    0.6090   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    1.6790   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.2264   -2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -1.0332   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.0517   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.9187   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.4433    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    0.0324   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    1.8036   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    0.5243   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.9508    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    0.1399    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -0.8430    1.8104 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  3
  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
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END
Download

3D SDF for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)


  Mrv0541 10081412312D          

 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
    0.8250    2.8579    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
    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    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
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  4  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061816

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3

> <INCHI_KEY>
HIGQPQRQIQDZMP-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.691177865446036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethylocta-2,6-dien-1-yl acetate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
2.9435087063333336

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434726067085

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.33360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethylocta-2,6-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

HMDB0061816
     RDKit          3D
3,7-Dimethyl-2,6-octadien-1-ylacetate
 34 33  0  0  0  0  0  0  0  0999 V2000
    4.7652    0.3669    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -0.8338    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2586   -1.8973    1.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.8160    0.4738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9505   -1.8971    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -1.5425   -0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -0.3599   -1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.7746   -0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -0.1194   -2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.9628   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358    0.6081   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.5005    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312    0.7255   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    0.1449    1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    1.2818    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4431    0.3110    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    0.5546    0.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -2.7091   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -2.3500    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0623   -2.3205   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348    1.1119    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    0.6090   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    1.6790   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418    0.2264   -2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -1.0332   -2.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    1.0517   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736    1.9187   -1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    0.4433    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0060    0.0324   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110    1.8036   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    0.5243   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.9508    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842    0.1399    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2875   -0.8430    1.8104 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  3
  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
  5 18  1  0
  5 19  1  0
  6 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
M  END
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PDB for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         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       1.540   5.335   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      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.540   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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   11                                                       
CONECT    8    9   11                                                       
CONECT    9    8   14                                                       
CONECT   10    1    2    6                                                  
CONECT   11    3    7    8                                                  
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

COMPND    HMDB0061816
HETATM    1  C1  UNL     1       4.765   0.367   1.405  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.933  -0.834   1.250  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.259  -1.897   1.834  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.796  -0.816   0.474  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.950  -1.897   0.269  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.832  -1.542  -0.611  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.657  -0.360  -1.133  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.566   0.775  -0.904  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.526  -0.119  -2.016  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.417   0.963  -1.469  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.936   0.608  -0.118  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.215   0.501   0.125  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.231   0.725  -0.931  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.677   0.145   1.488  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.133   1.282   1.551  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.443   0.311   2.285  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.361   0.555   0.483  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.585  -2.709  -0.196  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.584  -2.350   1.230  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.062  -2.321  -0.867  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.635   1.112   0.148  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.593   0.609  -1.286  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.218   1.679  -1.506  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.142   0.226  -3.000  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.116  -1.033  -2.194  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.281   1.052  -2.156  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.874   1.919  -1.390  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.197   0.443   0.655  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.006   0.032  -1.770  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.111   1.804  -1.246  1.00  0.00           H  
HETATM   31  H17 UNL     1      -5.248   0.524  -0.568  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.326   0.951   2.189  1.00  0.00           H  
HETATM   33  H19 UNL     1      -4.784   0.140   1.556  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.287  -0.843   1.810  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7    7   20
CONECT    7    8    9
CONECT    8   21   22   23
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   12   28
CONECT   12   13   14
CONECT   13   29   30   31
CONECT   14   32   33   34
END
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SMILES for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

CC(C)=CCCC(C)=CCOC(C)=O
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INCHI for HMDB0061816 (3,7-Dimethyl-2,6-octadien-1-ylacetate)

InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,7-Dimethyl-2,6-octadien-1-ylacetic acidGenerator
Geraniol acetateHMDB
Geraniol acetate, (e)-isomerHMDB
Geraniol acetate, (Z)-isomerHMDB
Nerol acetateHMDB
3,7-Dimethylocta-2,6-dien-1-yl acetic acidGenerator
3,7-Dimethylocta-2,6-dienyl acetic acidGenerator
Chemical FormulaC12H20O2
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
IUPAC Name3,7-dimethylocta-2,6-dien-1-yl acetate
Traditional Name3,7-dimethylocta-2,6-dien-1-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)=CCOC(C)=O
InChI Identifier
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3
InChI KeyHIGQPQRQIQDZMP-UHFFFAOYSA-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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 Solubility0.19 g/LALOGPS
logP4.11ALOGPS
logP2.94ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.33 m³·mol⁻¹ChemAxon
Polarizability23.69 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]+149.39231661259
DarkChem[M-H]-144.70331661259
DeepCCS[M+H]+145.89730932474
DeepCCS[M-H]-142.55330932474
DeepCCS[M-2H]-179.33530932474
DeepCCS[M+Na]+154.91530932474
AllCCS[M+H]+148.332859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+151.732859911
AllCCS[M+Na]+152.732859911
AllCCS[M-H]-149.432859911
AllCCS[M+Na-2H]-150.732859911
AllCCS[M+HCOO]-152.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,7-Dimethyl-2,6-octadien-1-ylacetateCC(C)=CCCC(C)=CCOC(C)=O1748.7Standard polar33892256
3,7-Dimethyl-2,6-octadien-1-ylacetateCC(C)=CCCC(C)=CCOC(C)=O1384.4Standard non polar33892256
3,7-Dimethyl-2,6-octadien-1-ylacetateCC(C)=CCCC(C)=CCOC(C)=O1418.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kf-9400000000-f7513133120d5e44712a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 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 - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Positive-QTOFsplash10-000b-1900000000-e07e2965d977a6e2825d2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Positive-QTOFsplash10-000i-5900000000-0e12bf37528a3f37d5e32015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Positive-QTOFsplash10-0gbc-9100000000-be8594ab8283a29ac1f32015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Negative-QTOFsplash10-0002-4900000000-7a2e3b89cdc43f9c61742015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Negative-QTOFsplash10-0a4i-9300000000-3c0cda66ebfc365b1b712015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Negative-QTOFsplash10-0a4l-9300000000-02983c019224fd67a6c72015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Negative-QTOFsplash10-0a4i-9700000000-54bc34ecd9f9dacdc08a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Negative-QTOFsplash10-0a4i-9000000000-6296a5192842df1dff7a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Negative-QTOFsplash10-0a4i-9000000000-bcc0fc45010d6ae8f6102021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 10V, Positive-QTOFsplash10-001i-9400000000-2dc7f0e97def871b30ea2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 20V, Positive-QTOFsplash10-001i-9100000000-cd3536d3a26bc48c93292021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,7-Dimethyl-2,6-octadien-1-ylacetate 40V, Positive-QTOFsplash10-00kf-9000000000-b0d71f3b74e4ae6b7bec2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7780
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. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.