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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 00:19:25 UTC

Update Date

2021-09-24 00:19:25 UTC

HMDB ID

HMDB0303224

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate

Description

4,8-Dimethyl-3,7-nonadien-2-ol 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 very few articles have been published on 4,8-Dimethyl-3,7-nonadien-2-ol acetate.

Structure

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

HMDB0303224
     RDKit          3D
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.3111   -1.1031    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    0.0174    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    1.1764    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -0.1189    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    0.9303   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    0.7483   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    1.2659    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    0.4833    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -0.8534   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.9832    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    1.1319    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -0.1130   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301   -0.6165   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.0660    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -1.8646   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -1.4993    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -0.7203    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -1.8541    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    1.8254   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    1.3287   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.3314   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    1.1297   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    2.2643    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -1.5965   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -1.3043   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -0.8033   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    1.9829    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.3373    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    1.9313   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    1.5312    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -0.6355   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    1.0935    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    0.1944    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154   -0.4857    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734   -1.6431   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.6435   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2181   -2.2351   -0.4029 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
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END


  Mrv1533007151515362D          

 15 14  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
    2.0625    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
   -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    0.7145    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
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
  9 12  1  4  0  0  0
 13  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303224

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,12H,6,8H2,1-5H3

> <INCHI_KEY>
AZPPBYINNXLPQZ-UHFFFAOYSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.317

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.213516796788014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethylnona-3,7-dien-2-yl acetate

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
3.360083731

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.012654681967633

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
64.75240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethylnona-3,7-dien-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303224
     RDKit          3D
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.3111   -1.1031    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    0.0174    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    1.1764    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -0.1189    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    0.9303   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    0.7483   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    1.2659    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    0.4833    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -0.8534   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.9832    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    1.1319    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -0.1130   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301   -0.6165   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.0660    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -1.8646   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -1.4993    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -0.7203    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -1.8541    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    1.8254   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    1.3287   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.3314   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    1.1297   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    2.2643    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -1.5965   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -1.3043   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -0.8033   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    1.9829    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.3373    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    1.9313   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    1.5312    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -0.6355   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    1.0935    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    0.1944    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154   -0.4857    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734   -1.6431   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.6435   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2181   -2.2351   -0.4029 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
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

HEADER    PROTEIN                                 15-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUL-15         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       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540   5.335   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      -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   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310   4.001   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
HETATM   15  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   13                                                            
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9   11   12                                                       
CONECT   10    1    2    7                                                  
CONECT   11    3    8    9                                                  
CONECT   12    4    9   15                                                  
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0303224
HETATM    1  C1  UNL     1       5.311  -1.103   1.329  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.590   0.017   0.667  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.087   1.176   0.621  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.353  -0.119   0.069  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.659   0.930  -0.560  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.469   0.748  -2.026  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.385   1.266   0.072  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.306   0.483   0.132  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.392  -0.853  -0.495  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.886   0.983   0.839  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.129   1.132   0.047  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.651  -0.113  -0.555  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.830  -0.617  -0.234  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.679   0.066   0.758  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.292  -1.865  -0.873  1.00  0.00           C  
HETATM   16  H1  UNL     1       6.033  -1.499   0.584  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.952  -0.720   2.173  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.653  -1.854   1.765  1.00  0.00           H  
HETATM   19  H4  UNL     1       3.338   1.825  -0.445  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.213   1.329  -2.610  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.468  -0.331  -2.335  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.467   1.130  -2.304  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.309   2.264   0.544  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.307  -1.597  -0.056  1.00  0.00           H  
HETATM   25  H10 UNL     1       1.413  -1.304  -0.372  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.253  -0.803  -1.591  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.677   1.983   1.335  1.00  0.00           H  
HETATM   28  H13 UNL     1      -1.139   0.337   1.730  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.051   1.931  -0.742  1.00  0.00           H  
HETATM   30  H15 UNL     1      -2.956   1.531   0.710  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.063  -0.635  -1.296  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.972   1.094   0.418  1.00  0.00           H  
HETATM   33  H18 UNL     1      -4.189   0.194   1.741  1.00  0.00           H  
HETATM   34  H19 UNL     1      -5.615  -0.486   0.938  1.00  0.00           H  
HETATM   35  H20 UNL     1      -4.473  -1.643  -1.941  1.00  0.00           H  
HETATM   36  H21 UNL     1      -3.523  -2.643  -0.725  1.00  0.00           H  
HETATM   37  H22 UNL     1      -5.218  -2.235  -0.403  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7   19
CONECT    6   20   21   22
CONECT    7    8    8   23
CONECT    8    9   10
CONECT    9   24   25   26
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   14   32   33   34
CONECT   15   35   36   37
END

HMDB0303224
     RDKit          3D
(+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate
 37 36  0  0  0  0  0  0  0  0999 V2000
    5.3111   -1.1031    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    0.0174    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    1.1764    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530   -0.1189    0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    0.9303   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    0.7483   -2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850    1.2659    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    0.4833    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -0.8534   -0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.9832    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    1.1319    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506   -0.1130   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8301   -0.6165   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.0660    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -1.8646   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -1.4993    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -0.7203    2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -1.8541    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    1.8254   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    1.3287   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.3314   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    1.1297   -2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    2.2643    0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -1.5965   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -1.3043   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -0.8033   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    1.9829    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.3373    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    1.9313   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    1.5312    0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -0.6355   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    1.0935    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    0.1944    1.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154   -0.4857    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734   -1.6431   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -2.6435   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2181   -2.2351   -0.4029 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
  5  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,8-Dimethyl-3,7-nonadien-2-ol acetic acid	Generator
(+/-)-trans- and cis-4,8-dimethyl-3,7-nonadien-2-yl acetic acid	Generator

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Weight

210.317

Monoisotopic Molecular Weight

210.161979948

IUPAC Name

4,8-dimethylnona-3,7-dien-2-yl acetate

Traditional Name

4,8-dimethylnona-3,7-dien-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(OC(C)=O)C=C(C)CCC=C(C)C

InChI Identifier

InChI=1S/C13H22O2/c1-10(2)7-6-8-11(3)9-12(4)15-13(5)14/h7,9,12H,6,8H2,1-5H3

InChI Key

AZPPBYINNXLPQZ-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Exogenous (HMDB: HMDB0303224)

Process

Not Available

Role

Not Available

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
logP	4.41	ALOGPS
logP	3.36	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.75 m³·mol⁻¹	ChemAxon
Polarizability	25.21 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
AllCCS	[M+H]+	153.779	32859911
AllCCS	[M+H-H2O]+	150.148	32859911
AllCCS	[M+Na]+	158.126	32859911
AllCCS	[M+NH4]+	157.154	32859911
AllCCS	[M-H]-	154.266	32859911
AllCCS	[M+Na-2H]-	155.462	32859911
AllCCS	[M+HCOO]-	156.879	32859911
DeepCCS	[M+H]+	153.939	30932474
DeepCCS	[M-H]-	151.582	30932474
DeepCCS	[M-2H]-	185.645	30932474
DeepCCS	[M+Na]+	160.532	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 10V, Positive-QTOF	splash10-03di-1940000000-5bca89106440b6f72d7e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 20V, Positive-QTOF	splash10-0uxr-5900000000-f22e2be3b90fe2b354fa	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 40V, Positive-QTOF	splash10-066r-9300000000-cd52b2c249f9f8ec4c3b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 10V, Negative-QTOF	splash10-0a4i-3980000000-72a2e6aaf0598d0c75f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 20V, Negative-QTOF	splash10-0aor-7920000000-6277aa7d176fc526817b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 40V, Negative-QTOF	splash10-0a4i-9700000000-56353c3df8c34fc1ac38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 10V, Positive-QTOF	splash10-0f7k-9700000000-7b382432f40ffd89b8b9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 20V, Positive-QTOF	splash10-00lu-9200000000-9bbd5534c82bcaa89220	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 40V, Positive-QTOF	splash10-00kf-9100000000-909327da73bbf92f658d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 10V, Negative-QTOF	splash10-0a4i-9220000000-b66d9d43e3c177491920	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 20V, Negative-QTOF	splash10-05fs-2910000000-9adedaa2369507d48af3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate 40V, Negative-QTOF	splash10-0a4i-9100000000-f9e9360bc06a5ffb72d6	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB009325

KNApSAcK ID

Not Available

Chemspider ID

23353596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

549546

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for (+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate (HMDB0303224)

MOL for HMDB0303224 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

3D MOL for HMDB0303224 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

3D SDF for HMDB0303224 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

3D-SDF for HMDB0303224 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

PDB for HMDB0303224 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

3D PDB for HMDB0303224 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

SMILES for HMDB0303224 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

INCHI for HMDB0303224 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

Structure for HMDB0303224 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

3D Structure for HMDB0303224 ((+/-)-trans- and cis-4,8-Dimethyl-3,7-nonadien-2-yl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra