Hmdb loader

Showing metabocard for cis-4-Decenyl acetate (HMDB0032214)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:32 UTC
Update Date2023-02-21 17:21:45 UTC
HMDB IDHMDB0032214
Secondary Accession Numbers
  • HMDB32214
Metabolite Identification
Common Namecis-4-Decenyl acetate
Descriptioncis-4-Decenyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on cis-4-Decenyl acetate.
Structure
Data?1677000105
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032214 (cis-4-Decenyl acetate)


  Mrv0541 05061306242D          

 14 13  0  0  0  0            999 V2000
   -0.2211    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    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
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032214 (cis-4-Decenyl acetate)

HMDB0032214
     RDKit          3D
cis-4-Decenyl acetate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.7284   -0.5185    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    0.4857    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001    0.1466   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    1.0844    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    0.6952   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -0.6833   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -1.0393   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -0.0840   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -0.1683    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    0.8608    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643    0.6337    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -0.5236    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233   -0.6042   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -1.4113    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7241   -0.0941    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5592   -1.4352    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -0.8567   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393    1.4878    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    0.4799    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    0.2113   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -0.8959    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    2.1316   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    0.9643    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    0.7610   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.4653   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.4753   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -2.1258   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    0.9445   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.3158   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0481    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.1880    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    1.8697    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    0.8756    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -1.4889   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -0.5896   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108    0.3521   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END
Download

3D SDF for HMDB0032214 (cis-4-Decenyl acetate)


  Mrv0541 05061306242D          

 14 13  0  0  0  0            999 V2000
   -0.2211    2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    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
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032214

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/CCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h7-8H,3-6,9-11H2,1-2H3/b8-7-

> <INCHI_KEY>
OVBJYGLPPVUWAV-FPLPWBNLSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.61271625565759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-dec-4-en-1-yl acetate

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
3.551937689666666

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993834089938638

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.00900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-decenyl acetate (Z)

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032214 (cis-4-Decenyl acetate)

HMDB0032214
     RDKit          3D
cis-4-Decenyl acetate
 36 35  0  0  0  0  0  0  0  0999 V2000
   -5.7284   -0.5185    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    0.4857    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001    0.1466   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3472    1.0844    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2803    0.6952   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -0.6833   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -1.0393   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435   -0.0840   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -0.1683    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    0.8608    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643    0.6337    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -0.5236    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233   -0.6042   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -1.4113    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7241   -0.0941    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5592   -1.4352    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -0.8567   -0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393    1.4878    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523    0.4799    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9281    0.2113   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1874   -0.8959    0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    2.1316   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255    0.9643    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245    0.7610   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.4653   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5629   -1.4753   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -2.1258   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    0.9445   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.3158   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0481    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353   -1.1880    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    1.8697    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7018    0.8756    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6673   -1.4889   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -0.5896   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108    0.3521   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
M  END
Download

PDB for HMDB0032214 (cis-4-Decenyl acetate)

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      -0.413   5.033   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746   4.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746   2.723   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080   1.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   0.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.414  -0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   12                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   14                                                       
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0032214 (cis-4-Decenyl acetate)

COMPND    HMDB0032214
HETATM    1  C1  UNL     1      -5.728  -0.519   0.750  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.620   0.486   0.977  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.500   0.147  -0.010  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.347   1.084   0.130  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.280   0.695  -0.891  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.783  -0.683  -0.689  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.452  -1.039  -0.418  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.544  -0.084  -0.273  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.184  -0.168   1.121  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.291   0.861   1.144  1.00  0.00           C  
HETATM   11  O1  UNL     1       4.264   0.634   0.173  1.00  0.00           O  
HETATM   12  C11 UNL     1       5.027  -0.524   0.103  1.00  0.00           C  
HETATM   13  C12 UNL     1       6.023  -0.604  -0.999  1.00  0.00           C  
HETATM   14  O2  UNL     1       4.841  -1.411   0.945  1.00  0.00           O  
HETATM   15  H1  UNL     1      -6.724  -0.094   0.984  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.559  -1.435   1.384  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.683  -0.857  -0.305  1.00  0.00           H  
HETATM   18  H4  UNL     1      -5.039   1.488   0.712  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.252   0.480   2.019  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.928   0.211  -1.013  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.187  -0.896   0.208  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.609   2.132  -0.018  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.926   0.964   1.153  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.824   0.761  -1.900  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.509   1.465  -0.962  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.563  -1.475  -0.791  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.626  -2.126  -0.303  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.197   0.945  -0.358  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.355  -0.316  -1.011  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.429   0.048   1.899  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.535  -1.188   1.253  1.00  0.00           H  
HETATM   32  H18 UNL     1       2.863   1.870   0.970  1.00  0.00           H  
HETATM   33  H19 UNL     1       3.702   0.876   2.187  1.00  0.00           H  
HETATM   34  H20 UNL     1       6.667  -1.489  -0.879  1.00  0.00           H  
HETATM   35  H21 UNL     1       5.453  -0.590  -1.949  1.00  0.00           H  
HETATM   36  H22 UNL     1       6.611   0.352  -0.978  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   34   35   36
END
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SMILES for HMDB0032214 (cis-4-Decenyl acetate)

CCCCC\C=C/CCCOC(C)=O
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INCHI for HMDB0032214 (cis-4-Decenyl acetate)

InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h7-8H,3-6,9-11H2,1-2H3/b8-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
cis-4-Decenyl acetic acidGenerator
(Z)-4-Decen-1-yl, acetateHMDB
2-(1,3-Dithiolan-2-ylidene)-3,3,3-trifluoropropanenitrileHMDB
2-[1,3]Dithiolan-2-ylidene-3,3,3-trifluoro-propionitrileHMDB
4-Decenyl acetate (Z)HMDB
4Z-Decenyl acetic acidGenerator
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name(4Z)-dec-4-en-1-yl acetate
Traditional Name4-decenyl acetate (Z)
CAS Registry Number67452-27-1
SMILES
CCCCC\C=C/CCCOC(C)=O
InChI Identifier
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h7-8H,3-6,9-11H2,1-2H3/b8-7-
InChI KeyOVBJYGLPPVUWAV-FPLPWBNLSA-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
  • 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 effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0073 g/LALOGPS
logP4.85ALOGPS
logP3.55ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.01 m³·mol⁻¹ChemAxon
Polarizability24.61 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]+153.1731661259
DarkChem[M-H]-149.08231661259
DeepCCS[M+H]+154.88130932474
DeepCCS[M-H]-150.86130932474
DeepCCS[M-2H]-188.4330932474
DeepCCS[M+Na]+164.04530932474
AllCCS[M+H]+151.632859911
AllCCS[M+H-H2O]+147.932859911
AllCCS[M+NH4]+155.032859911
AllCCS[M+Na]+155.932859911
AllCCS[M-H]-153.832859911
AllCCS[M+Na-2H]-155.332859911
AllCCS[M+HCOO]-157.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-4-Decenyl acetateCCCCC\C=C/CCCOC(C)=O1718.9Standard polar33892256
cis-4-Decenyl acetateCCCCC\C=C/CCCOC(C)=O1369.2Standard non polar33892256
cis-4-Decenyl acetateCCCCC\C=C/CCCOC(C)=O1431.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis-4-Decenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9400000000-95929bcc05c4462fba712017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-4-Decenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 10V, Positive-QTOFsplash10-0002-0900000000-a9e715c9ad00b7f850252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 20V, Positive-QTOFsplash10-000i-6900000000-d774e1f0895a0f5baf372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 40V, Positive-QTOFsplash10-0006-9100000000-e2f0dbc32dfa436026162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 10V, Negative-QTOFsplash10-0002-3900000000-36209ec56c420a70e90f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-ac8d92ebdcbba4588b4d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-2d18cccb0c9b2321fd882017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 10V, Negative-QTOFsplash10-0a4i-9200000000-4fc511bd17be6e84c1f82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-995316cfd01233c462442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 10V, Positive-QTOFsplash10-00lv-9200000000-383f2dfc6fb152c2eca52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 20V, Positive-QTOFsplash10-014i-9000000000-633136db811d1827f34a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 40V, Positive-QTOFsplash10-05mo-9000000000-05a3b480e2c2ec3bda842021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009271
KNApSAcK IDNot Available
Chemspider ID4509660
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352830
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.