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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:15:43 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038914

Secondary Accession Numbers

HMDB38914

Metabolite Identification

Common Name

4,6-Decadiyn-1-ol isovalerate

Description

4,6-Decadiyn-1-ol isovalerate 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 4,6-Decadiyn-1-ol isovalerate.

Structure

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

HMDB0038914
     RDKit          3D
4,6-Decadiyn-1-ol isovalerate
 39 38  0  0  0  0  0  0  0  0999 V2000
    8.2412   -0.5699    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -0.2159    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -1.0835   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -0.6918   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -0.3637   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    0.0294   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.3753   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    0.8153   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.3763    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    1.8502    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    0.7956   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.3704    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.5581    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -1.4040    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -0.7611   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177    0.0019    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.1243   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3637   -1.3759    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    0.2949    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423   -0.9544   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307    0.8579    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -0.4386    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -0.8851   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -2.1380   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    1.5944   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -0.0572   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    2.2127    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.5565    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    2.6777   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    2.2893    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -2.0030   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -2.1066    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -1.5566   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    0.2607    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    0.9638    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -0.5386    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.2350   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170    1.1636   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115    0.0677   -2.2391 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  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END


  Mrv0541 05061310442D          

 17 16  0  0  0  0            999 V2000
   -6.6513    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2224    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.6039    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
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -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
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  3  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038914

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC#CC#CCCCOC(=O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3

> <INCHI_KEY>
NVMLEKVHEUTCIU-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.288568697550403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
deca-4,6-diyn-1-yl 3-methylbutanoate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.5153962839999995

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035642682206957

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
71.3917

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deca-4,6-diyn-1-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038914
     RDKit          3D
4,6-Decadiyn-1-ol isovalerate
 39 38  0  0  0  0  0  0  0  0999 V2000
    8.2412   -0.5699    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -0.2159    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -1.0835   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -0.6918   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -0.3637   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    0.0294   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.3753   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    0.8153   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.3763    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    1.8502    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    0.7956   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.3704    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.5581    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -1.4040    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -0.7611   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177    0.0019    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.1243   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3637   -1.3759    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    0.2949    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423   -0.9544   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307    0.8579    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -0.4386    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -0.8851   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -2.1380   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    1.5944   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -0.0572   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    2.2127    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.5565    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    2.6777   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    2.2893    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -2.0030   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -2.1066    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -1.5566   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    0.2607    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    0.9638    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -0.5386    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.2350   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170    1.1636   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115    0.0677   -2.2391 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  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END

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     -12.416   1.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.922  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.082   0.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.748   1.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.415   0.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.081  -0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.747  -1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4    1    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   12                                                       
CONECT   12   11   17                                                       
CONECT   13   14   15                                                       
CONECT   14    2    3   13                                                  
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0038914
HETATM    1  C1  UNL     1       8.241  -0.570   0.632  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.792  -0.216   0.415  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.257  -1.083  -0.708  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.836  -0.692  -0.873  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.680  -0.364  -0.987  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.325   0.029  -1.097  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.170   0.375  -1.170  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.242   0.815  -1.238  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.631   1.376   0.126  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.054   1.850   0.149  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.919   0.796  -0.144  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.086  -0.370   0.548  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.403  -0.558   1.577  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.070  -1.404   0.083  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.350  -0.761  -0.384  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.918   0.002   0.803  1.00  0.00           C  
HETATM   17  C15 UNL     1      -5.126   0.124  -1.573  1.00  0.00           C  
HETATM   18  H1  UNL     1       8.364  -1.376   1.413  1.00  0.00           H  
HETATM   19  H2  UNL     1       8.826   0.295   1.028  1.00  0.00           H  
HETATM   20  H3  UNL     1       8.742  -0.954  -0.279  1.00  0.00           H  
HETATM   21  H4  UNL     1       6.631   0.858   0.203  1.00  0.00           H  
HETATM   22  H5  UNL     1       6.212  -0.439   1.357  1.00  0.00           H  
HETATM   23  H6  UNL     1       6.853  -0.885  -1.602  1.00  0.00           H  
HETATM   24  H7  UNL     1       6.356  -2.138  -0.436  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.395   1.594  -1.994  1.00  0.00           H  
HETATM   26  H9  UNL     1      -0.849  -0.057  -1.501  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.086   2.213   0.378  1.00  0.00           H  
HETATM   28  H11 UNL     1      -0.525   0.556   0.858  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.235   2.678  -0.586  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.226   2.289   1.159  1.00  0.00           H  
HETATM   31  H14 UNL     1      -3.640  -2.003  -0.747  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.267  -2.107   0.915  1.00  0.00           H  
HETATM   33  H16 UNL     1      -6.062  -1.557  -0.652  1.00  0.00           H  
HETATM   34  H17 UNL     1      -6.967   0.261   0.625  1.00  0.00           H  
HETATM   35  H18 UNL     1      -5.352   0.964   0.883  1.00  0.00           H  
HETATM   36  H19 UNL     1      -5.762  -0.539   1.744  1.00  0.00           H  
HETATM   37  H20 UNL     1      -4.264  -0.235  -2.151  1.00  0.00           H  
HETATM   38  H21 UNL     1      -5.017   1.164  -1.200  1.00  0.00           H  
HETATM   39  H22 UNL     1      -6.012   0.068  -2.239  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   31   32
CONECT   15   16   17   33
CONECT   16   34   35   36
CONECT   17   37   38   39
END

HMDB0038914
     RDKit          3D
4,6-Decadiyn-1-ol isovalerate
 39 38  0  0  0  0  0  0  0  0999 V2000
    8.2412   -0.5699    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -0.2159    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572   -1.0835   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360   -0.6918   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -0.3637   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    0.0294   -1.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1705    0.3753   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    0.8153   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308    1.3763    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543    1.8502    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    0.7956   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.3704    0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4027   -0.5581    1.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -1.4040    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3498   -0.7611   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177    0.0019    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261    0.1243   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3637   -1.3759    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8261    0.2949    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7423   -0.9544   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6307    0.8579    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2119   -0.4386    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -0.8851   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   -2.1380   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953    1.5944   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -0.0572   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    2.2127    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    0.5565    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    2.6777   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    2.2893    1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -2.0030   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -2.1066    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0621   -1.5566   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673    0.2607    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    0.9638    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -0.5386    1.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -0.2350   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170    1.1636   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0115    0.0677   -2.2391 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  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,6-Decadiyn-1-ol isovaleric acid	Generator

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Weight

234.334

Monoisotopic Molecular Weight

234.161979948

IUPAC Name

deca-4,6-diyn-1-yl 3-methylbutanoate

Traditional Name

deca-4,6-diyn-1-yl 3-methylbutanoate

CAS Registry Number

29314-16-7

SMILES

CCCC#CC#CCCCOC(=O)CC(C)C

InChI Identifier

InChI=1S/C15H22O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h14H,4-5,10-13H2,1-3H3

InChI Key

NVMLEKVHEUTCIU-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
Fatty acid 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0038914)
Cell membrane (HMDB: HMDB0038914)

Biofluid or Excreta

Urine (HMDB: HMDB0038914)

Cellular substructure

Extracellular (HMDB: HMDB0038914)
Membrane (HMDB: HMDB0038914)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038914)

Source

Endogenous

Endogenous (HMDB: HMDB0038914)

Plant

Plant (HMDB: HMDB0038914)

Animal

Animal (HMDB: HMDB0038914)

Exogenous

Food

Food (HMDB: HMDB0038914)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038914)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038914)

Cellular process

Cell signaling (HMDB: HMDB0038914)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038914)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038914)

Nutrient

Nutrient (HMDB: HMDB0038914)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038914)

Emulsifier (HMDB: HMDB0038914)

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	0.87 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0093 g/L	ALOGPS
logP	4.69	ALOGPS
logP	4.52	ChemAxon
logS	-4.4	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	10	ChemAxon
Refractivity	71.39 m³·mol⁻¹	ChemAxon
Polarizability	29.29 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]+	161.272	31661259
DarkChem	[M-H]-	159.315	31661259
DeepCCS	[M+H]+	157.443	30932474
DeepCCS	[M-H]-	155.085	30932474
DeepCCS	[M-2H]-	189.769	30932474
DeepCCS	[M+Na]+	164.576	30932474
AllCCS	[M+H]+	161.1	32859911
AllCCS	[M+H-H2O]+	157.7	32859911
AllCCS	[M+NH4]+	164.2	32859911
AllCCS	[M+Na]+	165.1	32859911
AllCCS	[M-H]-	162.5	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	164.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,6-Decadiyn-1-ol isovalerate	CCCC#CC#CCCCOC(=O)CC(C)C	2557.9	Standard polar	33892256
4,6-Decadiyn-1-ol isovalerate	CCCC#CC#CCCCOC(=O)CC(C)C	1890.6	Standard non polar	33892256
4,6-Decadiyn-1-ol isovalerate	CCCC#CC#CCCCOC(=O)CC(C)C	1787.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Decadiyn-1-ol isovalerate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-9700000000-2d8dce41f6d9642c4907	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 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 - 4,6-Decadiyn-1-ol isovalerate 10V, Positive-QTOF	splash10-000i-5590000000-25816a654b3d71abae7a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 20V, Positive-QTOF	splash10-0540-9500000000-86b2c55435c827f69f32	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 40V, Positive-QTOF	splash10-0a4l-9100000000-eaaa53e62b7eaa695e3c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 10V, Negative-QTOF	splash10-001i-8590000000-f8cf57f394f77d916375	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 20V, Negative-QTOF	splash10-0f89-9810000000-7a7a91e9382834975a56	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 40V, Negative-QTOF	splash10-0kai-9300000000-5b41707a619906d6aa75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 10V, Negative-QTOF	splash10-001i-1790000000-78ad0549d75ca037e582	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 20V, Negative-QTOF	splash10-0ue9-5920000000-3a54a9e8da9eb4a1e993	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 40V, Negative-QTOF	splash10-001i-9200000000-b6d3967e8fa73f54e533	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 10V, Positive-QTOF	splash10-0019-9500000000-47d693263996b46d4762	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 20V, Positive-QTOF	splash10-002o-9200000000-9ed216b718e26bf73f18	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,6-Decadiyn-1-ol isovalerate 40V, Positive-QTOF	splash10-004u-9000000000-49b3912829e128b6402e	2021-09-24	Wishart 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

FDB018378

KNApSAcK ID

C00054210

Chemspider ID

460832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

528753

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1872641

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4,6-Decadiyn-1-ol isovalerate (HMDB0038914)

MOL for HMDB0038914 (4,6-Decadiyn-1-ol isovalerate)

3D MOL for HMDB0038914 (4,6-Decadiyn-1-ol isovalerate)

3D SDF for HMDB0038914 (4,6-Decadiyn-1-ol isovalerate)

3D-SDF for HMDB0038914 (4,6-Decadiyn-1-ol isovalerate)

PDB for HMDB0038914 (4,6-Decadiyn-1-ol isovalerate)

3D PDB for HMDB0038914 (4,6-Decadiyn-1-ol isovalerate)

SMILES for HMDB0038914 (4,6-Decadiyn-1-ol isovalerate)

INCHI for HMDB0038914 (4,6-Decadiyn-1-ol isovalerate)

Structure for HMDB0038914 (4,6-Decadiyn-1-ol isovalerate)

3D Structure for HMDB0038914 (4,6-Decadiyn-1-ol isovalerate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra