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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:35:43 UTC

Update Date

2022-03-07 03:17:38 UTC

HMDB ID

HMDB0059900

Secondary Accession Numbers

HMDB59900

Metabolite Identification

Common Name

Propyl decanoate

Description

Propyl decanoate, also known as propyl caprate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propyl decanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0059900
     RDKit          3D
Propyl decanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    5.3183    1.0646   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    1.0407    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.2739    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -0.3866   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -1.6777   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -1.7702    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.6453    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.6511    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    0.5081    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    0.5257   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -0.3456   -1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    1.4727   -0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720    1.5023   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453    0.2742   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169    0.0491    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    0.0257   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.6586   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254    1.5599   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    1.1366    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    1.9063    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   -0.2381    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -1.0895    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -0.2942   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.5033   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -2.5599   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -1.8393   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.7837    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -2.7143    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -0.8120    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.3370    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.5841    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -0.5137   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.2943    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.4757    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    2.3574   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    1.7684   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450    0.3473   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287   -0.6045   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1758   -0.2371    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -0.7615    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    0.9745    0.9277 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

121739
  Mrv1652305271900272D          

 15 14  0  0  0  0            999 V2000
    3.7935    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059900

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3

> <INCHI_KEY>
OVFMRFMJVFDSAA-UHFFFAOYSA-N

> <FORMULA>
C13H26O2

> <MOLECULAR_WEIGHT>
214.3443

> <EXACT_MASS>
214.193280076

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.7942316887813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl decanoate

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
4.614395193333333

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032707675067303

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.5193

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059900
     RDKit          3D
Propyl decanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    5.3183    1.0646   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    1.0407    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.2739    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -0.3866   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -1.6777   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -1.7702    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.6453    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.6511    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    0.5081    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    0.5257   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -0.3456   -1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    1.4727   -0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720    1.5023   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453    0.2742   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169    0.0491    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    0.0257   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.6586   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254    1.5599   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    1.1366    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    1.9063    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   -0.2381    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -1.0895    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -0.2942   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.5033   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -2.5599   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -1.8393   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.7837    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -2.7143    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -0.8120    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.3370    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.5841    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -0.5137   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.2943    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.4757    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    2.3574   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    1.7684   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450    0.3473   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287   -0.6045   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1758   -0.2371    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -0.7615    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    0.9745    0.9277 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 121739                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  O   UNK     0       7.081   1.155   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.415  -1.155   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.083   1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.750   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.417   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.416   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.751   1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.085   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.748   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.418   1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.748   0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
CONECT    1   12   13                                                       
CONECT    2   12                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9                                                            
CONECT   12    1    2   10                                                  
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0059900
HETATM    1  C1  UNL     1       5.318   1.065  -1.315  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.785   1.041   0.093  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.024  -0.274   0.294  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.881  -0.387  -0.674  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.158  -1.678  -0.473  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.614  -1.770   0.915  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.678  -0.645   1.201  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.484  -0.651   0.249  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.400   0.508   0.611  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.578   0.526  -0.330  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.657  -0.346  -1.227  1.00  0.00           O  
HETATM   12  O2  UNL     1      -3.569   1.473  -0.232  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.672   1.502  -1.096  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.545   0.274  -1.040  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.117   0.049   0.336  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.373   0.026  -1.693  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.624   1.659  -1.959  1.00  0.00           H  
HETATM   18  H3  UNL     1       6.325   1.560  -1.327  1.00  0.00           H  
HETATM   19  H4  UNL     1       5.561   1.137   0.856  1.00  0.00           H  
HETATM   20  H5  UNL     1       4.086   1.906   0.216  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.691  -0.238   1.355  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.750  -1.089   0.192  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.296  -0.294  -1.708  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.234   0.503  -0.558  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.865  -2.560  -0.615  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.324  -1.839  -1.197  1.00  0.00           H  
HETATM   27  H12 UNL     1       2.459  -1.784   1.657  1.00  0.00           H  
HETATM   28  H13 UNL     1       1.024  -2.714   1.064  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.315  -0.812   2.265  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.209   0.337   1.163  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.066  -1.584   0.283  1.00  0.00           H  
HETATM   32  H17 UNL     1      -0.097  -0.514  -0.796  1.00  0.00           H  
HETATM   33  H18 UNL     1      -1.821   0.294   1.615  1.00  0.00           H  
HETATM   34  H19 UNL     1      -0.906   1.476   0.552  1.00  0.00           H  
HETATM   35  H20 UNL     1      -5.322   2.357  -0.742  1.00  0.00           H  
HETATM   36  H21 UNL     1      -4.394   1.768  -2.139  1.00  0.00           H  
HETATM   37  H22 UNL     1      -6.345   0.347  -1.812  1.00  0.00           H  
HETATM   38  H23 UNL     1      -4.929  -0.605  -1.298  1.00  0.00           H  
HETATM   39  H24 UNL     1      -7.176  -0.237   0.278  1.00  0.00           H  
HETATM   40  H25 UNL     1      -5.569  -0.762   0.858  1.00  0.00           H  
HETATM   41  H26 UNL     1      -5.949   0.975   0.928  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   39   40   41
END

HMDB0059900
     RDKit          3D
Propyl decanoate
 41 40  0  0  0  0  0  0  0  0999 V2000
    5.3183    1.0646   -1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850    1.0407    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -0.2739    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -0.3866   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -1.6777   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -1.7702    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -0.6453    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844   -0.6511    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4003    0.5081    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779    0.5257   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -0.3456   -1.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    1.4727   -0.2322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720    1.5023   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453    0.2742   -1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1169    0.0491    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3733    0.0257   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.6586   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254    1.5599   -1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5613    1.1366    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    1.9063    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910   -0.2381    1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -1.0895    0.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -0.2942   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    0.5033   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -2.5599   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -1.8393   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -1.7837    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -2.7143    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -0.8120    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.3370    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661   -1.5841    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -0.5137   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.2943    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.4757    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216    2.3574   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    1.7684   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450    0.3473   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287   -0.6045   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1758   -0.2371    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690   -0.7615    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9488    0.9745    0.9277 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Decanoic acid propyl ester	ChEBI
N-Propyl decanoate	ChEBI
Propyl caprate	ChEBI
Decanoate propyl ester	Generator
N-Propyl decanoic acid	Generator
Propyl capric acid	Generator
Propyl decanoic acid	Generator

Chemical Formula

C₁₃H₂₆O₂

Average Molecular Weight

214.3443

Monoisotopic Molecular Weight

214.193280076

IUPAC Name

propyl decanoate

Traditional Name

propyl decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OCCC

InChI Identifier

InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h3-12H2,1-2H3

InChI Key

OVFMRFMJVFDSAA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

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

fatty acid ester (CHEBI:86973 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059900)

Source

Exogenous

Exogenous (HMDB: HMDB0059900)

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
Water Solubility	0.0032 g/L	ALOGPS
logP	5.32	ALOGPS
logP	4.61	ChemAxon
logS	-4.8	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	11	ChemAxon
Refractivity	63.52 m³·mol⁻¹	ChemAxon
Polarizability	27.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	155.062	31661259
DarkChem	[M-H]-	153.468	31661259
DeepCCS	[M+H]+	154.945	30932474
DeepCCS	[M-H]-	150.947	30932474
DeepCCS	[M-2H]-	188.954	30932474
DeepCCS	[M+Na]+	164.618	30932474
AllCCS	[M+H]+	158.2	32859911
AllCCS	[M+H-H2O]+	154.7	32859911
AllCCS	[M+NH4]+	161.4	32859911
AllCCS	[M+Na]+	162.3	32859911
AllCCS	[M-H]-	159.3	32859911
AllCCS	[M+Na-2H]-	160.6	32859911
AllCCS	[M+HCOO]-	162.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propyl decanoate	CCCCCCCCCC(=O)OCCC	1731.8	Standard polar	33892256
Propyl decanoate	CCCCCCCCCC(=O)OCCC	1474.4	Standard non polar	33892256
Propyl decanoate	CCCCCCCCCC(=O)OCCC	1515.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Propyl decanoate EI-B (Non-derivatized)	splash10-01vo-9300000000-3ab83e541031f18e243f	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Propyl decanoate EI-B (Non-derivatized)	splash10-01vo-9300000000-3ab83e541031f18e243f	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl decanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-054p-9600000000-a0e51b05ee7094278b32	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl decanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyl decanoate 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 - Propyl decanoate 10V, Positive-QTOF	splash10-014i-1690000000-e0a8a15763314ef10788	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl decanoate 20V, Positive-QTOF	splash10-0cdl-6910000000-894faf3ea0200ce4d2f8	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl decanoate 40V, Positive-QTOF	splash10-0006-9100000000-fa4c4eda8e6d06c263e0	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl decanoate 10V, Negative-QTOF	splash10-0ik9-1890000000-70e128ce3070f4c73755	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl decanoate 20V, Negative-QTOF	splash10-0fk9-2910000000-75a08daf204d8e50ae97	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl decanoate 40V, Negative-QTOF	splash10-0kbf-9700000000-c2e8262099d385962186	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl decanoate 10V, Positive-QTOF	splash10-066r-9330000000-52b26f990cf8b3f78184	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl decanoate 20V, Positive-QTOF	splash10-0a4l-9100000000-66e0cdf64640c0aa74dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl decanoate 40V, Positive-QTOF	splash10-0006-9000000000-1d61aa2c7947495e5209	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl decanoate 10V, Negative-QTOF	splash10-0ik9-0890000000-965766baa8096edbbd42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl decanoate 20V, Negative-QTOF	splash10-0w29-0930000000-93f00cee5e7fa8d6628f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyl decanoate 40V, Negative-QTOF	splash10-0a4i-9700000000-ebdc34bf6eca92a2ba3a	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

108621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121739

PDB ID

Not Available

ChEBI ID

86973

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

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Propyl decanoate (HMDB0059900)

MOL for HMDB0059900 (Propyl decanoate)

3D MOL for HMDB0059900 (Propyl decanoate)

3D SDF for HMDB0059900 (Propyl decanoate)

3D-SDF for HMDB0059900 (Propyl decanoate)

PDB for HMDB0059900 (Propyl decanoate)

3D PDB for HMDB0059900 (Propyl decanoate)

SMILES for HMDB0059900 (Propyl decanoate)

INCHI for HMDB0059900 (Propyl decanoate)

Structure for HMDB0059900 (Propyl decanoate)

3D Structure for HMDB0059900 (Propyl decanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra