Showing metabocard for Propyl octanoate (MMDBc0033408)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:47:19 UTC
Update Date2022-08-31 22:35:52 UTC
Metabolite IDMMDBc0033408
Metabolite Identification
Common NamePropyl octanoate
DescriptionPropyl octanoate, also known as octanoic acid propyl ester or propyl caprylate, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Propyl octanoate is practically insoluble in water. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Propyl octanoate is practically insoluble in water. Propyl octanoate is a volatile propyl ester found in wine and produced during fermentation by yeast. Propyl esters are formed by the reaction of propanol with a fatty acid. Propyl esters are far less common than ethyl esters that are produced from ethanol. Propyl octanoate is found in coconut oil or produced from coconut oil and has a strong, pleasant aroma of coconut. It is also found in other foods or fruits such as apricots and ceriman fruit (Monstera deliciosa). Propyl octanoate is a potential biomarker for the consumption of these food products. The synthetic form of this compound is used as a flavoring agent and a scent agent in foods, perfumes, cosmetics and shampoos.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560bdf8c00a0>

69351
  Mrv1652305271900272D          

 13 12  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
    7.3659    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
    8.0804    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
    8.7949    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
    9.5094    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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560bdf8c00a0>

HMDB0059831
     RDKit          3D
Propyl octanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8047    1.2807   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    1.3280    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    0.1764   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.0729    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -1.1558   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.4613    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.3611   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.6923   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.1061    1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -0.5717   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -0.8724   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -0.0408    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    1.4338    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925    1.9229    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203    0.1965    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176    1.5183   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    1.0948    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    2.2986    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    0.4167   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -0.7788    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.9806    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -0.1521    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.0625   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -2.0226   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -2.3857   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.6702    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.5582    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -0.1904   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -1.9317   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -0.7150   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.2056    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.3605    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    1.8365    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    1.4716   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    2.0403    0.7294 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000560bdf8c00a0>

69351
  Mrv1652305271900272D          

 13 12  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
    7.3659    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
    8.0804    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
    8.7949    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
    9.5094    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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033408

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCC(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3

> <INCHI_KEY>
IDHBLVYDNJDWNO-UHFFFAOYSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.56590562980543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl octanoate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.725257863333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032707675067239

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.3173

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoic acid, propyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x0000560bdf8c00a0>

HMDB0059831
     RDKit          3D
Propyl octanoate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8047    1.2807   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    1.3280    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6488    0.1764   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    0.0729    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -1.1558   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -1.4613    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155   -0.3611   -0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.6923   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.1061    1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -0.5717   -0.9164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4966   -0.8724   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -0.0408    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    1.4338    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4925    1.9229    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1203    0.1965    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8176    1.5183   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738    1.0948    1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256    2.2986    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    0.4167   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382   -0.7788    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.9806    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -0.1521    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -1.0625   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -2.0226   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -2.3857   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.6702    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    0.5582    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -0.1904   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517   -1.9317   -0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353   -0.7150   -1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6798   -0.2056    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1828   -0.3605    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678    1.8365    0.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9326    1.4716   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    2.0403    0.7294 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

PDB for #<Metabolite:0x0000560bdf8c00a0>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 69351                                             
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      13.750   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.416   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.083   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.082   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.417   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.748   1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.751   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.748   0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   1.155   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
CONECT    1   10   11                                                       
CONECT    2   10                                                            
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                                                            
CONECT   10    1    2    8                                                  
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for #<Metabolite:0x0000560bdf8c00a0>

COMPND    HMDB0059831
HETATM    1  C1  UNL     1      -5.805   1.281  -0.025  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.373   1.328   0.524  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.649   0.176  -0.096  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.196   0.073   0.359  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.642  -1.156  -0.332  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.223  -1.461   0.001  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.716  -0.361  -0.448  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.120  -0.692  -0.075  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.289  -1.106   1.085  1.00  0.00           O  
HETATM   10  O2  UNL     1       3.186  -0.572  -0.916  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.497  -0.872  -0.593  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.110  -0.041   0.507  1.00  0.00           C  
HETATM   13  C11 UNL     1       5.140   1.434   0.136  1.00  0.00           C  
HETATM   14  H1  UNL     1      -6.492   1.923   0.532  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.120   0.197   0.076  1.00  0.00           H  
HETATM   16  H3  UNL     1      -5.818   1.518  -1.095  1.00  0.00           H  
HETATM   17  H4  UNL     1      -4.474   1.095   1.604  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.926   2.299   0.327  1.00  0.00           H  
HETATM   19  H6  UNL     1      -3.564   0.417  -1.202  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.138  -0.779   0.078  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.621   0.981   0.140  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.198  -0.152   1.448  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.775  -1.062  -1.440  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.290  -2.023  -0.032  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.078  -2.386  -0.561  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.127  -1.670   1.085  1.00  0.00           H  
HETATM   27  H14 UNL     1       0.429   0.558   0.103  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.666  -0.190  -1.520  1.00  0.00           H  
HETATM   29  H16 UNL     1       4.652  -1.932  -0.299  1.00  0.00           H  
HETATM   30  H17 UNL     1       5.135  -0.715  -1.496  1.00  0.00           H  
HETATM   31  H18 UNL     1       4.680  -0.206   1.503  1.00  0.00           H  
HETATM   32  H19 UNL     1       6.183  -0.361   0.565  1.00  0.00           H  
HETATM   33  H20 UNL     1       6.168   1.837   0.279  1.00  0.00           H  
HETATM   34  H21 UNL     1       4.933   1.472  -0.951  1.00  0.00           H  
HETATM   35  H22 UNL     1       4.450   2.040   0.729  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   33   34   35
END
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SMILES for #<Metabolite:0x0000560bdf8c00a0>

CCCCCCCC(=O)OCCC
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INCHI for #<Metabolite:0x0000560bdf8c00a0>

InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3
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Synonyms
ValueSource
Octanoic acid propyl esterChEBI
Propyl caprylateChEBI
Octanoate propyl esterGenerator
Propyl caprylic acidGenerator
Propyl octanoic acidGenerator
Molecular FormulaC11H22O2
Average Mass186.2912
Monoisotopic Mass186.161979948
IUPAC Namepropyl octanoate
Traditional Nameoctanoic acid, propyl ester
CAS Registry Number624-13-5
SMILES
CCCCCCCC(=O)OCCC
InChI Identifier
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3
InChI KeyIDHBLVYDNJDWNO-UHFFFAOYSA-N