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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:16:37 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036220

Secondary Accession Numbers

HMDB36220

Metabolite Identification

Common Name

Octyl heptanoate

Description

Octyl heptanoate 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 Octyl heptanoate.

Structure

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

HMDB0036220
     RDKit          3D
Octyl heptanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.4277   -0.3023   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399   -1.5680   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573   -1.7057   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -0.7846   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.6518   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    1.5554   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    1.5251    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    0.3489    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    0.6671    1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    1.6551    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    2.3545   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.9727    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    0.9063    2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    0.2402    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.4921   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -1.1191   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -2.0260   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503   -0.5512   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2690    0.2566   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    0.2763    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571   -2.3997   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936   -1.8515   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692   -1.7645    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -2.7512   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -1.0108   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -1.1181    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    0.9685   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    0.8559    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6125   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    2.6287   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    2.4550    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    1.6808    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -0.5717    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    0.1481   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.8279    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    2.4515    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.3029    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    0.1147    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.9992    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -0.4539    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -1.3003    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.1467   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683   -0.2800   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -1.7335   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655   -1.5098   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -2.4423    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -2.8661   -1.0661 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
 15 16  1  0
 16 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
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

  Mrv0541 05061308572D          

 17 16  0  0  0  0            999 V2000
   -5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036220

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCOC(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-3-5-7-9-10-12-14-17-15(16)13-11-8-6-4-2/h3-14H2,1-2H3

> <INCHI_KEY>
XAZROQGRFWCMBU-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
32.21355072812072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octyl heptanoate

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.503532523333334

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874379772

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.72129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid octyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036220
     RDKit          3D
Octyl heptanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.4277   -0.3023   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399   -1.5680   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573   -1.7057   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -0.7846   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.6518   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    1.5554   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    1.5251    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    0.3489    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    0.6671    1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    1.6551    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    2.3545   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.9727    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    0.9063    2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    0.2402    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.4921   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -1.1191   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -2.0260   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503   -0.5512   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2690    0.2566   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    0.2763    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571   -2.3997   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936   -1.8515   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692   -1.7645    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -2.7512   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -1.0108   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -1.1181    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    0.9685   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    0.8559    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6125   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    2.6287   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    2.4550    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    1.6808    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -0.5717    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    0.1481   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.8279    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    2.4515    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.3029    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    0.1147    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.9992    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -0.4539    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -1.3003    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.1467   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683   -0.2800   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -1.7335   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655   -1.5098   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -2.4423    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -2.8661   -1.0661 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
 15 16  1  0
 16 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
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  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      -9.597   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.408   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.074   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.741   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.596   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.407   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.406   6.311   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.072   4.001   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   10                                                       
CONECT   10    9   12                                                       
CONECT   11    8   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   17                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0036220
HETATM    1  C1  UNL     1      -6.428  -0.302  -0.857  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.640  -1.568  -0.922  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.457  -1.706  -0.062  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.295  -0.785  -0.241  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.519   0.652  -0.059  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.386   1.555  -0.286  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.135   1.525   0.461  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.228   0.349   0.392  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.944   0.667   1.173  1.00  0.00           O  
HETATM   10  C9  UNL     1       1.849   1.655   0.898  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.633   2.354  -0.160  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.023   1.973   1.701  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.986   0.906   2.018  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.671   0.240   0.880  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.755  -0.492  -0.049  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.679  -1.119  -1.124  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.636  -2.026  -0.426  1.00  0.00           C  
HETATM   18  H1  UNL     1      -7.550  -0.551  -0.928  1.00  0.00           H  
HETATM   19  H2  UNL     1      -6.269   0.257  -1.811  1.00  0.00           H  
HETATM   20  H3  UNL     1      -6.327   0.276   0.059  1.00  0.00           H  
HETATM   21  H4  UNL     1      -6.357  -2.400  -0.615  1.00  0.00           H  
HETATM   22  H5  UNL     1      -5.394  -1.851  -1.986  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.769  -1.765   1.023  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.040  -2.751  -0.236  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.731  -1.011  -1.174  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.588  -1.118   0.602  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.321   0.969  -0.812  1.00  0.00           H  
HETATM   28  H11 UNL     1      -3.918   0.856   0.972  1.00  0.00           H  
HETATM   29  H12 UNL     1      -2.143   1.613  -1.427  1.00  0.00           H  
HETATM   30  H13 UNL     1      -2.823   2.629  -0.163  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.529   2.455   0.243  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.395   1.681   1.563  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.588  -0.572   0.869  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.132   0.148  -0.650  1.00  0.00           H  
HETATM   35  H18 UNL     1       3.573   2.828   1.191  1.00  0.00           H  
HETATM   36  H19 UNL     1       2.736   2.452   2.691  1.00  0.00           H  
HETATM   37  H20 UNL     1       4.825   1.303   2.687  1.00  0.00           H  
HETATM   38  H21 UNL     1       3.530   0.115   2.709  1.00  0.00           H  
HETATM   39  H22 UNL     1       5.236   0.999   0.249  1.00  0.00           H  
HETATM   40  H23 UNL     1       5.482  -0.454   1.224  1.00  0.00           H  
HETATM   41  H24 UNL     1       3.219  -1.300   0.513  1.00  0.00           H  
HETATM   42  H25 UNL     1       3.023   0.147  -0.536  1.00  0.00           H  
HETATM   43  H26 UNL     1       5.168  -0.280  -1.621  1.00  0.00           H  
HETATM   44  H27 UNL     1       4.035  -1.733  -1.787  1.00  0.00           H  
HETATM   45  H28 UNL     1       6.566  -1.510  -0.100  1.00  0.00           H  
HETATM   46  H29 UNL     1       5.147  -2.442   0.474  1.00  0.00           H  
HETATM   47  H30 UNL     1       5.981  -2.866  -1.066  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   45   46   47
END

HMDB0036220
     RDKit          3D
Octyl heptanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.4277   -0.3023   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6399   -1.5680   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4573   -1.7057   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -0.7846   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190    0.6518   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3860    1.5554   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    1.5251    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    0.3489    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    0.6671    1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    1.6551    0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    2.3545   -0.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0228    1.9727    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    0.9063    2.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    0.2402    0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553   -0.4921   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -1.1191   -1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -2.0260   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5503   -0.5512   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2690    0.2566   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266    0.2763    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571   -2.3997   -0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3936   -1.8515   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7692   -1.7645    1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -2.7512   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -1.0108   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5880   -1.1181    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206    0.9685   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9182    0.8559    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.6125   -1.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228    2.6287   -0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294    2.4550    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946    1.6808    1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -0.5717    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    0.1481   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729    2.8279    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    2.4515    2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.3029    2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    0.1147    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    0.9992    0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819   -0.4539    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -1.3003    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    0.1467   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683   -0.2800   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -1.7335   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655   -1.5098   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -2.4423    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -2.8661   -1.0661 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
 15 16  1  0
 16 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
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Octyl heptanoic acid	Generator
FEMA 2810	HMDB
Heptanoic acid, octyl ester	HMDB
Octyl enanthate	HMDB
Octyl heptoate	HMDB
Octyl heptylate	HMDB

Chemical Formula

C₁₅H₃₀O₂

Average Molecular Weight

242.3975

Monoisotopic Molecular Weight

242.224580204

IUPAC Name

octyl heptanoate

Traditional Name

heptanoic acid octyl ester

CAS Registry Number

5132-75-2

SMILES

CCCCCCCCOC(=O)CCCCCC

InChI Identifier

InChI=1S/C15H30O2/c1-3-5-7-9-10-12-14-17-15(16)13-11-8-6-4-2/h3-14H2,1-2H3

InChI Key

XAZROQGRFWCMBU-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

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036220)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036220)

Source

Endogenous

Endogenous (HMDB: HMDB0036220)

Animal

Animal (HMDB: HMDB0036220)

Exogenous

Food

Food (HMDB: HMDB0036220)

Exogenous (HMDB: HMDB0036220)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036220)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036220)

Lipid metabolism pathway (HMDB: HMDB0036220)

Cellular process

Cell signaling (HMDB: HMDB0036220)

Biochemical process

Lipid transport (HMDB: HMDB0036220)

Role

Biological role

Energy source (HMDB: HMDB0036220)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036220)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036220)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-21.5 °C	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	0.00051 g/L	ALOGPS
logP	6.1	ALOGPS
logP	5.5	ChemAxon
logS	-5.7	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	13	ChemAxon
Refractivity	72.72 m³·mol⁻¹	ChemAxon
Polarizability	32.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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]+	161.226	31661259
DarkChem	[M-H]-	159.632	31661259
DeepCCS	[M+H]+	165.164	30932474
DeepCCS	[M-H]-	162.291	30932474
DeepCCS	[M-2H]-	198.743	30932474
DeepCCS	[M+Na]+	174.407	30932474
AllCCS	[M+H]+	167.7	32859911
AllCCS	[M+H-H2O]+	164.7	32859911
AllCCS	[M+NH4]+	170.6	32859911
AllCCS	[M+Na]+	171.4	32859911
AllCCS	[M-H]-	166.7	32859911
AllCCS	[M+Na-2H]-	167.9	32859911
AllCCS	[M+HCOO]-	169.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octyl heptanoate	CCCCCCCCOC(=O)CCCCCC	1940.0	Standard polar	33892256
Octyl heptanoate	CCCCCCCCOC(=O)CCCCCC	1652.8	Standard non polar	33892256
Octyl heptanoate	CCCCCCCCOC(=O)CCCCCC	1700.4	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 - Octyl heptanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9810000000-47aebf7bdd67634bfc4a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl heptanoate 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 - Octyl heptanoate 10V, Positive-QTOF	splash10-01ox-1790000000-30fbf382cd92c67387d3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl heptanoate 20V, Positive-QTOF	splash10-03di-4910000000-71af6f8987de659708f7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl heptanoate 40V, Positive-QTOF	splash10-06r6-9200000000-3310b8a6a1c40892912d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl heptanoate 10V, Negative-QTOF	splash10-01ox-0970000000-51a84e20827bf728ee71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl heptanoate 20V, Negative-QTOF	splash10-01t9-1910000000-a4a825ebebee7a96038d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl heptanoate 40V, Negative-QTOF	splash10-03fu-9600000000-8d7c78394ebbd93424fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl heptanoate 10V, Positive-QTOF	splash10-01qc-7940000000-a6f2491cfaaf03ae53e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl heptanoate 20V, Positive-QTOF	splash10-08ni-9300000000-30885c4506a6d46e0ea4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl heptanoate 40V, Positive-QTOF	splash10-052f-9100000000-726885c0bcc4b9fe4af8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl heptanoate 10V, Negative-QTOF	splash10-01r6-0970000000-a97a48a201f8258d4049	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl heptanoate 20V, Negative-QTOF	splash10-01tc-0930000000-425e6c344716b782d5b3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl heptanoate 40V, Negative-QTOF	splash10-08fr-5900000000-e73c524769484ce51c12	2021-09-25	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

FDB015078

KNApSAcK ID

Not Available

Chemspider ID

454746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521326

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Octyl heptanoate (HMDB0036220)

MOL for HMDB0036220 (Octyl heptanoate)

3D MOL for HMDB0036220 (Octyl heptanoate)

3D SDF for HMDB0036220 (Octyl heptanoate)

3D-SDF for HMDB0036220 (Octyl heptanoate)

PDB for HMDB0036220 (Octyl heptanoate)

3D PDB for HMDB0036220 (Octyl heptanoate)

SMILES for HMDB0036220 (Octyl heptanoate)

INCHI for HMDB0036220 (Octyl heptanoate)

Structure for HMDB0036220 (Octyl heptanoate)

3D Structure for HMDB0036220 (Octyl heptanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra