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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:16:30 UTC

Update Date

2022-03-07 02:54:49 UTC

HMDB ID

HMDB0036218

Secondary Accession Numbers

HMDB36218

Metabolite Identification

Common Name

Heptyl octanoate

Description

Heptyl octanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Heptyl octanoate.

Structure

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

HMDB0036218
     RDKit          3D
Heptyl octanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.4605   -0.3437    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -0.7889   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    0.0249   -1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    0.1675   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.5350   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -0.5249    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -0.0863    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    0.2884    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.4775    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -1.6634    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.0248    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.5816    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -0.2003    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   -0.6089   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -0.2190   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025    1.2758   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989    1.5536   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    0.5213    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    0.0007    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1966   -1.1285    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -1.8411   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645   -0.9094   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -0.2507   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    1.1128   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.9256   -2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.7968   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.8583   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.4627    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -0.9312    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.4142   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -0.9141    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    0.7814    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    1.1334    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.2879   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -1.6860    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056   -0.2726    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -0.6513    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.9067    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -1.7379   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -0.2464   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -0.5633   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.7606    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564    1.6819    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    1.7771   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6486    1.8286   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1008    0.6657   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    2.3603    0.1584 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  2  0
  9 11  1  0
 11 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
 11 33  1  0
 11 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
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    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
   12.2862    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
   11.5717    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
   10.8572    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    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  8  1  0  0  0  0
 11  9  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>
HMDB0036218

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCOC(=O)CCCCCCC

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

> <INCHI_KEY>
TZXWLJYLYILFGM-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.961548764023554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptyl octanoate

> <ALOGPS_LOGP>
6.09

> <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>
-7.032727874423964

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
72.72129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanoic acid heptyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036218
     RDKit          3D
Heptyl octanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.4605   -0.3437    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -0.7889   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    0.0249   -1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    0.1675   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.5350   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -0.5249    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -0.0863    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    0.2884    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.4775    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -1.6634    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.0248    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.5816    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -0.2003    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   -0.6089   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -0.2190   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025    1.2758   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989    1.5536   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    0.5213    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    0.0007    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1966   -1.1285    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -1.8411   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645   -0.9094   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -0.2507   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    1.1128   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.9256   -2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.7968   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.8583   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.4627    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -0.9312    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.4142   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -0.9141    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    0.7814    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    1.1334    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.2879   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -1.6860    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056   -0.2726    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -0.6513    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.9067    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -1.7379   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -0.2464   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -0.5633   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.7606    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564    1.6819    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    1.7771   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6486    1.8286   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1008    0.6657   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    2.3603    0.1584 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  2  0
  9 11  1  0
 11 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
 11 33  1  0
 11 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       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.268   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.934   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      21.601   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.267   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.932   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   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   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    HMDB0036218
HETATM    1  C1  UNL     1       6.461  -0.344   0.726  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.402  -0.789  -0.702  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.586   0.025  -1.586  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.153   0.168  -1.627  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.265   0.535  -0.515  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.063  -0.525   0.488  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.161  -0.086   1.637  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.883   0.288   1.250  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.052  -0.478   0.612  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.250  -1.663   0.327  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.415   0.025   0.240  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.358  -0.582   1.249  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.794  -0.200   1.056  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.351  -0.609  -0.267  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.800  -0.219  -0.438  1.00  0.00           C  
HETATM   16  C14 UNL     1      -6.003   1.276  -0.341  1.00  0.00           C  
HETATM   17  C15 UNL     1      -7.499   1.554  -0.528  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.765   0.521   0.879  1.00  0.00           H  
HETATM   19  H2  UNL     1       7.501   0.001   0.992  1.00  0.00           H  
HETATM   20  H3  UNL     1       6.197  -1.128   1.441  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.956  -1.841  -0.661  1.00  0.00           H  
HETATM   22  H5  UNL     1       7.464  -0.909  -1.056  1.00  0.00           H  
HETATM   23  H6  UNL     1       5.970  -0.251  -2.667  1.00  0.00           H  
HETATM   24  H7  UNL     1       6.047   1.113  -1.574  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.949   0.926  -2.503  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.722  -0.797  -2.142  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.277   0.858  -0.966  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.644   1.463   0.017  1.00  0.00           H  
HETATM   29  H12 UNL     1       3.944  -0.931   0.920  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.540  -1.414  -0.002  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.169  -0.914   2.365  1.00  0.00           H  
HETATM   32  H15 UNL     1       2.652   0.781   2.131  1.00  0.00           H  
HETATM   33  H16 UNL     1      -1.350   1.133   0.336  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.616  -0.288  -0.787  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.202  -1.686   1.200  1.00  0.00           H  
HETATM   36  H19 UNL     1      -2.006  -0.273   2.253  1.00  0.00           H  
HETATM   37  H20 UNL     1      -4.368  -0.651   1.888  1.00  0.00           H  
HETATM   38  H21 UNL     1      -3.878   0.907   1.178  1.00  0.00           H  
HETATM   39  H22 UNL     1      -4.342  -1.738  -0.300  1.00  0.00           H  
HETATM   40  H23 UNL     1      -3.797  -0.246  -1.129  1.00  0.00           H  
HETATM   41  H24 UNL     1      -6.144  -0.563  -1.431  1.00  0.00           H  
HETATM   42  H25 UNL     1      -6.420  -0.761   0.318  1.00  0.00           H  
HETATM   43  H26 UNL     1      -5.656   1.682   0.629  1.00  0.00           H  
HETATM   44  H27 UNL     1      -5.408   1.777  -1.144  1.00  0.00           H  
HETATM   45  H28 UNL     1      -7.649   1.829  -1.597  1.00  0.00           H  
HETATM   46  H29 UNL     1      -8.101   0.666  -0.325  1.00  0.00           H  
HETATM   47  H30 UNL     1      -7.810   2.360   0.158  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
CONECT    9   10   10   11
CONECT   11   12   33   34
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

HMDB0036218
     RDKit          3D
Heptyl octanoate
 47 46  0  0  0  0  0  0  0  0999 V2000
    6.4605   -0.3437    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017   -0.7889   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5856    0.0249   -1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    0.1675   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651    0.5350   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -0.5249    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -0.0863    1.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    0.2884    1.2499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -0.4775    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -1.6634    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    0.0248    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581   -0.5816    1.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -0.2003    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514   -0.6089   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -0.2190   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025    1.2758   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989    1.5536   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7650    0.5213    0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013    0.0007    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1966   -1.1285    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -1.8411   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4645   -0.9094   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -0.2507   -2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468    1.1128   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.9256   -2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.7968   -2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.8583   -0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    1.4627    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439   -0.9312    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.4142   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -0.9141    2.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525    0.7814    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    1.1334    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164   -0.2879   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -1.6860    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0056   -0.2726    2.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -0.6513    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.9067    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -1.7379   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7973   -0.2464   -1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1443   -0.5633   -1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.7606    0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564    1.6819    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4084    1.7771   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6486    1.8286   -1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1008    0.6657   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    2.3603    0.1584 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  2  0
  9 11  1  0
 11 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
 11 33  1  0
 11 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
Heptyl octanoic acid	Generator
FEMA 2553	HMDB
Heptyl caprylate	HMDB
Heptyl octylate	HMDB
N-Heptyl N-octanoate	HMDB
Octanoic acid, heptyl ester	HMDB

Chemical Formula

C₁₅H₃₀O₂

Average Molecular Weight

242.3975

Monoisotopic Molecular Weight

242.224580204

IUPAC Name

heptyl octanoate

Traditional Name

octanoic acid heptyl ester

CAS Registry Number

4265-97-8

SMILES

CCCCCCCOC(=O)CCCCCCC

InChI Identifier

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

InChI Key

TZXWLJYLYILFGM-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

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036218)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036218)

Source

Endogenous

Endogenous (HMDB: HMDB0036218)

Animal

Animal (HMDB: HMDB0036218)

Exogenous

Food

Food (HMDB: HMDB0036218)

Exogenous (HMDB: HMDB0036218)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036218)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036218)

Lipid metabolism pathway (HMDB: HMDB0036218)

Cellular process

Cell signaling (HMDB: HMDB0036218)

Biochemical process

Lipid transport (HMDB: HMDB0036218)

Role

Biological role

Energy source (HMDB: HMDB0036218)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036218)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036218)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-10 °C	Not Available
Boiling Point	160.00 °C. @ 14.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.16 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	6.390 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00052 g/L	ALOGPS
logP	6.09	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	31.96 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]+	161.203	31661259
DarkChem	[M-H]-	160.928	31661259
DeepCCS	[M+H]+	166.9	30932474
DeepCCS	[M-H]-	164.024	30932474
DeepCCS	[M-2H]-	200.302	30932474
DeepCCS	[M+Na]+	175.966	30932474
AllCCS	[M+H]+	167.8	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 Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.47 minutes	32390414
Predicted by Siyang on May 30, 2022	23.6571 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3026.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	762.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	284.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	449.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	534.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1048.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	995.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2147.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	635.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1994.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	767.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	525.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	697.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	661.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptyl octanoate	CCCCCCCOC(=O)CCCCCCC	1939.4	Standard polar	33892256
Heptyl octanoate	CCCCCCCOC(=O)CCCCCCC	1652.2	Standard non polar	33892256
Heptyl octanoate	CCCCCCCOC(=O)CCCCCCC	1699.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Heptyl octanoate EI-B (Non-derivatized)	splash10-0a4m-9100000000-af9e15cd18215dc28475	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptyl octanoate EI-B (Non-derivatized)	splash10-0a4m-9100000000-af9e15cd18215dc28475	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-9500000000-782225712d48d88540c4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptyl octanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptyl octanoate 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 - Heptyl octanoate 10V, Positive-QTOF	splash10-0006-1490000000-7e83d6961c27d45e5055	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl octanoate 20V, Positive-QTOF	splash10-004m-9820000000-8b04d4794678ebca60a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl octanoate 40V, Positive-QTOF	splash10-052g-9100000000-706c3ba5f5d128567cbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl octanoate 10V, Negative-QTOF	splash10-002f-0980000000-15a92398029865555d51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl octanoate 20V, Negative-QTOF	splash10-002f-1910000000-3d67a3ee57787242cc5b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl octanoate 40V, Negative-QTOF	splash10-002g-9500000000-a283fb7c7fe37cb02721	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl octanoate 10V, Negative-QTOF	splash10-0006-0290000000-0cd78e12e39642318d60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl octanoate 20V, Negative-QTOF	splash10-0006-0920000000-3d501fc62676ee0d35b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl octanoate 40V, Negative-QTOF	splash10-004i-1900000000-be4c53a83e901cdead65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl octanoate 10V, Positive-QTOF	splash10-0007-8690000000-ae99d6dd5f9d0f7943d5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl octanoate 20V, Positive-QTOF	splash10-00a2-9200000000-c7d7faa1fc63f8ef33fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl octanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-cc8e96e881407c69a5e3	2021-09-22	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

FDB015076

KNApSAcK ID

Not Available

Chemspider ID

55278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61342

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1009401

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 Heptyl octanoate (HMDB0036218)

MOL for HMDB0036218 (Heptyl octanoate)

3D MOL for HMDB0036218 (Heptyl octanoate)

3D SDF for HMDB0036218 (Heptyl octanoate)

3D-SDF for HMDB0036218 (Heptyl octanoate)

PDB for HMDB0036218 (Heptyl octanoate)

3D PDB for HMDB0036218 (Heptyl octanoate)

SMILES for HMDB0036218 (Heptyl octanoate)

INCHI for HMDB0036218 (Heptyl octanoate)

Structure for HMDB0036218 (Heptyl octanoate)

3D Structure for HMDB0036218 (Heptyl octanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra