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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:18:14 UTC

Update Date

2022-03-07 02:54:06 UTC

HMDB ID

HMDB0034461

Secondary Accession Numbers

HMDB34461

Metabolite Identification

Common Name

Heptyl heptanoate

Description

Heptyl heptanoate 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 heptanoate.

Structure

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

HMDB0034461
     RDKit          3D
Heptyl heptanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.3615   -1.7453    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -0.4560    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    0.1892   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.6463   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -0.4396   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.0559   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    1.0880   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    1.6307   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.8925   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -0.3344   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    1.5855   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    0.7390   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    0.1167    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092   -0.7482    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    0.0240    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2151   -0.9860    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617   -2.3760    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.6470    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151   -2.3109    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    0.3340    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -0.5601    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.4377   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0885   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    1.4541   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    1.0959   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -1.2744   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.8258    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -0.8444   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.4031   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    0.6708    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    1.9653   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    2.1287   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    2.4160    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -0.0860   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    1.3439   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.5303    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    0.8767    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -1.5275    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -1.1962    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    0.8745    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143    0.4007   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1982   -0.4697    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455   -1.5557    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0894   -1.6692   -0.2333 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
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

  Mrv0541 05061307502D          

 16 15  0  0  0  0            999 V2000
   -4.4270    2.5559    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
   -3.7125    2.1434    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
   -2.9980    2.5559    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
   -2.2836    2.1434    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
   -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  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 14  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034461

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCOC(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3

> <INCHI_KEY>
QOIIBPAJVWFEPE-UHFFFAOYSA-N

> <FORMULA>
C14H28O2

> <MOLECULAR_WEIGHT>
228.3709

> <EXACT_MASS>
228.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.095231105510642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
heptyl heptanoate

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
5.058963858333334

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874379761

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
68.1203

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid, heptyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034461
     RDKit          3D
Heptyl heptanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.3615   -1.7453    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -0.4560    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    0.1892   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.6463   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -0.4396   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.0559   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    1.0880   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    1.6307   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.8925   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -0.3344   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    1.5855   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    0.7390   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    0.1167    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092   -0.7482    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    0.0240    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2151   -0.9860    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617   -2.3760    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.6470    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151   -2.3109    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    0.3340    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -0.5601    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.4377   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0885   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    1.4541   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    1.0959   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -1.2744   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.8258    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -0.8444   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.4031   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    0.6708    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    1.9653   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    2.1287   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    2.4160    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -0.0860   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    1.3439   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.5303    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    0.8767    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -1.5275    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -1.1962    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    0.8745    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143    0.4007   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1982   -0.4697    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455   -1.5557    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0894   -1.6692   -0.2333 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
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  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      -8.264   4.771   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      -6.930   4.001   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      -5.596   4.771   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      -4.263   4.001   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      -2.929   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.073   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.595   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.739   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.262   4.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.406   4.771   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.406   6.311   0.000  0.00  0.00           O+0
HETATM   16  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   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   16                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0034461
HETATM    1  C1  UNL     1       5.361  -1.745   1.031  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.005  -0.456   0.707  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.707   0.189  -0.602  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.323   0.646  -0.885  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.329  -0.440  -0.864  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.915   0.056  -1.244  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.488   1.088  -0.276  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.226   1.631  -0.478  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.952   0.892  -0.465  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.795  -0.334  -0.251  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.218   1.585  -0.693  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.437   0.739  -0.635  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.564   0.117   0.737  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.809  -0.748   0.805  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.064   0.024   0.545  1.00  0.00           C  
HETATM   16  C14 UNL     1      -7.215  -0.986   0.652  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.162  -2.376   1.567  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.594  -1.647   1.847  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.015  -2.311   0.159  1.00  0.00           H  
HETATM   20  H4  UNL     1       5.717   0.334   1.489  1.00  0.00           H  
HETATM   21  H5  UNL     1       7.120  -0.560   0.822  1.00  0.00           H  
HETATM   22  H6  UNL     1       6.111  -0.438  -1.460  1.00  0.00           H  
HETATM   23  H7  UNL     1       6.424   1.089  -0.643  1.00  0.00           H  
HETATM   24  H8  UNL     1       4.113   1.454  -0.130  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.351   1.096  -1.915  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.652  -1.274  -1.503  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.265  -0.826   0.186  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.280  -0.844  -1.150  1.00  0.00           H  
HETATM   29  H13 UNL     1       2.007   0.403  -2.285  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.565   0.671   0.747  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.197   1.965  -0.380  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.239   2.129  -1.683  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.324   2.416   0.062  1.00  0.00           H  
HETATM   34  H18 UNL     1      -3.327  -0.086  -1.391  1.00  0.00           H  
HETATM   35  H19 UNL     1      -4.346   1.344  -0.868  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.717  -0.530   0.988  1.00  0.00           H  
HETATM   37  H21 UNL     1      -3.664   0.877   1.526  1.00  0.00           H  
HETATM   38  H22 UNL     1      -4.727  -1.528   0.016  1.00  0.00           H  
HETATM   39  H23 UNL     1      -4.871  -1.196   1.798  1.00  0.00           H  
HETATM   40  H24 UNL     1      -6.211   0.875   1.230  1.00  0.00           H  
HETATM   41  H25 UNL     1      -6.114   0.401  -0.518  1.00  0.00           H  
HETATM   42  H26 UNL     1      -8.198  -0.470   0.624  1.00  0.00           H  
HETATM   43  H27 UNL     1      -7.046  -1.556   1.588  1.00  0.00           H  
HETATM   44  H28 UNL     1      -7.089  -1.669  -0.233  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   42   43   44
END

HMDB0034461
     RDKit          3D
Heptyl heptanoate
 44 43  0  0  0  0  0  0  0  0999 V2000
    5.3615   -1.7453    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -0.4560    0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    0.1892   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    0.6463   -0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3288   -0.4396   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.0559   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    1.0880   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259    1.6307   -0.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.8925   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -0.3344   -0.2507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    1.5855   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    0.7390   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    0.1167    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092   -0.7482    0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0645    0.0240    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2151   -0.9860    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1617   -2.3760    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -1.6470    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0151   -2.3109    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7166    0.3340    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -0.5601    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.4377   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241    1.0885   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    1.4541   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    1.0959   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -1.2744   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648   -0.8258    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -0.8444   -1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    0.4031   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651    0.6708    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    1.9653   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    2.1287   -1.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    2.4160    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -0.0860   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458    1.3439   -0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.5303    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    0.8767    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -1.5275    0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714   -1.1962    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    0.8745    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1143    0.4007   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1982   -0.4697    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0455   -1.5557    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0894   -1.6692   -0.2333 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
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Heptyl heptanoic acid	Generator
Heptanoic acid, heptyl ester	HMDB
Heptyl heptoate	HMDB

Chemical Formula

C₁₄H₂₈O₂

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

IUPAC Name

heptyl heptanoate

Traditional Name

heptanoic acid, heptyl ester

CAS Registry Number

624-09-9

SMILES

CCCCCCCOC(=O)CCCCCC

InChI Identifier

InChI=1S/C14H28O2/c1-3-5-7-9-11-13-16-14(15)12-10-8-6-4-2/h3-13H2,1-2H3

InChI Key

QOIIBPAJVWFEPE-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: HMDB0034461)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034461)

Source

Endogenous

Endogenous (HMDB: HMDB0034461)

Animal

Animal (HMDB: HMDB0034461)

Exogenous

Food

Food (HMDB: HMDB0034461)

Exogenous (HMDB: HMDB0034461)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034461)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034461)

Lipid metabolism pathway (HMDB: HMDB0034461)

Cellular process

Cell signaling (HMDB: HMDB0034461)

Biochemical process

Lipid transport (HMDB: HMDB0034461)

Role

Biological role

Energy source (HMDB: HMDB0034461)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034461)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-33 °C	Not Available
Boiling Point	276.00 to 277.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.36 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.880 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	5.63	ALOGPS
logP	5.06	ChemAxon
logS	-5.2	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	12	ChemAxon
Refractivity	68.12 m³·mol⁻¹	ChemAxon
Polarizability	30.1 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]+	157.328	31661259
DarkChem	[M-H]-	156.71	31661259
DeepCCS	[M+H]+	163.382	30932474
DeepCCS	[M-H]-	159.67	30932474
DeepCCS	[M-2H]-	197.117	30932474
DeepCCS	[M+Na]+	172.78	30932474
AllCCS	[M+H]+	163.1	32859911
AllCCS	[M+H-H2O]+	160.0	32859911
AllCCS	[M+NH4]+	166.1	32859911
AllCCS	[M+Na]+	166.9	32859911
AllCCS	[M-H]-	162.3	32859911
AllCCS	[M+Na-2H]-	163.5	32859911
AllCCS	[M+HCOO]-	165.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Heptyl heptanoate	CCCCCCCOC(=O)CCCCCC	1828.9	Standard polar	33892256
Heptyl heptanoate	CCCCCCCOC(=O)CCCCCC	1553.5	Standard non polar	33892256
Heptyl heptanoate	CCCCCCCOC(=O)CCCCCC	1601.5	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 heptanoate EI-B (Non-derivatized)	splash10-0a4l-9100000000-a7738627837f6b952746	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Heptyl heptanoate EI-B (Non-derivatized)	splash10-0a4l-9100000000-a7738627837f6b952746	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptyl heptanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ds-9700000000-8db7571abe101e109c36	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Heptyl 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 - Heptyl heptanoate 10V, Positive-QTOF	splash10-004i-4490000000-af475c3e5c7d458718e7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Positive-QTOF	splash10-0002-9310000000-f0eb6a14a8c25ed93623	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Positive-QTOF	splash10-052g-9100000000-7d41478aae07e93c0276	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl heptanoate 10V, Negative-QTOF	splash10-01t9-1980000000-c4fa8ee5e84bca701d2e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Negative-QTOF	splash10-01t9-2910000000-9edf733bd1cfb3545308	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Negative-QTOF	splash10-08fu-9500000000-3e52dc0d37270c647561	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl heptanoate 10V, Negative-QTOF	splash10-01t9-0970000000-5cf24146f5ae8f24560b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Negative-QTOF	splash10-01t9-0920000000-0eb01dc4221742134e79	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Negative-QTOF	splash10-03di-2900000000-f3cff285b89793b199ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl heptanoate 10V, Positive-QTOF	splash10-01si-9820000000-d13c61533316e9b4237a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl heptanoate 20V, Positive-QTOF	splash10-08mr-9300000000-d38e1c055abe3b0c6d6b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Heptyl heptanoate 40V, Positive-QTOF	splash10-052f-9000000000-87ccc38d35cf701e630c	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012870

KNApSAcK ID

Not Available

Chemspider ID

62559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69350

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1026041

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 heptanoate (HMDB0034461)

MOL for HMDB0034461 (Heptyl heptanoate)

3D MOL for HMDB0034461 (Heptyl heptanoate)

3D SDF for HMDB0034461 (Heptyl heptanoate)

3D-SDF for HMDB0034461 (Heptyl heptanoate)

PDB for HMDB0034461 (Heptyl heptanoate)

3D PDB for HMDB0034461 (Heptyl heptanoate)

SMILES for HMDB0034461 (Heptyl heptanoate)

INCHI for HMDB0034461 (Heptyl heptanoate)

Structure for HMDB0034461 (Heptyl heptanoate)

3D Structure for HMDB0034461 (Heptyl heptanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra