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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:11 UTC

Update Date

2022-03-07 02:53:19 UTC

HMDB ID

HMDB0032324

Secondary Accession Numbers

HMDB32324

Metabolite Identification

Common Name

Hexyl decanoate

Description

Hexyl decanoate 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 Hexyl decanoate.

Structure

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

HMDB0032324
     RDKit          3D
Hexyl decanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.4844    0.5271    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361    0.9128    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    0.1427   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    0.2719   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -0.0900    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.0647   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.8026   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.6277   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -1.0066   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -0.8304   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.4243   -2.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -1.1004   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -0.9199   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -1.2771    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.4439    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    1.0261    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227    1.3697    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4802    0.9699    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    1.2977    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    0.4278    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -0.4345    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165    2.0029    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    0.8624    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348    0.4484   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890   -0.9422   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.3423   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -0.3035   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    0.5936    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -1.1351    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.2553    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.1317   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -0.4379   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.8598   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    0.4510   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -1.2181   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.2268   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -1.9994   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -1.6732   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    0.1114   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505   -1.3194   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -2.3348    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5966   -0.7620    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -0.6226    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117    1.5376    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    1.4629    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    0.8980   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664    2.4801    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4079    1.1315    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4851   -0.0853    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990    1.6686    2.1940 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
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

  Mrv0541 05061306272D          

 18 17  0  0  0  0            999 V2000
    5.0605   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4921   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3487   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3474   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2052   -2.4454    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 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032324

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)OCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3-15H2,1-2H3

> <INCHI_KEY>
DGPNTCACXCHFDI-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.10108459215801

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl decanoate

> <ALOGPS_LOGP>
6.52

> <JCHEM_LOGP>
5.948101188333332

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727874416183

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
77.32229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032324
     RDKit          3D
Hexyl decanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.4844    0.5271    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361    0.9128    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    0.1427   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    0.2719   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -0.0900    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.0647   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.8026   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.6277   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -1.0066   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -0.8304   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.4243   -2.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -1.1004   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -0.9199   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -1.2771    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.4439    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    1.0261    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227    1.3697    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4802    0.9699    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    1.2977    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    0.4278    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -0.4345    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165    2.0029    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    0.8624    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348    0.4484   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890   -0.9422   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.3423   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -0.3035   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    0.5936    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -1.1351    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.2553    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.1317   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -0.4379   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.8598   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    0.4510   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -1.2181   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.2268   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -1.9994   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -1.6732   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    0.1114   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505   -1.3194   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -2.3348    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5966   -0.7620    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -0.6226    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117    1.5376    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    1.4629    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    0.8980   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664    2.4801    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4079    1.1315    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4851   -0.0853    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990    1.6686    2.1940 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
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  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       9.446  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.785  -4.565   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.780  -5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.452  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.118  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.447  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.784  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.781  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.115  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.448  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.782  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.451  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.116  -4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.117  -5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.449  -5.335   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.449  -6.875   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      22.783  -4.565   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   13                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   14                                                       
CONECT   13    8   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   18                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0032324
HETATM    1  C1  UNL     1       6.484   0.527   1.935  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.036   0.913   0.608  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.475   0.143  -0.515  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.039   0.272  -0.827  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.030  -0.090   0.189  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.586   0.065  -0.324  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.306  -0.803  -1.501  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.847  -0.628  -1.958  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.094  -1.007  -0.844  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.497  -0.830  -1.321  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.728  -0.424  -2.487  1.00  0.00           O  
HETATM   12  O2  UNL     1      -2.588  -1.100  -0.517  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.901  -0.920  -1.008  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.927  -1.277   0.045  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.809  -0.444   1.282  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.986   1.026   1.032  1.00  0.00           C  
HETATM   17  C15 UNL     1      -6.323   1.370   0.449  1.00  0.00           C  
HETATM   18  C16 UNL     1      -7.480   0.970   1.334  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.821   1.298   2.360  1.00  0.00           H  
HETATM   20  H2  UNL     1       7.363   0.428   2.648  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.951  -0.434   1.883  1.00  0.00           H  
HETATM   22  H4  UNL     1       6.816   2.003   0.400  1.00  0.00           H  
HETATM   23  H5  UNL     1       8.168   0.862   0.637  1.00  0.00           H  
HETATM   24  H6  UNL     1       7.035   0.448  -1.458  1.00  0.00           H  
HETATM   25  H7  UNL     1       6.789  -0.942  -0.395  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.848   1.342  -1.120  1.00  0.00           H  
HETATM   27  H9  UNL     1       4.782  -0.304  -1.771  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.065   0.594   1.079  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.092  -1.135   0.549  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.963  -0.255   0.545  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.448   1.132  -0.502  1.00  0.00           H  
HETATM   32  H14 UNL     1       2.927  -0.438  -2.372  1.00  0.00           H  
HETATM   33  H15 UNL     1       2.450  -1.860  -1.287  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.755   0.451  -2.199  1.00  0.00           H  
HETATM   35  H17 UNL     1       0.705  -1.218  -2.866  1.00  0.00           H  
HETATM   36  H18 UNL     1       0.019  -0.227  -0.034  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.103  -1.999  -0.430  1.00  0.00           H  
HETATM   38  H20 UNL     1      -4.030  -1.673  -1.834  1.00  0.00           H  
HETATM   39  H21 UNL     1      -3.992   0.111  -1.358  1.00  0.00           H  
HETATM   40  H22 UNL     1      -5.950  -1.319  -0.379  1.00  0.00           H  
HETATM   41  H23 UNL     1      -4.694  -2.335   0.348  1.00  0.00           H  
HETATM   42  H24 UNL     1      -5.597  -0.762   1.982  1.00  0.00           H  
HETATM   43  H25 UNL     1      -3.834  -0.623   1.742  1.00  0.00           H  
HETATM   44  H26 UNL     1      -4.912   1.538   2.016  1.00  0.00           H  
HETATM   45  H27 UNL     1      -4.211   1.463   0.390  1.00  0.00           H  
HETATM   46  H28 UNL     1      -6.491   0.898  -0.544  1.00  0.00           H  
HETATM   47  H29 UNL     1      -6.366   2.480   0.359  1.00  0.00           H  
HETATM   48  H30 UNL     1      -8.408   1.131   0.712  1.00  0.00           H  
HETATM   49  H31 UNL     1      -7.485  -0.085   1.611  1.00  0.00           H  
HETATM   50  H32 UNL     1      -7.599   1.669   2.194  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   48   49   50
END

HMDB0032324
     RDKit          3D
Hexyl decanoate
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.4844    0.5271    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0361    0.9128    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750    0.1427   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390    0.2719   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -0.0900    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.0647   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -0.8026   -1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470   -0.6277   -1.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -1.0066   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -0.8304   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.4243   -2.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -1.1004   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007   -0.9199   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268   -1.2771    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087   -0.4439    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9863    1.0261    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3227    1.3697    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4802    0.9699    1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    1.2977    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3626    0.4278    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9510   -0.4345    1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8165    2.0029    0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    0.8624    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0348    0.4484   -1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890   -0.9422   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    1.3423   -1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -0.3035   -1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    0.5936    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -1.1351    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -0.2553    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    1.1317   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -0.4379   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.8598   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    0.4510   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -1.2181   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -0.2268   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -1.9994   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -1.6732   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9925    0.1114   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505   -1.3194   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941   -2.3348    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5966   -0.7620    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8343   -0.6226    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117    1.5376    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2106    1.4629    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    0.8980   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3664    2.4801    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4079    1.1315    0.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4851   -0.0853    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990    1.6686    2.1940 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
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexyl decanoic acid	Generator
Decanoic acid hexyl ester	HMDB

Chemical Formula

C₁₆H₃₂O₂

Average Molecular Weight

256.4241

Monoisotopic Molecular Weight

256.240230268

IUPAC Name

hexyl decanoate

Traditional Name

hexyl decanoate

CAS Registry Number

10448-26-7

SMILES

CCCCCCCCCC(=O)OCCCCCC

InChI Identifier

InChI=1S/C16H32O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3-15H2,1-2H3

InChI Key

DGPNTCACXCHFDI-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

Wax monoesters (LMFA07010456 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032324)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032324)

Source

Endogenous

Endogenous (HMDB: HMDB0032324)

Animal

Animal (HMDB: HMDB0032324)

Exogenous

Food

Food (HMDB: HMDB0032324)

Exogenous (HMDB: HMDB0032324)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032324)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032324)

Lipid metabolism pathway (HMDB: HMDB0032324)

Cellular process

Cell signaling (HMDB: HMDB0032324)

Biochemical process

Lipid transport (HMDB: HMDB0032324)

Role

Biological role

Energy source (HMDB: HMDB0032324)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032324)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00023 g/L	ALOGPS
logP	6.52	ALOGPS
logP	5.95	ChemAxon
logS	-6	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	14	ChemAxon
Refractivity	77.32 m³·mol⁻¹	ChemAxon
Polarizability	34.1 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	166.399	31661259
DarkChem	[M-H]-	164.965	31661259
DeepCCS	[M+H]+	170.314	30932474
DeepCCS	[M-H]-	166.988	30932474
DeepCCS	[M-2H]-	203.792	30932474
DeepCCS	[M+Na]+	179.455	30932474
AllCCS	[M+H]+	172.5	32859911
AllCCS	[M+H-H2O]+	169.5	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	176.0	32859911
AllCCS	[M-H]-	171.4	32859911
AllCCS	[M+Na-2H]-	172.6	32859911
AllCCS	[M+HCOO]-	174.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl decanoate	CCCCCCCCCC(=O)OCCCCCC	2050.9	Standard polar	33892256
Hexyl decanoate	CCCCCCCCCC(=O)OCCCCCC	1754.5	Standard non polar	33892256
Hexyl decanoate	CCCCCCCCCC(=O)OCCCCCC	1799.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hexyl decanoate EI-B (Non-derivatized)	splash10-0a5c-9200000000-25c8f04250baf2e801e6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hexyl decanoate EI-B (Non-derivatized)	splash10-0a5c-9200000000-25c8f04250baf2e801e6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl decanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-9820000000-eecaec402ac0df03d3ea	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl decanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 10V, Positive-QTOF	splash10-0a4i-0590000000-6761f565317f6083b7f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 20V, Positive-QTOF	splash10-0a4i-4920000000-aa33b1b1d1a01b094216	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 40V, Positive-QTOF	splash10-052o-9200000000-54bd98411bfed12eb355	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 10V, Negative-QTOF	splash10-0pb9-0980000000-2308986b4401a7ea2499	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 20V, Negative-QTOF	splash10-0uk9-0910000000-5f2bd0d5a2a9c6e6527b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 40V, Negative-QTOF	splash10-0zi3-7900000000-2f77cfb8d88326ee7470	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 10V, Positive-QTOF	splash10-0a4i-3590000000-c689ceafd6751aaa59be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 20V, Positive-QTOF	splash10-0a4r-9410000000-526d0fd1c14b361298af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 40V, Positive-QTOF	splash10-052f-9000000000-9759140288feb163a30a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 10V, Negative-QTOF	splash10-0a4i-0190000000-58ad3c77958f85074d20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 20V, Negative-QTOF	splash10-0a4i-2790000000-c81b2cc3232644df4e1e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl decanoate 40V, Negative-QTOF	splash10-00fs-4900000000-97a7ddac8d83cd21e9e2	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

FDB009574

KNApSAcK ID

Not Available

Chemspider ID

74572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

82635

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 ]
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Showing metabocard for Hexyl decanoate (HMDB0032324)

MOL for HMDB0032324 (Hexyl decanoate)

3D MOL for HMDB0032324 (Hexyl decanoate)

3D SDF for HMDB0032324 (Hexyl decanoate)

3D-SDF for HMDB0032324 (Hexyl decanoate)

PDB for HMDB0032324 (Hexyl decanoate)

3D PDB for HMDB0032324 (Hexyl decanoate)

SMILES for HMDB0032324 (Hexyl decanoate)

INCHI for HMDB0032324 (Hexyl decanoate)

Structure for HMDB0032324 (Hexyl decanoate)

3D Structure for HMDB0032324 (Hexyl decanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra