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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-10-11 03:09:32 UTC

Update Date

2019-07-23 07:17:29 UTC

HMDB ID

HMDB0061946

Secondary Accession Numbers

HMDB61946

Metabolite Identification

Common Name

Hexyl dodecanoate

Description

Hexyl dodecanoate, also known as hexyl laurate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Hexyl dodecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0061946
     RDKit          3D
Hexyl dodecanoate
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.6751   -0.7439    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    0.6816   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0009    0.8200   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585    0.3715   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    1.1442   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    0.7049   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -0.7246   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -1.1879   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -0.3698    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -0.9199    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -0.1411    1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -0.6940    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -0.1913    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -1.7149    0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653   -2.3041    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -1.4952   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -0.1411    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303    0.4684   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725    1.8466   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861    2.4398   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392   -0.9344    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6086   -1.4164   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6064   -1.0076    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2496    1.3638    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7287    0.9792   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5598    0.2048   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0893    1.8743   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624    0.5405   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -0.7082   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    2.2368   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096    0.9302    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    1.3192    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    0.9400   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -0.8355    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -1.4055   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -2.2325    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.0774   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    0.6924    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -0.5350    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.8963   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -1.9930    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.1549    2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.9195    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -3.2588    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -2.6241    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085   -2.1104   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -1.3803   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    0.5500    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -0.1194    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282   -0.1805   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478    0.4756   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711    1.8233    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    2.4593   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    3.0673   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149    3.0436   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008    1.6013   -1.5179 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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
M  END

  Mrv0541 10101423092D          

 20 19  0  0  0  0            999 V2000
    6.2980   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1585   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4440   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7269   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7295   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0150   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1559   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8703   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5848   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0137   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3006   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427   -3.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5861   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1572   -4.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8716   -3.1598    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 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061946

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCC(=O)OCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h3-17H2,1-2H3

> <INCHI_KEY>
CMBYOWLFQAFZCP-UHFFFAOYSA-N

> <FORMULA>
C18H36O2

> <MOLECULAR_WEIGHT>
284.4772

> <EXACT_MASS>
284.271530396

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.346934129461346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl dodecanoate

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
6.837238518333333

> <ALOGPS_LOGS>
-6.58

> <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>
86.52429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061946
     RDKit          3D
Hexyl dodecanoate
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.6751   -0.7439    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    0.6816   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0009    0.8200   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585    0.3715   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    1.1442   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    0.7049   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -0.7246   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -1.1879   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -0.3698    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -0.9199    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -0.1411    1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -0.6940    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -0.1913    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -1.7149    0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653   -2.3041    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -1.4952   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -0.1411    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303    0.4684   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725    1.8466   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861    2.4398   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392   -0.9344    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6086   -1.4164   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6064   -1.0076    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2496    1.3638    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7287    0.9792   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5598    0.2048   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0893    1.8743   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624    0.5405   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -0.7082   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    2.2368   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096    0.9302    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    1.3192    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    0.9400   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -0.8355    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -1.4055   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -2.2325    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.0774   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    0.6924    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -0.5350    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.8963   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -1.9930    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.1549    2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.9195    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -3.2588    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -2.6241    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085   -2.1104   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -1.3803   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    0.5500    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -0.1194    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282   -0.1805   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478    0.4756   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711    1.8233    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    2.4593   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    3.0673   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149    3.0436   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008    1.6013   -1.5179 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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
M  END

HEADER    PROTEIN                                 10-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-14         0                                  
HETATM    1  C   UNK     0      11.756  -5.898   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.763  -5.898   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.090  -6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.429  -6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.424  -5.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.095  -5.898   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.757  -6.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.761  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.091  -5.898   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.425  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.758  -5.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.092  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.426  -5.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.759  -6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.428  -5.898   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.093  -5.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.094  -6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.427  -6.668   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.427  -8.208   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      27.760  -5.898   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   15                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   16                                                       
CONECT   15    8   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   20                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0061946
HETATM    1  C1  UNL     1      -7.675  -0.744   0.318  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.668   0.682  -0.177  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.001   0.820  -1.519  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.559   0.372  -1.499  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.718   1.144  -0.546  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.282   0.705  -0.539  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.175  -0.725  -0.140  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.723  -1.188  -0.111  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.921  -0.370   0.877  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.508  -0.920   0.820  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.342  -0.141   1.783  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.752  -0.694   1.718  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.640  -0.191   2.448  1.00  0.00           O  
HETATM   14  O2  UNL     1       3.042  -1.715   0.883  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.265  -2.304   0.687  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.207  -1.495  -0.127  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.588  -0.141   0.310  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.630   0.468  -0.671  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.972   1.847  -0.165  1.00  0.00           C  
HETATM   20  C18 UNL     1       7.986   2.440  -1.118  1.00  0.00           C  
HETATM   21  H1  UNL     1      -6.839  -0.934   1.051  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.609  -1.416  -0.545  1.00  0.00           H  
HETATM   23  H3  UNL     1      -8.606  -1.008   0.862  1.00  0.00           H  
HETATM   24  H4  UNL     1      -7.250   1.364   0.588  1.00  0.00           H  
HETATM   25  H5  UNL     1      -8.729   0.979  -0.310  1.00  0.00           H  
HETATM   26  H6  UNL     1      -7.560   0.205  -2.243  1.00  0.00           H  
HETATM   27  H7  UNL     1      -7.089   1.874  -1.834  1.00  0.00           H  
HETATM   28  H8  UNL     1      -5.162   0.541  -2.526  1.00  0.00           H  
HETATM   29  H9  UNL     1      -5.508  -0.708  -1.296  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.711   2.237  -0.747  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.110   0.930   0.485  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.751   1.319   0.239  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.764   0.940  -1.494  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.611  -0.835   0.873  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.711  -1.405  -0.835  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.711  -2.232   0.210  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.308  -1.077  -1.118  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.843   0.692   0.599  1.00  0.00           H  
HETATM   39  H19 UNL     1      -1.271  -0.535   1.909  1.00  0.00           H  
HETATM   40  H20 UNL     1       0.893  -0.896  -0.214  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.415  -1.993   1.089  1.00  0.00           H  
HETATM   42  H22 UNL     1       0.982  -0.155   2.809  1.00  0.00           H  
HETATM   43  H23 UNL     1       1.379   0.919   1.460  1.00  0.00           H  
HETATM   44  H24 UNL     1       4.088  -3.259   0.085  1.00  0.00           H  
HETATM   45  H25 UNL     1       4.743  -2.624   1.670  1.00  0.00           H  
HETATM   46  H26 UNL     1       6.109  -2.110  -0.437  1.00  0.00           H  
HETATM   47  H27 UNL     1       4.679  -1.380  -1.145  1.00  0.00           H  
HETATM   48  H28 UNL     1       4.704   0.550   0.285  1.00  0.00           H  
HETATM   49  H29 UNL     1       6.049  -0.119   1.276  1.00  0.00           H  
HETATM   50  H30 UNL     1       7.528  -0.181  -0.703  1.00  0.00           H  
HETATM   51  H31 UNL     1       6.148   0.476  -1.647  1.00  0.00           H  
HETATM   52  H32 UNL     1       7.371   1.823   0.850  1.00  0.00           H  
HETATM   53  H33 UNL     1       6.037   2.459  -0.177  1.00  0.00           H  
HETATM   54  H34 UNL     1       8.692   3.067  -0.524  1.00  0.00           H  
HETATM   55  H35 UNL     1       7.515   3.044  -1.907  1.00  0.00           H  
HETATM   56  H36 UNL     1       8.601   1.601  -1.518  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   42   43
CONECT   12   13   13   14
CONECT   14   15
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   48   49
CONECT   18   19   50   51
CONECT   19   20   52   53
CONECT   20   54   55   56
END

HMDB0061946
     RDKit          3D
Hexyl dodecanoate
 56 55  0  0  0  0  0  0  0  0999 V2000
   -7.6751   -0.7439    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    0.6816   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0009    0.8200   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5585    0.3715   -1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    1.1442   -0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    0.7049   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -0.7246   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -1.1879   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -0.3698    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -0.9199    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -0.1411    1.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516   -0.6940    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -0.1913    2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -1.7149    0.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653   -2.3041    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070   -1.4952   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -0.1411    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303    0.4684   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725    1.8466   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9861    2.4398   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8392   -0.9344    1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6086   -1.4164   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6064   -1.0076    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2496    1.3638    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7287    0.9792   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5598    0.2048   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0893    1.8743   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624    0.5405   -2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -0.7082   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7114    2.2368   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096    0.9302    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7505    1.3192    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642    0.9400   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115   -0.8355    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110   -1.4055   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -2.2325    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -1.0774   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    0.6924    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711   -0.5350    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.8963   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145   -1.9930    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.1549    2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    0.9195    1.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -3.2588    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -2.6241    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085   -2.1104   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6793   -1.3803   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040    0.5500    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -0.1194    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5282   -0.1805   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478    0.4756   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711    1.8233    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    2.4593   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918    3.0673   -0.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149    3.0436   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6008    1.6013   -1.5179 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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 20 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexyl dodecanoic acid	Generator
Hexyl laurate	HMDB

Chemical Formula

C₁₈H₃₆O₂

Average Molecular Weight

284.4772

Monoisotopic Molecular Weight

284.271530396

IUPAC Name

hexyl dodecanoate

Traditional Name

hexyl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OCCCCCC

InChI Identifier

InChI=1S/C18H36O2/c1-3-5-7-9-10-11-12-13-14-16-18(19)20-17-15-8-6-4-2/h3-17H2,1-2H3

InChI Key

CMBYOWLFQAFZCP-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 (LMFA07010466 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 20809147)

Source

Exogenous

Exogenous (HMDB: HMDB0061946)

Process

Not Available

Role

Not Available

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	7.6e-05 g/L	ALOGPS
logP	7.4	ALOGPS
logP	6.84	ChemAxon
logS	-6.6	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	16	ChemAxon
Refractivity	86.52 m³·mol⁻¹	ChemAxon
Polarizability	38.35 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]+	174.608	31661259
DarkChem	[M-H]-	174.312	31661259
DeepCCS	[M+H]+	176.099	30932474
DeepCCS	[M-H]-	173.437	30932474
DeepCCS	[M-2H]-	209.082	30932474
DeepCCS	[M+Na]+	184.883	30932474
AllCCS	[M+H]+	182.1	32859911
AllCCS	[M+H-H2O]+	179.4	32859911
AllCCS	[M+NH4]+	184.7	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	179.7	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	182.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hexyl dodecanoate	CCCCCCCCCCCC(=O)OCCCCCC	2273.9	Standard polar	33892256
Hexyl dodecanoate	CCCCCCCCCCCC(=O)OCCCCCC	1953.5	Standard non polar	33892256
Hexyl dodecanoate	CCCCCCCCCCCC(=O)OCCCCCC	1995.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl dodecanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052u-9840000000-dbfc7bc4fa4c8b2a983f	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hexyl dodecanoate 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 dodecanoate 10V, Positive-QTOF	splash10-000i-0490000000-4a9ec14b5fb574c094aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl dodecanoate 20V, Positive-QTOF	splash10-001c-5930000000-209d0c6dc7aaf927e249	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl dodecanoate 40V, Positive-QTOF	splash10-052o-9200000000-3e7fc681686724a63b3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl dodecanoate 10V, Negative-QTOF	splash10-001i-0980000000-a97afe68fcdb959d361b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl dodecanoate 20V, Negative-QTOF	splash10-001j-0910000000-b300bb3f0221c22674f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl dodecanoate 40V, Negative-QTOF	splash10-0kal-7900000000-dae32c64a2e5b8e2345e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl dodecanoate 10V, Positive-QTOF	splash10-000i-4390000000-b367b6cb7f6d338926ab	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl dodecanoate 20V, Positive-QTOF	splash10-000i-9420000000-88d26fb4b51996f5cd65	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl dodecanoate 40V, Positive-QTOF	splash10-052f-9000000000-1345c37cc07151115d42	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl dodecanoate 10V, Negative-QTOF	splash10-001i-0190000000-596bd2d8a4443e0ebd63	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl dodecanoate 20V, Negative-QTOF	splash10-001i-3790000000-5e8a6c9b885ba95b1968	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hexyl dodecanoate 40V, Negative-QTOF	splash10-052g-2900000000-743ce77aeefbcc61bc9b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Saliva

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	20809147	details
Saliva	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Not Specified	Normal	24421258	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

94454

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

Harada E, Nakagawa J, Asano T, Taoka M, Sorimachi H, Ito Y, Aigaki T, Matsuo T: Functional evolution of duplicated odorant-binding protein genes, Obp57d and Obp57e, in Drosophila. PLoS One. 2012;7(1):e29710. doi: 10.1371/journal.pone.0029710. Epub 2012 Jan 6. [PubMed:22238638 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Wikipedia [Link]

Showing metabocard for Hexyl dodecanoate (HMDB0061946)

MOL for HMDB0061946 (Hexyl dodecanoate)

3D MOL for HMDB0061946 (Hexyl dodecanoate)

3D SDF for HMDB0061946 (Hexyl dodecanoate)

3D-SDF for HMDB0061946 (Hexyl dodecanoate)

PDB for HMDB0061946 (Hexyl dodecanoate)

3D PDB for HMDB0061946 (Hexyl dodecanoate)

SMILES for HMDB0061946 (Hexyl dodecanoate)

INCHI for HMDB0061946 (Hexyl dodecanoate)

Structure for HMDB0061946 (Hexyl dodecanoate)

3D Structure for HMDB0061946 (Hexyl dodecanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra