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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:56 UTC

Update Date

2022-03-07 02:53:21 UTC

HMDB ID

HMDB0032464

Secondary Accession Numbers

HMDB32464

Metabolite Identification

Common Name

Phenethyl decanoate

Description

Phenethyl 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 significant number of articles have been published on Phenethyl decanoate.

Structure

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

HMDB0032464
     RDKit          3D
Phenethyl decanoate
 48 48  0  0  0  0  0  0  0  0999 V2000
   -6.7565    1.6278   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202    0.7483    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348    0.0296    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    0.9789    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    0.3332    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.5645   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -1.1606    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -2.0413   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -2.7017   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -1.7000   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -0.9680    0.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -1.5402   -1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -0.6057   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -0.8009    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402    0.2738    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    1.4938    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.5095    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323    2.2787    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274    1.0526   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756    0.0707   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    2.4304   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7208    2.1551   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533    1.0682   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690   -0.0364   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3304    1.3267    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693   -0.6454   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174   -0.5688    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    1.6960    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169    1.6101   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -0.2793    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    1.1317    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -1.4281   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.0142   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.7523    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.3345    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -1.4168   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -2.8157   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -3.4136    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -3.3267   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.4524   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -0.7399   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.7865    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -1.7993    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    1.6510    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    3.4675    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    3.0472    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5923    0.8797   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -0.9010   -0.8069 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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  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
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
M  END


  Mrv0541 05061306312D          

 20 20  0  0  0  0            999 V2000
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032464

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC(=O)OCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-11-14-18(19)20-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3

> <INCHI_KEY>
DDMQLUJPAGWJOB-UHFFFAOYSA-N

> <FORMULA>
C18H28O2

> <MOLECULAR_WEIGHT>
276.4137

> <EXACT_MASS>
276.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
34.63141186799231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethyl decanoate

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
5.748199165999999

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033445390120482

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.61429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032464
     RDKit          3D
Phenethyl decanoate
 48 48  0  0  0  0  0  0  0  0999 V2000
   -6.7565    1.6278   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202    0.7483    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348    0.0296    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    0.9789    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    0.3332    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.5645   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -1.1606    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -2.0413   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -2.7017   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -1.7000   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -0.9680    0.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -1.5402   -1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -0.6057   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -0.8009    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402    0.2738    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    1.4938    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.5095    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323    2.2787    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274    1.0526   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756    0.0707   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    2.4304   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7208    2.1551   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533    1.0682   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690   -0.0364   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3304    1.3267    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693   -0.6454   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174   -0.5688    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    1.6960    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169    1.6101   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -0.2793    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    1.1317    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -1.4281   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.0142   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.7523    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.3345    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -1.4168   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -2.8157   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -3.4136    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -3.3267   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.4524   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -0.7399   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.7865    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -1.7993    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    1.6510    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    3.4675    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    3.0472    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5923    0.8797   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -0.9010   -0.8069 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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  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
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  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       8.002  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.005  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      21.339  13.860   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   11                                                       
CONECT    8    9   10                                                       
CONECT    9    8   12                                                       
CONECT   10    8   13                                                       
CONECT   11    7   14                                                       
CONECT   12    9   17                                                       
CONECT   13   10   17                                                       
CONECT   14   11   18                                                       
CONECT   15   16   17                                                       
CONECT   16   15   20                                                       
CONECT   17   12   13   15                                                  
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0032464
HETATM    1  C1  UNL     1      -6.756   1.628  -1.189  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.920   0.748   0.035  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.635   0.030   0.377  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.514   0.979   0.666  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.214   0.333   1.011  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.672  -0.565  -0.084  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.335  -1.161   0.350  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.846  -2.041  -0.772  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.466  -2.702  -0.481  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.526  -1.700  -0.254  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.563  -0.968   0.742  1.00  0.00           O  
HETATM   12  O2  UNL     1       2.560  -1.540  -1.191  1.00  0.00           O  
HETATM   13  C11 UNL     1       3.581  -0.606  -1.016  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.411  -0.801   0.223  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.440   0.274   0.234  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.180   1.494   0.826  1.00  0.00           C  
HETATM   17  C15 UNL     1       6.106   2.510   0.862  1.00  0.00           C  
HETATM   18  C16 UNL     1       7.332   2.279   0.279  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.627   1.053  -0.329  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.676   0.071  -0.341  1.00  0.00           C  
HETATM   21  H1  UNL     1      -6.009   2.430  -1.025  1.00  0.00           H  
HETATM   22  H2  UNL     1      -7.721   2.155  -1.339  1.00  0.00           H  
HETATM   23  H3  UNL     1      -6.553   1.068  -2.101  1.00  0.00           H  
HETATM   24  H4  UNL     1      -7.669  -0.036  -0.233  1.00  0.00           H  
HETATM   25  H5  UNL     1      -7.330   1.327   0.862  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.369  -0.645  -0.440  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.817  -0.569   1.285  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.748   1.696   1.479  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.317   1.610  -0.246  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.293  -0.279   1.942  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.466   1.132   1.188  1.00  0.00           H  
HETATM   32  H12 UNL     1      -3.351  -1.428  -0.276  1.00  0.00           H  
HETATM   33  H13 UNL     1      -2.533   0.014  -1.012  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.433  -1.752   1.266  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.615  -0.334   0.522  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.777  -1.417  -1.688  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.632  -2.816  -0.989  1.00  0.00           H  
HETATM   38  H18 UNL     1       0.373  -3.414   0.372  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.725  -3.327  -1.364  1.00  0.00           H  
HETATM   40  H20 UNL     1       3.231   0.452  -1.118  1.00  0.00           H  
HETATM   41  H21 UNL     1       4.295  -0.740  -1.883  1.00  0.00           H  
HETATM   42  H22 UNL     1       3.817  -0.787   1.163  1.00  0.00           H  
HETATM   43  H23 UNL     1       4.920  -1.799   0.212  1.00  0.00           H  
HETATM   44  H24 UNL     1       4.214   1.651   1.275  1.00  0.00           H  
HETATM   45  H25 UNL     1       5.929   3.467   1.317  1.00  0.00           H  
HETATM   46  H26 UNL     1       8.095   3.047   0.281  1.00  0.00           H  
HETATM   47  H27 UNL     1       8.592   0.880  -0.785  1.00  0.00           H  
HETATM   48  H28 UNL     1       6.868  -0.901  -0.807  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   11   12
CONECT   12   13
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   16   20
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   19   46
CONECT   19   20   20   47
CONECT   20   48
END

HMDB0032464
     RDKit          3D
Phenethyl decanoate
 48 48  0  0  0  0  0  0  0  0999 V2000
   -6.7565    1.6278   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202    0.7483    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348    0.0296    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5135    0.9789    0.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    0.3332    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -0.5645   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -1.1606    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -2.0413   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -2.7017   -0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5258   -1.7000   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626   -0.9680    0.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597   -1.5402   -1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -0.6057   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -0.8009    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402    0.2738    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796    1.4938    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    2.5095    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323    2.2787    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274    1.0526   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756    0.0707   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0089    2.4304   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7208    2.1551   -1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533    1.0682   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6690   -0.0364   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3304    1.3267    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3693   -0.6454   -0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8174   -0.5688    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476    1.6960    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169    1.6101   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2928   -0.2793    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662    1.1317    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513   -1.4281   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.0142   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.7523    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -0.3345    0.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7774   -1.4168   -1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -2.8157   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3729   -3.4136    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -3.3267   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.4524   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -0.7399   -1.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.7865    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -1.7993    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2137    1.6510    1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    3.4675    1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946    3.0472    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5923    0.8797   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -0.9010   -0.8069 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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  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
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phenethyl decanoic acid	Generator
2-Phenylethyl decanoate	HMDB
Decanoic acid, 2-phenylethyl ester	HMDB
Phenylethyl N-decanoate	HMDB
2-Phenylethyl decanoic acid	Generator

Chemical Formula

C₁₈H₂₈O₂

Average Molecular Weight

276.4137

Monoisotopic Molecular Weight

276.20893014

IUPAC Name

2-phenylethyl decanoate

Traditional Name

2-phenylethyl decanoate

CAS Registry Number

61810-55-7

SMILES

CCCCCCCCCC(=O)OCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C18H28O2/c1-2-3-4-5-6-7-11-14-18(19)20-16-15-17-12-9-8-10-13-17/h8-10,12-13H,2-7,11,14-16H2,1H3

InChI Key

DDMQLUJPAGWJOB-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
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0032464)
Cell membrane (HMDB: HMDB0032464)

Biofluid or Excreta

Urine (HMDB: HMDB0032464)

Cellular substructure

Extracellular (HMDB: HMDB0032464)
Membrane (HMDB: HMDB0032464)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032464)

Source

Endogenous

Endogenous (HMDB: HMDB0032464)

Animal

Animal (HMDB: HMDB0032464)

Exogenous

Food

Food (HMDB: HMDB0032464)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0032464)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0032464)

Cellular process

Cell signaling (HMDB: HMDB0032464)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0032464)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0032464)

Nutrient

Nutrient (HMDB: HMDB0032464)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032464)

Emulsifier (HMDB: HMDB0032464)

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	0.00019 g/L	ALOGPS
logP	6.29	ALOGPS
logP	5.75	ChemAxon
logS	-6.2	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	83.61 m³·mol⁻¹	ChemAxon
Polarizability	34.63 Å³	ChemAxon
Number of Rings	1	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]+	170.175	31661259
DarkChem	[M-H]-	169.737	31661259
DeepCCS	[M+H]+	171.227	30932474
DeepCCS	[M-H]-	168.753	30932474
DeepCCS	[M-2H]-	202.816	30932474
DeepCCS	[M+Na]+	179.105	30932474
AllCCS	[M+H]+	170.4	32859911
AllCCS	[M+H-H2O]+	167.4	32859911
AllCCS	[M+NH4]+	173.3	32859911
AllCCS	[M+Na]+	174.1	32859911
AllCCS	[M-H]-	173.6	32859911
AllCCS	[M+Na-2H]-	174.5	32859911
AllCCS	[M+HCOO]-	175.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenethyl decanoate	CCCCCCCCCC(=O)OCCC1=CC=CC=C1	2617.6	Standard polar	33892256
Phenethyl decanoate	CCCCCCCCCC(=O)OCCC1=CC=CC=C1	1998.5	Standard non polar	33892256
Phenethyl decanoate	CCCCCCCCCC(=O)OCCC1=CC=CC=C1	2056.6	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 - Phenethyl decanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9610000000-c10a873e1803ff0ebce8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl 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 - Phenethyl decanoate 10V, Positive-QTOF	splash10-056r-0980000000-253f06f6757710687930	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl decanoate 20V, Positive-QTOF	splash10-0a4i-2900000000-cc27008d602bb4321471	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl decanoate 40V, Positive-QTOF	splash10-0a4l-9400000000-6723ee50575b2c58970d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl decanoate 10V, Negative-QTOF	splash10-0fb9-0960000000-e6c665c86b6f48e1f541	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl decanoate 20V, Negative-QTOF	splash10-0fk9-1910000000-5a1d80923c530b7f32bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl decanoate 40V, Negative-QTOF	splash10-0f96-9600000000-605bca28131a9e5d9e87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl decanoate 10V, Positive-QTOF	splash10-0a6r-6950000000-f5a5aa88ffec595d7321	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl decanoate 20V, Positive-QTOF	splash10-0abc-8910000000-81ab725aa151eaf1e250	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl decanoate 40V, Positive-QTOF	splash10-0a4l-9300000000-5c7a7de1dc08e001af43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl decanoate 10V, Negative-QTOF	splash10-004i-1290000000-1f5b1761e12f06cb9b39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl decanoate 20V, Negative-QTOF	splash10-00bc-6930000000-eebdcaf8c7ba317c905d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl decanoate 40V, Negative-QTOF	splash10-0006-9800000000-5cdaec73f9e38958b2c0	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010066

KNApSAcK ID

Not Available

Chemspider ID

101044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

112733

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
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Showing metabocard for Phenethyl decanoate (HMDB0032464)

MOL for HMDB0032464 (Phenethyl decanoate)

3D MOL for HMDB0032464 (Phenethyl decanoate)

3D SDF for HMDB0032464 (Phenethyl decanoate)

3D-SDF for HMDB0032464 (Phenethyl decanoate)

PDB for HMDB0032464 (Phenethyl decanoate)

3D PDB for HMDB0032464 (Phenethyl decanoate)

SMILES for HMDB0032464 (Phenethyl decanoate)

INCHI for HMDB0032464 (Phenethyl decanoate)

Structure for HMDB0032464 (Phenethyl decanoate)

3D Structure for HMDB0032464 (Phenethyl decanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra