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Showing metabocard for Ethyl 3-phenylpropanoate (HMDB0040411)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:57:03 UTC
Update Date2023-02-21 17:28:14 UTC
HMDB IDHMDB0040411
Secondary Accession Numbers
  • HMDB40411
Metabolite Identification
Common NameEthyl 3-phenylpropanoate
DescriptionEthyl 3-phenylpropanoate 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 Ethyl 3-phenylpropanoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040411 (Ethyl 3-phenylpropanoate)

  Mrv1652305271900112D          

 13 13  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for HMDB0040411 (Ethyl 3-phenylpropanoate)

HMDB0040411
     RDKit          3D
Ethyl 3-phenylpropanoate
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.6810    0.5580   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -0.6376   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -0.5072   -1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.3365   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.3019    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -0.2025   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -0.0350    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    0.1108    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    1.3186    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    1.3685    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    0.2272   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -0.9940    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -1.0331    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    0.5564   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984    0.4311    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.5214   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.5381   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -0.7831   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.1408   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.6052   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    0.8372    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -0.9279    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    2.2288    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    2.3373   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    0.2699   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -1.9139    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -2.0191    0.5343 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
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3D SDF for HMDB0040411 (Ethyl 3-phenylpropanoate)

  Mrv1652305271900112D          

 13 13  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040411

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

> <INCHI_KEY>
JAGZUIGGHGTFHO-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.2277

> <EXACT_MASS>
178.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.231211314453976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-phenylpropanoate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.5582647809999997

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.035767219820209

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.484300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl B-phenylpropionate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040411 (Ethyl 3-phenylpropanoate)

HMDB0040411
     RDKit          3D
Ethyl 3-phenylpropanoate
 27 27  0  0  0  0  0  0  0  0999 V2000
    4.6810    0.5580   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -0.6376   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -0.5072   -1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.3365   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -0.3019    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -0.2025   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -0.0350    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229    0.1108    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    1.3186    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    1.3685    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    0.2272   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -0.9940    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -1.0331    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    0.5564   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984    0.4311    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    1.5214   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.5381   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -0.7831   -1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -1.1408   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.6052   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1090    0.8372    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -0.9279    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    2.2288    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    2.3373   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7448    0.2699   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6290   -1.9139    0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -2.0191    0.5343 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
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PDB for HMDB0040411 (Ethyl 3-phenylpropanoate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   13                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    6    7    8                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13    2   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0040411 (Ethyl 3-phenylpropanoate)

COMPND    HMDB0040411
HETATM    1  C1  UNL     1       4.681   0.558  -0.053  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.127  -0.638  -0.791  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.776  -0.507  -1.113  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.756  -0.336  -0.187  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.121  -0.302   1.031  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.329  -0.202  -0.589  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.485  -0.035   0.655  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.923   0.111   0.425  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.556   1.319   0.237  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.905   1.369   0.026  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.666   0.227  -0.004  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.052  -0.994   0.182  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.695  -1.033   0.393  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.790   0.556  -0.202  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.498   0.431   1.017  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.325   1.521  -0.469  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.343  -1.538  -0.157  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.688  -0.783  -1.738  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.003  -1.141  -1.121  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.238   0.605  -1.310  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.109   0.837   1.227  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.328  -0.928   1.294  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.956   2.229   0.260  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.370   2.337  -0.118  1.00  0.00           H  
HETATM   25  H12 UNL     1      -5.745   0.270  -0.173  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.629  -1.914   0.163  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.256  -2.019   0.534  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   27
END
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SMILES for HMDB0040411 (Ethyl 3-phenylpropanoate)

CCOC(=O)CCC1=CC=CC=C1
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INCHI for HMDB0040411 (Ethyl 3-phenylpropanoate)

InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 3-phenylpropanoic acidGenerator
Benzenepropanoic acid, ethyl esterHMDB
Ethyl 3-phenylpropionateHMDB
Ethyl 3-phenylproprionateHMDB
Ethyl benzenepropanoateHMDB
Ethyl dihydrocinnamateHMDB
Ethyl hydrocinnamateHMDB
EthylhydrocinnamoateHMDB
Ethylphenyl propanoateHMDB
FEMA 2455HMDB
Hydrocinnamic acid, ethyl esterHMDB
Hydrocinnamic acid, ethyl ester (8ci)HMDB
Vanilglycolic acidHMDB
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Nameethyl 3-phenylpropanoate
Traditional Nameethyl B-phenylpropionate
CAS Registry Number2021-28-5
SMILES
CCOC(=O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChI KeyJAGZUIGGHGTFHO-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point247.00 to 249.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.22 mg/mL at 25 °CNot Available
LogP2.73Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020143
KNApSAcK IDC00053032
Chemspider ID15409
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16237
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023091
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.