Showing metabocard for 2-Phenylethyl acetate (MMDBc0001453)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 19:40:30 UTC
Update Date2024-04-30 19:33:50 UTC
Metabolite IDMMDBc0001453
Metabolite Identification
Common Name2-Phenylethyl acetate
Description2-Phenylethyl acetate, also known as 2-phenethyl acetic acid or benzylcarbinyl acetate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl acetate is a sweet, floral, and fruity tasting compound. 2-Phenylethyl acetate is found, on average, in the highest concentration within ceylon cinnamons and cloves. 2-Phenylethyl acetate has also been detected, but not quantified, in several different foods, such as butternuts, eggplants, turmerics, radish (var.), and pili nuts. This could make 2-phenylethyl acetate a potential biomarker for the consumption of these foods. The acetate ester of 2-phenylethanol.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000564af371ddd0>


  Mrv1652305261923552D          

 12 12  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000564af371ddd0>

HMDB0033945
     RDKit          3D
2-Phenylethyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8087    0.4025    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    0.7291   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    1.6321   -1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.0742    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    0.3598   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.5484    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.3987    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.0725   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -0.8676   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    0.0360   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    0.7030    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.5027    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.5721   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    0.2436    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    1.2208    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190    0.1552   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    1.4181   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -0.4132    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.6215    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.7577   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -1.4094   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.1456   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    1.4208    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    1.0770    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x0000564af371ddd0>


  Mrv1652305261923552D          

 12 12  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001453

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

> <INCHI_KEY>
MDHYEMXUFSJLGV-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.15870160010549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenylethyl acetate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.9356826639999998

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9945288053305985

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.78040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenethyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x0000564af371ddd0>

HMDB0033945
     RDKit          3D
2-Phenylethyl acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8087    0.4025    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4312    0.7291   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482    1.6321   -1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    0.0742    0.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    0.3598   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.5484    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622   -0.3987    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.0725   -0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -0.8676   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    0.0360   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    0.7030    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173    0.5027    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -0.5721   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923    0.2436    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083    1.2208    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190    0.1552   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    1.4181   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -0.4132    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214   -1.6215    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335   -1.7577   -1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -1.4094   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1263    0.1456   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0186    1.4208    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    1.0770    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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PDB for #<Metabolite:0x0000564af371ddd0>

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    8   10                                                       
CONECT    8    7   12                                                       
CONECT    9    1   11   12                                                  
CONECT   10    5    6    7                                                  
CONECT   11    9                                                            
CONECT   12    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x0000564af371ddd0>

COMPND    HMDB0033945
HETATM    1  C1  UNL     1       4.809   0.402   0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.431   0.729  -0.178  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.248   1.632  -1.037  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.309   0.074   0.259  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.999   0.360  -0.198  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.036  -0.548   0.495  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.362  -0.399   0.149  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.014  -1.072  -0.861  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.340  -0.868  -1.118  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.100   0.036  -0.368  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.452   0.703   0.633  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.117   0.503   0.898  1.00  0.00           C  
HETATM   13  H1  UNL     1       5.128  -0.572  -0.110  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.792   0.244   1.435  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.508   1.221   0.141  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.919   0.155  -1.307  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.822   1.418  -0.056  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.150  -0.413   1.592  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.321  -1.622   0.312  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.433  -1.758  -1.427  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.820  -1.409  -1.913  1.00  0.00           H  
HETATM   22  H10 UNL     1      -5.126   0.146  -0.623  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.019   1.421   1.242  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.690   1.077   1.711  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8    8   12
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   24
END
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SMILES for #<Metabolite:0x0000564af371ddd0>

CC(=O)OCCC1=CC=CC=C1
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INCHI for #<Metabolite:0x0000564af371ddd0>

InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
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Synonyms
ValueSource
2-Phenethyl acetateChEBI
Acetic acid beta-phenylethyl esterChEBI
Acetic acid, 2-phenylethyl esterChEBI
Acetic acid, phenethyl esterChEBI
Benzylcarbinyl acetateChEBI
beta-Phenethyl acetateChEBI
beta-Phenylethyl acetateChEBI
Phenethyl alcohol, acetateChEBI
2-Phenethyl acetic acidGenerator
Acetate b-phenylethyl esterGenerator
Acetate beta-phenylethyl esterGenerator
Acetate β-phenylethyl esterGenerator
Acetic acid b-phenylethyl esterGenerator
Acetic acid β-phenylethyl esterGenerator
Acetate, 2-phenylethyl esterGenerator
Acetate, phenethyl esterGenerator
Benzylcarbinyl acetic acidGenerator
b-Phenethyl acetateGenerator
b-Phenethyl acetic acidGenerator
beta-Phenethyl acetic acidGenerator
Β-phenethyl acetateGenerator
Β-phenethyl acetic acidGenerator
b-Phenylethyl acetateGenerator
b-Phenylethyl acetic acidGenerator
beta-Phenylethyl acetic acidGenerator
Β-phenylethyl acetateGenerator
Β-phenylethyl acetic acidGenerator
Phenethyl alcohol, acetic acidGenerator
2-Phenylethyl acetic acidGenerator
2-Phenylethyl acetate, 9ciHMDB
Acetic acid beta -phenylethyl esterHMDB
beta -Phenethyl acetateHMDB
beta -Phenylethyl acetateHMDB
Ethanol, 2-phenyl-, acetateHMDB
FEMA 2857HMDB
Phenethyl acetateHMDB
Phenylethyl acetateHMDB
Phenylethyl acetate-betaHMDB
2-Phenylethyl acetateChEBI
Phenethyl acetic acidGenerator
Molecular FormulaC10H12O2
Average Mass164.2011
Monoisotopic Mass164.083729628
IUPAC Name2-phenylethyl acetate
Traditional Namephenethyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI KeyMDHYEMXUFSJLGV-UHFFFAOYSA-N