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Showing metabocard for 2-Phenylethyl formate (HMDB0040428)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:15 UTC
Update Date2023-02-21 17:28:15 UTC
HMDB IDHMDB0040428
Secondary Accession Numbers
  • HMDB40428
Metabolite Identification
Common Name2-Phenylethyl formate
Description2-Phenylethyl formate, also known as 2-phenethyl methanoate or benzylcarbinyl formate, 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 formate is a bitter, green, and herbal tasting compound. 2-Phenylethyl formate is found, on average, in the highest concentration within bilberries (Vaccinium myrtillus). This could make 2-phenylethyl formate a potential biomarker for the consumption of these foods. 2-Phenylethyl formate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Phenylethyl formate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040428 (2-Phenylethyl formate)

  Mrv0541 05061311502D          

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040428 (2-Phenylethyl formate)

HMDB0040428
     RDKit          3D
2-Phenylethyl formate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.8319    1.3645    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    0.8000    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    0.0384    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.0932   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -0.9836   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -0.4571   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    0.3530   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    0.8070   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    0.4660    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -0.3464    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.7840    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    0.9106    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -0.6214   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    0.8650   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -1.9706   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -1.1969   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.6338   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.4440   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.8374    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -0.6343    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -1.4321    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0040428 (2-Phenylethyl formate)

  Mrv0541 05061311502D          

 11 11  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040428

> <DATABASE_NAME>
hmdb

> <SMILES>
O=COCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2

> <INCHI_KEY>
IKDIJXDZEYHZSD-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.006570972409875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylethyl formate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.886983956

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.817178464601194

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.2899

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenylethyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040428 (2-Phenylethyl formate)

HMDB0040428
     RDKit          3D
2-Phenylethyl formate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.8319    1.3645    0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    0.8000    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    0.0384    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -0.0932   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -0.9836   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -0.4571   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    0.3530   -1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521    0.8070   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021    0.4660    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -0.3464    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.7840    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1334    0.9106    2.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -0.6214   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    0.8650   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -1.9706   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961   -1.1969   -1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1338    0.6338   -2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.4440   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.8374    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041   -0.6343    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2541   -1.4321    1.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0040428 (2-Phenylethyl formate)

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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    7    9                                                       
CONECT    7    6   11                                                       
CONECT    8   10   11                                                       
CONECT    9    4    5    6                                                  
CONECT   10    8                                                            
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0040428 (2-Phenylethyl formate)

COMPND    HMDB0040428
HETATM    1  O1  UNL     1       3.832   1.364   0.574  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.035   0.800   1.366  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.034   0.038   0.811  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.921  -0.093  -0.608  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.733  -0.984  -0.862  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.525  -0.457  -0.335  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.380   0.353  -1.035  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.552   0.807  -0.458  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.902   0.466   0.830  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.049  -0.346   1.539  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.899  -0.784   0.954  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.133   0.911   2.456  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.837  -0.621  -0.945  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.878   0.865  -1.117  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.918  -1.971  -0.390  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.696  -1.197  -1.968  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.134   0.634  -2.037  1.00  0.00           H  
HETATM   18  H7  UNL     1      -3.180   1.444  -1.070  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.838   0.837   1.271  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.304  -0.634   2.569  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.254  -1.432   1.569  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6    7    7   11
CONECT    7    8   17
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0040428 (2-Phenylethyl formate)

O=COCCC1=CC=CC=C1
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INCHI for HMDB0040428 (2-Phenylethyl formate)

InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name2-phenylethyl formate
Traditional Name2-phenylethyl formate
CAS Registry Number104-62-1
SMILES
O=COCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChI KeyIKDIJXDZEYHZSD-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point226.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.876 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020161
KNApSAcK IDNot Available
Chemspider ID7425
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7711
PDB IDNot Available
ChEBI ID87417
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026431
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .