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Showing metabocard for 1-Phenylethyl formate (HMDB0037715)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:26 UTC
Update Date2023-02-21 17:25:58 UTC
HMDB IDHMDB0037715
Secondary Accession Numbers
  • HMDB37715
Metabolite Identification
Common Name1-Phenylethyl formate
Description1-Phenylethyl formate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl formate is a floral, gardenia, and green tasting compound. Based on a literature review very few articles have been published on 1-Phenylethyl formate.
Structure
Data?1677000358
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037715 (1-Phenylethyl formate)

  Mrv0541 05061309582D          

 11 11  0  0  0  0            999 V2000
    1.4289    2.4750    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    0.8250    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
    0.7145    2.0625    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  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 HMDB0037715 (1-Phenylethyl formate)

HMDB0037715
     RDKit          3D
1-Phenylethyl formate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.3613   -1.6500   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.2058   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    0.0329    0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.9581    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    1.5788    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    0.0653   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    0.8091   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    1.0284   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.5280    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032   -0.2100    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -0.4429    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727   -1.7432   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.8883   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -2.3547    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.4310   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    1.1580    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.2064   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134    1.6158   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    0.7251    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -0.6218    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -1.0204    1.6631 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
  2  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
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 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 HMDB0037715 (1-Phenylethyl formate)

  Mrv0541 05061309582D          

 11 11  0  0  0  0            999 V2000
    1.4289    2.4750    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
    0.0000    0.8250    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
    0.7145    2.0625    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
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037715

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-8(11-7-10)9-5-3-2-4-6-9/h2-8H,1H3

> <INCHI_KEY>
RUDZCBJWUDOPTP-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.672307289341749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylethyl formate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.0148977756666664

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.836516866578942

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.953700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylethyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037715 (1-Phenylethyl formate)

HMDB0037715
     RDKit          3D
1-Phenylethyl formate
 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.3613   -1.6500   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.2058   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171    0.0329    0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.9581    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    1.5788    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    0.0653   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    0.8091   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    1.0284   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8838    0.5280    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032   -0.2100    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -0.4429    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727   -1.7432   -1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4732   -1.8883   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -2.3547    0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.4310   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    1.1580    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    1.2064   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8134    1.6158   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    0.7251    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6735   -0.6218    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719   -1.0204    1.6631 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
  2  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
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  4 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 HMDB0037715 (1-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       2.667   4.620   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7   10   11                                                       
CONECT    8    1    9   11                                                  
CONECT    9    5    6    8                                                  
CONECT   10    7                                                            
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 HMDB0037715 (1-Phenylethyl formate)

COMPND    HMDB0037715
HETATM    1  C1  UNL     1      -1.361  -1.650  -0.748  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.214  -0.206  -0.333  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.817   0.033   0.942  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.836   0.958   1.113  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.196   1.579   0.057  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.238   0.065  -0.155  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.923   0.809  -1.094  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.266   1.028  -0.877  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.884   0.528   0.222  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.203  -0.210   1.153  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.856  -0.443   0.957  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.273  -1.743  -1.373  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.473  -1.888  -1.381  1.00  0.00           H  
HETATM   14  H3  UNL     1      -1.339  -2.355   0.095  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.665   0.431  -1.117  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.311   1.158   2.069  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.416   1.206  -1.974  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.813   1.616  -1.615  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.942   0.725   0.353  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.674  -0.622   2.041  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.272  -1.020   1.663  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    6   15
CONECT    3    4
CONECT    4    5    5   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 HMDB0037715 (1-Phenylethyl formate)

CC(OC=O)C1=CC=CC=C1
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INCHI for HMDB0037715 (1-Phenylethyl formate)

InChI=1S/C9H10O2/c1-8(11-7-10)9-5-3-2-4-6-9/h2-8H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Phenylethyl formic acidGenerator
a-Methylbenzyl formateHMDB
alpha-Methylbenzyl formateHMDB
Benzenemethanol, alpha-methyl-, formateHMDB
Benzyl alcohol, alpha-methyl-, formateHMDB
FEMA 2688HMDB
Styralyl formateHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name1-phenylethyl formate
Traditional Name1-phenylethyl formate
CAS Registry Number7775-38-4
SMILES
CC(OC=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O2/c1-8(11-7-10)9-5-3-2-4-6-9/h2-8H,1H3
InChI KeyRUDZCBJWUDOPTP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • 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 locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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 IDFDB016844
KNApSAcK IDNot Available
Chemspider ID307171
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound346286
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .