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Showing metabocard for 1-Phenyl-1-propanone (HMDB0032623)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:50 UTC
Update Date2023-02-21 17:22:31 UTC
HMDB IDHMDB0032623
Secondary Accession Numbers
  • HMDB32623
Metabolite Identification
Common Name1-Phenyl-1-propanone
Description1-Phenyl-1-propanone, also known as ethyl phenyl ketone or phenyl ethyl ketone, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-Phenyl-1-propanone is a hawthorn and lilac tasting compound. 1-Phenyl-1-propanone has been detected, but not quantified in, several different foods, such as coffee and coffee products, arabica coffees (Coffea arabica), robusta coffees (Coffea canephora), black tea, and red tea. This could make 1-phenyl-1-propanone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1-Phenyl-1-propanone.
Structure
Data?1677000151
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032623 (1-Phenyl-1-propanone)

  Mrv1652304272018582D          

 10 10  0  0  0  0            999 V2000
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032623 (1-Phenyl-1-propanone)

HMDB0032623
     RDKit          3D
1-Phenyl-1-propanone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.3630    0.1208   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.5304    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.6124   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -1.8022   -0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -0.3434   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    0.9420    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    1.1476    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.1041   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -1.1722   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -1.3798   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -0.5737   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    1.0561   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -0.2375    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    1.2089   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    1.1196    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    1.7510    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    2.1825    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    0.3420    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -2.0015   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -2.3825   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0032623 (1-Phenyl-1-propanone)

  Mrv1652304272018582D          

 10 10  0  0  0  0            999 V2000
   -2.8876    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032623

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

> <INCHI_KEY>
KRIOVPPHQSLHCZ-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.156687491307224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylpropan-1-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.2314291816666665

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.686818612728892

> <JCHEM_PKA_STRONGEST_BASIC>
-7.441534711163113

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.087700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propiophenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032623 (1-Phenyl-1-propanone)

HMDB0032623
     RDKit          3D
1-Phenyl-1-propanone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.3630    0.1208   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    0.5304    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -0.6124   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -1.8022   -0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -0.3434   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    0.9420    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    1.1476    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.1041   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -1.1722   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -1.3798   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5782   -0.5737   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    1.0561   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7521   -0.2375    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    1.2089   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    1.1196    0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    1.7510    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6133    2.1825    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2433    0.3420    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -2.0015   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -2.3825   -0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
M  END
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PDB for HMDB0032623 (1-Phenyl-1-propanone)

HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -5.390   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.080   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.850  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    9                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    8                                                       
CONECT    8    6    7    9                                                  
CONECT    9    2    8   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032623 (1-Phenyl-1-propanone)

COMPND    HMDB0032623
HETATM    1  C1  UNL     1      -3.363   0.121  -0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.925   0.530   0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.994  -0.612  -0.099  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.366  -1.802  -0.213  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.439  -0.343  -0.068  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.925   0.942   0.056  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.297   1.148   0.081  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.193   0.104  -0.014  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.714  -1.172  -0.137  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.367  -1.380  -0.162  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.578  -0.574  -0.866  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.957   1.056  -0.255  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.752  -0.237   0.939  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.730   1.209  -0.856  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.735   1.120   0.920  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.215   1.751   0.130  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.613   2.182   0.180  1.00  0.00           H  
HETATM   18  H8  UNL     1       4.243   0.342   0.013  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.421  -2.002  -0.212  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.971  -2.383  -0.258  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   20
END
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SMILES for HMDB0032623 (1-Phenyl-1-propanone)

CCC(=O)C1=CC=CC=C1
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INCHI for HMDB0032623 (1-Phenyl-1-propanone)

InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Phenyl-propan-1-oneChEBI
1-Phenylpropan-1-oneChEBI
Ethyl phenyl ketoneChEBI
Phenyl ethyl ketoneChEBI
PropionphenoneChEBI
PropionylbenzeneChEBI
1-PhenylpropanoneHMDB
1-PROPANONE,1-phenyl propiophenoneHMDB
BenzoylethaneHMDB
FEMA 3469HMDB
Ketone, ethyl phenylHMDB
PhenetolHMDB
PropiophenoneHMDB
1-Phenyl-1-propanoneChEBI
Chemical FormulaC9H10O
Average Molecular Weight134.1751
Monoisotopic Molecular Weight134.073164942
IUPAC Name1-phenylpropan-1-one
Traditional Namepropiophenone
CAS Registry Number93-55-0
SMILES
CCC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI KeyKRIOVPPHQSLHCZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Phenylpropane
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point19 - 20 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility2 mg/mL at 20 °CNot Available
LogP2.19Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010567
KNApSAcK IDNot Available
Chemspider ID6881
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropiophenone
METLIN IDNot Available
PubChem Compound7148
PDB IDI1E
ChEBI ID425902
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1434091
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.. .