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Showing metabocard for p-Ethylpropiophenone (HMDB0302433)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:44:38 UTC
Update Date2021-09-23 17:44:38 UTC
HMDB IDHMDB0302433
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Ethylpropiophenone
DescriptionP-ethylpropiophenone is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. P-ethylpropiophenone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). P-ethylpropiophenone can be found in tea, which makes P-ethylpropiophenone a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302433 (p-Ethylpropiophenone)


  Mrv0541 05041405362D          

 12 12  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    1.4289    2.4750    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
    0.7145   -0.4125    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    2.0625    0.0000 C   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  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0302433 (p-Ethylpropiophenone)

HMDB0302433
     RDKit          3D
p-Ethylpropiophenone
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7948   -0.9083   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    0.0594    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.9727   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    2.0371   -0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    0.6998    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    1.5945   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    1.3568   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.2025    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900   -0.0195    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -0.7602   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -0.7138    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -0.4527    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.2072   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -0.4656   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -1.8528   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    0.6162    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -0.5127    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    2.5263   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    2.1033   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -0.6411    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.9708    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -1.2820   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -0.0647   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -1.4628   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -1.6226    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -1.1734    1.1307 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  1  0
  8 11  1  0
 11 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0302433 (p-Ethylpropiophenone)


  Mrv0541 05041405362D          

 12 12  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    1.4289    2.4750    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
    0.7145   -0.4125    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    2.0625    0.0000 C   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  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302433

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
VGQRIILEZYZAOE-UHFFFAOYSA-N

> <FORMULA>
C11H14O

> <MOLECULAR_WEIGHT>
162.2283

> <EXACT_MASS>
162.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.350848024839312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-ethylphenyl)propan-1-one

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.1894192360000004

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.815344384625295

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4328836699283585

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.7299

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-ethylphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302433 (p-Ethylpropiophenone)

HMDB0302433
     RDKit          3D
p-Ethylpropiophenone
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.7948   -0.9083   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    0.0594    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    0.9727   -0.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    2.0371   -0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967    0.6998    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    1.5945   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4151    1.3568   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253    0.2025    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900   -0.0195    0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -0.7602   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -0.7138    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4697   -0.4527    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.2072   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -0.4656   -1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -1.8528   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    0.6162    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -0.5127    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    2.5263   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    2.1033   -0.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -0.6411    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678    0.9708    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -1.2820   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -0.0647   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1437   -1.4628   -0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -1.6226    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -1.1734    1.1307 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  1  0
  8 11  1  0
 11 12  2  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0302433 (p-Ethylpropiophenone)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    9                                                       
CONECT    4    2   11                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    3    5    6                                                  
CONECT   10    7    8   11                                                  
CONECT   11    4   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0302433 (p-Ethylpropiophenone)

COMPND    HMDB0302433
HETATM    1  C1  UNL     1       3.795  -0.908  -0.705  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.366   0.059   0.374  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.312   0.973  -0.057  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.624   2.037  -0.650  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.897   0.700   0.174  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.077   1.594  -0.235  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.415   1.357  -0.032  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.825   0.203   0.593  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.290  -0.020   0.793  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.882  -0.760  -0.399  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.888  -0.714   1.016  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.470  -0.453   0.800  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.840  -1.207  -0.490  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.771  -0.466  -1.707  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.204  -1.853  -0.674  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.304   0.616   0.683  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.088  -0.513   1.273  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.224   2.526  -0.738  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.156   2.103  -0.377  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.506  -0.641   1.680  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.768   0.971   0.857  1.00  0.00           H  
HETATM   22  H10 UNL     1      -4.780  -1.282  -0.067  1.00  0.00           H  
HETATM   23  H11 UNL     1      -4.167  -0.065  -1.214  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.144  -1.463  -0.845  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.191  -1.623   1.507  1.00  0.00           H  
HETATM   26  H14 UNL     1       1.194  -1.173   1.131  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4    5
CONECT    5    6    6   12
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   11
CONECT    9   10   20   21
CONECT   10   22   23   24
CONECT   11   12   12   25
CONECT   12   26
END
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SMILES for HMDB0302433 (p-Ethylpropiophenone)

CCC(=O)C1=CC=C(CC)C=C1
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INCHI for HMDB0302433 (p-Ethylpropiophenone)

InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H14O
Average Molecular Weight162.2283
Monoisotopic Molecular Weight162.10446507
IUPAC Name1-(4-ethylphenyl)propan-1-one
Traditional Name1-(4-ethylphenyl)propan-1-one
CAS Registry NumberNot Available
SMILES
CCC(=O)C1=CC=C(CC)C=C1
InChI Identifier
InChI=1S/C11H14O/c1-3-9-5-7-10(8-6-9)11(12)4-2/h5-8H,3-4H2,1-2H3
InChI KeyVGQRIILEZYZAOE-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
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
PropertyValueSource
logP3.19ALOGPS
logP3.19ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)16.82ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.73 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+135.10432859911
AllCCS[M+H-H2O]+130.59432859911
AllCCS[M+Na]+140.52232859911
AllCCS[M+NH4]+139.30932859911
AllCCS[M-H]-139.49132859911
AllCCS[M+Na-2H]-140.60332859911
AllCCS[M+HCOO]-141.90932859911
DeepCCS[M+H]+139.36830932474
DeepCCS[M-H]-136.25730932474
DeepCCS[M-2H]-173.15830932474
DeepCCS[M+Na]+148.69630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 10V, Positive-QTOFsplash10-03di-0900000000-da9bc576f26d13ea03292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 20V, Positive-QTOFsplash10-08fr-2900000000-fd8e5db4d2dccefc651c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 40V, Positive-QTOFsplash10-0pb9-9700000000-4f5d4f6d6f58879dfcb62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 10V, Negative-QTOFsplash10-03di-0900000000-7ec407ec7cba56c5c2e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 20V, Negative-QTOFsplash10-03di-0900000000-fbfa2c7004a1e37a2cb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 40V, Negative-QTOFsplash10-0a4j-4900000000-d741be84e9e3659a326c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 10V, Positive-QTOFsplash10-03di-0900000000-d21979015aaa552147492021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 20V, Positive-QTOFsplash10-0bu0-2900000000-609614122246d0b849c42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 40V, Positive-QTOFsplash10-056r-9300000000-cf27c72b32bd54c3c5962021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 10V, Negative-QTOFsplash10-03di-0900000000-bd5a0b9e0df7744b272c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 20V, Negative-QTOFsplash10-03e9-1900000000-e96073c1300f9a4b4de02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - p-Ethylpropiophenone 40V, Negative-QTOFsplash10-00ou-9300000000-c2e272f4a0048cb5fc862021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB004559
KNApSAcK IDNot Available
Chemspider ID507399
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound583750
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 ReferencesNot Available