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Showing metabocard for 1-(4-Methoxyphenyl)-2-propanone (HMDB0032891)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:30 UTC
Update Date2023-02-21 17:22:44 UTC
HMDB IDHMDB0032891
Secondary Accession Numbers
  • HMDB32891
Metabolite Identification
Common Name1-(4-Methoxyphenyl)-2-propanone
Description1-(4-Methoxyphenyl)-2-propanone belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-(4-Methoxyphenyl)-2-propanone is a sweet, anisic, and balsam tasting compound. 1-(4-Methoxyphenyl)-2-propanone is found, on average, in the highest concentration within anises (Pimpinella anisum). 1-(4-Methoxyphenyl)-2-propanone has also been detected, but not quantified in, fennels (Foeniculum vulgare) and herbs and spices. This could make 1-(4-methoxyphenyl)-2-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(4-Methoxyphenyl)-2-propanone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032891 (1-(4-Methoxyphenyl)-2-propanone)

  Mrv0541 02241220112D          

 12 12  0  0  0  0            999 V2000
    4.9160   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    4.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    3.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032891 (1-(4-Methoxyphenyl)-2-propanone)

HMDB0032891
     RDKit          3D
1-(4-Methoxyphenyl)-2-propanone
 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.4192   -0.1564    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    0.7297    0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.6055    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    1.4509    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    1.3321    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.3812    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    0.2034   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -0.6779    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -0.8144    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -1.3238    1.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -0.4844   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -0.3717   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092   -0.0708    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -1.2263    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -0.0421   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    2.2136    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    1.9969    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.1306   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    1.2198   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    0.0033    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -1.7813    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   -0.7619   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560   -1.2700   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.0247   -0.6333 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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3D SDF for HMDB0032891 (1-(4-Methoxyphenyl)-2-propanone)

  Mrv0541 02241220112D          

 12 12  0  0  0  0            999 V2000
    4.9160   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870    4.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    2.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    3.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032891

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3

> <INCHI_KEY>
WFWKNGZODAOLEO-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.840105685261037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methoxyphenyl)propan-2-one

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.7829483623333338

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.819243927183674

> <JCHEM_PKA_STRONGEST_BASIC>
-4.823488950061353

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.3799

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methoxyphenyl)propan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032891 (1-(4-Methoxyphenyl)-2-propanone)

HMDB0032891
     RDKit          3D
1-(4-Methoxyphenyl)-2-propanone
 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.4192   -0.1564    0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889    0.7297    0.9697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.6055    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    1.4509    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    1.3321    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.3812    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784    0.2034   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -0.6779    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345   -0.8144    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997   -1.3238    1.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -0.4844   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -0.3717   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092   -0.0708    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0977   -1.2263    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -0.0421   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666    2.2136    1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    1.9969    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.1306   -1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    1.2198   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    0.0033    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6568   -1.7813    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804   -0.7619   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560   -1.2700   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -1.0247   -0.6333 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0032891 (1-(4-Methoxyphenyl)-2-propanone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       9.177  -0.592   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.843   0.178   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.843   1.718   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.509   2.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.509   4.028   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.843   4.798   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.843   6.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.509   7.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.509   8.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.177   4.028   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.177   2.488   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.175   6.338   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8                                                            
CONECT   10    6   11                                                       
CONECT   11   10    3                                                       
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0032891 (1-(4-Methoxyphenyl)-2-propanone)

COMPND    HMDB0032891
HETATM    1  C1  UNL     1      -4.419  -0.156   0.387  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.489   0.730   0.970  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.141   0.606   0.658  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.209   1.451   1.207  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.110   1.332   0.905  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.598   0.381   0.048  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.978   0.203  -0.312  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.811  -0.678   0.475  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.234  -0.814   0.042  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.500  -1.324   1.446  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.335  -0.484  -0.517  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.679  -0.372  -0.215  1.00  0.00           C  
HETATM   13  H1  UNL     1      -5.409  -0.071   0.907  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.098  -1.226   0.549  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.516  -0.042  -0.701  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.567   2.214   1.888  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.825   1.997   1.339  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.034  -0.131  -1.390  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.474   1.220  -0.332  1.00  0.00           H  
HETATM   20  H8  UNL     1       4.853   0.003   0.462  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.657  -1.781   0.368  1.00  0.00           H  
HETATM   22  H10 UNL     1       4.280  -0.762  -1.058  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.056  -1.270  -1.205  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.438  -1.025  -0.633  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   11
CONECT    7    8   18   19
CONECT    8    9   10   10
CONECT    9   20   21   22
CONECT   11   12   12   23
CONECT   12   24
END
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SMILES for HMDB0032891 (1-(4-Methoxyphenyl)-2-propanone)

COC1=CC=C(CC(C)=O)C=C1
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INCHI for HMDB0032891 (1-(4-Methoxyphenyl)-2-propanone)

InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(4-Methoxyphenyl)acetoneChEMBL, HMDB
(P-Methoxyphenyl)-2-propanoneHMDB
1-(P-Anisyl)-2-propanoneHMDB
1-(P-Methoxyphenyl)-2-propanoneHMDB
4'-Methoxyphenyl-2-propanoneHMDB
4-Methoxybenzyl methyl ketoneHMDB
4-MethoxyphenoxyacetoneHMDB
4-MethoxyphenylacetoneHMDB
AnisketoneHMDB
Anisyl ketoneHMDB
Anisyl methyl ketoneHMDB
Anisylacetone?HMDB
FEMA 2674HMDB
P-AcetonylanisoleHMDB
P-Methoxybenzyl methyl ketoneHMDB
P-MethoxyphenylacetoneHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name1-(4-methoxyphenyl)propan-2-one
Traditional Name1-(4-methoxyphenyl)propan-2-one
CAS Registry Number122-84-9
SMILES
COC1=CC=C(CC(C)=O)C=C1
InChI Identifier
InChI=1S/C10H12O2/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChI KeyWFWKNGZODAOLEO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ketone
  • Ether
  • 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 locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point46 °CNot Available
Boiling Point145.00 °C. @ 25.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP1.658 (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 IDFDB010873
KNApSAcK IDC00052190
Chemspider ID21105938
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31231
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005711
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.. .