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Showing metabocard for 4'-Methoxyacetophenone (HMDB0032570)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:33 UTC
Update Date2023-02-21 17:22:22 UTC
HMDB IDHMDB0032570
Secondary Accession Numbers
  • HMDB32570
Metabolite Identification
Common Name4'-Methoxyacetophenone
Description4'-Methoxyacetophenone, also known as 4-acetylanisole, 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. 4'-Methoxyacetophenone is a sweet, acacia, and anisic tasting compound. 4'-Methoxyacetophenone is found, on average, in the highest concentration within peppermints (Mentha X piperita). 4'-Methoxyacetophenone has also been detected, but not quantified in, several different foods, such as alcoholic beverages, fruits, garden tomatoes (Solanum lycopersicum), and herbs and spices. This could make 4'-methoxyacetophenone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4'-Methoxyacetophenone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032570 (4'-Methoxyacetophenone)

  Mrv1652303202019012D          

 11 11  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
    0.0000    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   -1.2375    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  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
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032570 (4'-Methoxyacetophenone)

HMDB0032570
     RDKit          3D
4'-Methoxyacetophenone
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.8906   -0.1091   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -0.9714   -0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -0.5553   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    0.7670   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    1.1499    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    0.2927    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.7914    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -0.0726    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    2.0011    0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -1.0219   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -1.4631   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    0.1966    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041   -0.5378   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.8033   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    1.4642    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    2.1864    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834   -0.2204    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    0.5495   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -1.0049   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -1.7359   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -2.5098   -0.6932 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
  7  9  2  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0032570 (4'-Methoxyacetophenone)

  Mrv1652303202019012D          

 11 11  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
    0.0000    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   -1.2375    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  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
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032570

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3

> <INCHI_KEY>
NTPLXRHDUXRPNE-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.08317893827871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.373222069

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.27948167767134

> <JCHEM_PKA_STRONGEST_BASIC>
-4.837041627833606

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.92400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-methoxyacetophenone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032570 (4'-Methoxyacetophenone)

HMDB0032570
     RDKit          3D
4'-Methoxyacetophenone
 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.8906   -0.1091   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -0.9714   -0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -0.5553   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298    0.7670   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    1.1499    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    0.2927    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.7914    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -0.0726    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    2.0011    0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -1.0219   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4449   -1.4631   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    0.1966    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8041   -0.5378   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    0.8033   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    1.4642    0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    2.1864    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834   -0.2204    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    0.5495   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -1.0049   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -1.7359   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -2.5098   -0.6932 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
  7  9  2  0
  6 10  1  0
 10 11  2  0
 11  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0032570 (4'-Methoxyacetophenone)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   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       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   11                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1    8   10                                                  
CONECT    8    3    4    7                                                  
CONECT    9    5    6   11                                                  
CONECT   10    7                                                            
CONECT   11    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032570 (4'-Methoxyacetophenone)

COMPND    HMDB0032570
HETATM    1  C1  UNL     1      -3.891  -0.109  -0.387  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.800  -0.971  -0.502  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.475  -0.555  -0.327  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.230   0.767  -0.026  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.083   1.150   0.141  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.152   0.293   0.025  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.506   0.791   0.220  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.704  -0.073   0.109  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.708   2.001   0.496  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.871  -1.022  -0.276  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.445  -1.463  -0.456  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.104   0.197   0.657  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.804  -0.538  -0.797  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.665   0.803  -0.984  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.051   1.464   0.071  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.276   2.186   0.376  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.083  -0.220   1.144  1.00  0.00           H  
HETATM   18  H7  UNL     1       4.500   0.549  -0.395  1.00  0.00           H  
HETATM   19  H8  UNL     1       3.548  -1.005  -0.434  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.654  -1.736  -0.379  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.621  -2.510  -0.693  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   10
CONECT    7    8    9    9
CONECT    8   17   18   19
CONECT   10   11   11   20
CONECT   11   21
END
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SMILES for HMDB0032570 (4'-Methoxyacetophenone)

COC1=CC=C(C=C1)C(C)=O
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INCHI for HMDB0032570 (4'-Methoxyacetophenone)

InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-AcetylanisoleChEBI
4-Methoxyphenyl methyl ketoneChEBI
AcetanisoleChEBI
1-(4-Methoxyphenyl)ethanoneChEMBL, HMDB
1-(4-Methoxyphenyl)-ethanoneHMDB
4'-Methoxy-acetophenoneHMDB
4-Methoxy-acetophenoneHMDB
4-MethoxyacetophenoneHMDB, MeSH
FEMA 2005HMDB
LinarodinHMDB
P-AcetylanisoleHMDB
P-MethoxyacetophenoneHMDB
P-MetoxyacetophenoneHMDB
Para-methoxyacetophenoneHMDB
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name1-(4-methoxyphenyl)ethan-1-one
Traditional NameP-methoxyacetophenone
CAS Registry Number100-06-1
SMILES
COC1=CC=C(C=C1)C(C)=O
InChI Identifier
InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
InChI KeyNTPLXRHDUXRPNE-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
  • Acetophenone
  • Phenoxy compound
  • Methoxybenzene
  • Aryl alkyl ketone
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point38 - 39 °CNot Available
Boiling Point152.00 to 154.00 °C. @ 26.00 mm HgThe Good Scents Company Information System
Water Solubility2474 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.74Not 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 IDFDB010502
KNApSAcK IDC00052720
Chemspider ID13835344
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7476
PDB IDNot Available
ChEBI ID86567
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000111
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.. .