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Showing metabocard for 2'-Methoxyacetophenone (HMDB0032569)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:32 UTC
Update Date2023-02-21 17:22:22 UTC
HMDB IDHMDB0032569
Secondary Accession Numbers
  • HMDB32569
Metabolite Identification
Common Name2'-Methoxyacetophenone
Description2'-Methoxyacetophenone, also known as 2- methoxy acetyl benzene or 2-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. Based on a literature review very few articles have been published on 2'-Methoxyacetophenone.
Structure
Data?1677000142
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032569 (2'-Methoxyacetophenone)

  Mrv0541 05061306342D          

 11 11  0  0  0  0            999 V2000
   -1.4289    0.8250    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
    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
   -0.7145    1.2375    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    2.0625    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  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 HMDB0032569 (2'-Methoxyacetophenone)

HMDB0032569
     RDKit          3D
2'-Methoxyacetophenone
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3239   -1.1699    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -0.1726    0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -0.3930    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.6859    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.9189   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -0.8696   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    0.4109   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    0.6575   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.0192   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    2.3217    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    2.9780   -0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.7601    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -2.1139    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -1.4186    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -2.5274    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -2.9315   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -1.0455   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    1.2778   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    3.4275   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    2.0426    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.8719   -0.7103 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0032569 (2'-Methoxyacetophenone)

  Mrv0541 05061306342D          

 11 11  0  0  0  0            999 V2000
   -1.4289    0.8250    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
    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
   -0.7145    1.2375    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    2.0625    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
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  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>
HMDB0032569

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C(C)=O

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

> <INCHI_KEY>
DWPLEOPKBWNPQV-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.871876576892006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.373222069

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.63002585701658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.871048660748948

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.92400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanone, 1-(2-methoxyphenyl)-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032569 (2'-Methoxyacetophenone)

HMDB0032569
     RDKit          3D
2'-Methoxyacetophenone
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3239   -1.1699    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -0.1726    0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -0.3930    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.6859    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.9189   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -0.8696   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    0.4109   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    0.6575   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.0192   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    2.3217    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    2.9780   -0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.7601    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -2.1139    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -1.4186    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -2.5274    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -2.9315   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -1.0455   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    1.2778   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    3.4275   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    2.0426    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.8719   -0.7103 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0032569 (2'-Methoxyacetophenone)

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   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   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       2.667   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       0.000   1.540   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   3.850   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    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    1    8   10                                                  
CONECT    8    5    7    9                                                  
CONECT    9    6    8   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 HMDB0032569 (2'-Methoxyacetophenone)

COMPND    HMDB0032569
HETATM    1  C1  UNL     1      -2.324  -1.170   0.632  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.401  -0.173   0.331  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.062  -0.393   0.053  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.455  -1.686   0.060  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.786  -1.919  -0.215  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.612  -0.870  -0.499  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.113   0.411  -0.510  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.764   0.658  -0.232  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.282   2.019  -0.254  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.142   2.322   0.035  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.054   2.978  -0.518  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.342  -0.760   0.361  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.189  -2.114   0.084  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.388  -1.419   1.715  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.202  -2.527   0.287  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.178  -2.932  -0.206  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.676  -1.046  -0.720  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.745   1.278  -0.733  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.340   3.427  -0.028  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.441   2.043   1.068  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.834   1.872  -0.710  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   19   20   21
END
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SMILES for HMDB0032569 (2'-Methoxyacetophenone)

COC1=CC=CC=C1C(C)=O
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INCHI for HMDB0032569 (2'-Methoxyacetophenone)

InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
-Methoxy acetophenoneHMDB
1-(2-Methoxyphenyl)-ethanoneHMDB
1-(2-Methoxyphenyl)ethan-1-oneHMDB
1-(2-Methoxyphenyl)ethanoneHMDB
2'-Methoxy-acetophenoneHMDB
2- METHOXY acetyl benzeneHMDB
2-AcetylanisoleHMDB
2-MethoxyacetophenoneHMDB
2-Methyoxyacetophenone oximeHMDB
Acetophenone, 2'-methoxy- (8ci)HMDB
O-AcetanisoleHMDB
O-AcetylanisoleHMDB
O-MethoxyacetophenoneHMDB
Ortho-methoxyacetophenoneHMDB
2'-MethoxyacetophenoneMeSH
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name1-(2-methoxyphenyl)ethan-1-one
Traditional Nameethanone, 1-(2-methoxyphenyl)-
CAS Registry Number579-74-8
SMILES
COC1=CC=CC=C1C(C)=O
InChI Identifier
InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3
InChI KeyDWPLEOPKBWNPQV-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 DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point245.00 to 248.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2114 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.82Not 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 IDFDB010501
KNApSAcK IDNot Available
Chemspider ID13835161
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68481
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1056461
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.. .