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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
Data?1677000142
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
PropertyValueSource
Water Solubility1.07 g/LALOGPS
logP1.82ALOGPS
logP1.37ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)16.28ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.92 m³·mol⁻¹ChemAxon
Polarizability16.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+133.97331661259
DarkChem[M-H]-132.40731661259
DeepCCS[M+H]+134.88830932474
DeepCCS[M-H]-131.66630932474
DeepCCS[M-2H]-168.67730932474
DeepCCS[M+Na]+143.83130932474
AllCCS[M+H]+130.632859911
AllCCS[M+H-H2O]+126.032859911
AllCCS[M+NH4]+134.932859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-131.732859911
AllCCS[M+Na-2H]-133.132859911
AllCCS[M+HCOO]-134.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4'-MethoxyacetophenoneCOC1=CC=C(C=C1)C(C)=O2173.5Standard polar33892256
4'-MethoxyacetophenoneCOC1=CC=C(C=C1)C(C)=O1291.0Standard non polar33892256
4'-MethoxyacetophenoneCOC1=CC=C(C=C1)C(C)=O1361.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4'-Methoxyacetophenone EI-B (Non-derivatized)splash10-000i-5900000000-0be5991ccb2021dc54222017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methoxyacetophenone EI-B (Non-derivatized)splash10-000i-8900000000-1c868f73005d65c191872017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methoxyacetophenone EI-B (Non-derivatized)splash10-002r-9700000000-e00e43b1125f4e22757a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methoxyacetophenone EI-B (Non-derivatized)splash10-000i-9800000000-b943a08390f9ab22ada12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methoxyacetophenone EI-B (Non-derivatized)splash10-000i-5900000000-0be5991ccb2021dc54222018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methoxyacetophenone EI-B (Non-derivatized)splash10-000i-8900000000-1c868f73005d65c191872018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methoxyacetophenone EI-B (Non-derivatized)splash10-002r-9700000000-e00e43b1125f4e22757a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4'-Methoxyacetophenone EI-B (Non-derivatized)splash10-000i-9800000000-b943a08390f9ab22ada12018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Methoxyacetophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-4900000000-c9f5be49882a00ded8962017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4'-Methoxyacetophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-5900000000-aeafe190f2bb388caf112015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methoxyacetophenone Orbitrap 3V, positive-QTOFsplash10-0udi-0900000000-ab069ee93798f8739e172020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methoxyacetophenone Orbitrap 4V, positive-QTOFsplash10-0udi-0900000000-6203f76f25d6e3c8be5c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methoxyacetophenone Orbitrap 5V, positive-QTOFsplash10-0udi-0900000000-ad7a20071a6e1ac1c7a72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methoxyacetophenone Orbitrap 6V, positive-QTOFsplash10-0pbc-5900000000-9849be577667954c8fc02020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methoxyacetophenone Orbitrap 8V, positive-QTOFsplash10-0006-9300000000-dcda3a9adc2e48dfdc3c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methoxyacetophenone Orbitrap 9V, positive-QTOFsplash10-0006-9000000000-b4c802ba762cfa4d59da2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methoxyacetophenone Orbitrap 11V, positive-QTOFsplash10-0006-9000000000-f254a40405a0263449a32020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methoxyacetophenone Orbitrap 14V, positive-QTOFsplash10-014i-9000000000-479b62bd5617988dda6f2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methoxyacetophenone n/a 10V, positive-QTOFsplash10-0a4i-0900000000-ffc26e9e01000f0bfb822020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4'-Methoxyacetophenone n/a 10V, positive-QTOFsplash10-0006-9000000000-c264202316aaf331d82d2020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 10V, Positive-QTOFsplash10-0udi-0900000000-861dd46badcb34e0f0722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 20V, Positive-QTOFsplash10-0udi-0900000000-38c20646c05816cc908b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 40V, Positive-QTOFsplash10-0ue9-4900000000-0831cbb3d37aeb598b6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 10V, Negative-QTOFsplash10-0002-0900000000-2a2829588a725eaabaf12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 20V, Negative-QTOFsplash10-0002-0900000000-41c21874174fde2141cb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 40V, Negative-QTOFsplash10-0ar3-8900000000-defe3e6768f83be656152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 10V, Positive-QTOFsplash10-0f6x-9800000000-405d7d3603c0c8a729a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 20V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 40V, Positive-QTOFsplash10-0006-9000000000-67646729036995c83f102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 10V, Negative-QTOFsplash10-0002-0900000000-581faeebb3727fbecafc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 20V, Negative-QTOFsplash10-0a4j-0900000000-c9e4c29bb4ce1dc0381b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4'-Methoxyacetophenone 40V, Negative-QTOFsplash10-0006-9100000000-e8361658ecd5aff1745f2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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.. .