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Showing metabocard for 1-(3,4-Dimethoxyphenyl)ethanone (HMDB0301758)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-22 16:55:52 UTC
Update Date2021-09-22 16:55:52 UTC
HMDB IDHMDB0301758
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-(3,4-Dimethoxyphenyl)ethanone
Description1-(3,4-dimethoxyphenyl)ethanone, also known as 3',4'-dimethoxyacetophenone, 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. 1-(3,4-dimethoxyphenyl)ethanone is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). 1-(3,4-dimethoxyphenyl)ethanone is a sweet, floral, and woody tasting compound found in oat and tea, which makes 1-(3,4-dimethoxyphenyl)ethanone a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301758 (1-(3,4-Dimethoxyphenyl)ethanone)


  Mrv0541 02241216242D          

 13 13  0  0  0  0            999 V2000
    1.4292   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0301758 (1-(3,4-Dimethoxyphenyl)ethanone)

HMDB0301758
     RDKit          3D
1-(3,4-Dimethoxyphenyl)ethanone
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.3064    2.9840   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.5598   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    0.8610   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    1.5553    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    0.8877    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -0.4879    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.2264    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914   -0.5187    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.4768    0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -1.1664   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -0.5143   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -1.1396   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -2.5155   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    3.2457    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    3.4200   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    3.4182   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    2.6524    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    1.4159    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586   -1.1582    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -0.2515    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772    0.3955   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -2.2526   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -2.9740   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.7112   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -3.0022    0.4356 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 12  1  0
 12 13  1  0
 11  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0301758 (1-(3,4-Dimethoxyphenyl)ethanone)


  Mrv0541 02241216242D          

 13 13  0  0  0  0            999 V2000
    1.4292   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301758

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3

> <INCHI_KEY>
IQZLUWLMQNGTIW-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.9685132183659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.215550803333333

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.145527270211826

> <JCHEM_PKA_STRONGEST_BASIC>
-4.601477103979772

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
49.38720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0301758 (1-(3,4-Dimethoxyphenyl)ethanone)

HMDB0301758
     RDKit          3D
1-(3,4-Dimethoxyphenyl)ethanone
 25 25  0  0  0  0  0  0  0  0999 V2000
   -2.3064    2.9840   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.5598   -0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    0.8610   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    1.5553    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775    0.8877    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -0.4879    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.2264    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914   -0.5187    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -2.4768    0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0637   -1.1664   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467   -0.5143   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -1.1396   -0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -2.5155   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    3.2457    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    3.4200   -0.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614    3.4182   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    2.6524    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    1.4159    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586   -1.1582    0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -0.2515    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8772    0.3955   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -2.2526   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -2.9740   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -2.7112   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -3.0022    0.4356 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 12  1  0
 12 13  1  0
 11  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
  8 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0301758 (1-(3,4-Dimethoxyphenyl)ethanone)

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  O   UNK     0       2.668  -3.465   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.668  -1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.000  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.333   3.465   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.001   2.695   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.001   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.333   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.333  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.001  -1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   0.385   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.668   1.155   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.000   0.385   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0301758 (1-(3,4-Dimethoxyphenyl)ethanone)

COMPND    HMDB0301758
HETATM    1  C1  UNL     1      -2.306   2.984  -0.114  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.310   1.560  -0.209  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.117   0.861  -0.115  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.077   1.555   0.072  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.278   0.888   0.169  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.260  -0.488   0.076  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.524  -1.226   0.176  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.791  -0.519   0.372  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.492  -2.477   0.089  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.064  -1.166  -0.110  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.147  -0.514  -0.209  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.359  -1.140  -0.394  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.547  -2.516  -0.507  1.00  0.00           C  
HETATM   14  H1  UNL     1      -2.013   3.246   0.906  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.538   3.420  -0.815  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.261   3.418  -0.404  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.089   2.652   0.146  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.199   1.416   0.312  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.659  -1.158   0.056  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.992  -0.252   1.430  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.877   0.396  -0.283  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.081  -2.253  -0.180  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.972  -2.974  -1.336  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.632  -2.711  -0.641  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.179  -3.002   0.436  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   10
CONECT    7    8    9    9
CONECT    8   19   20   21
CONECT   10   11   11   22
CONECT   11   12
CONECT   12   13
CONECT   13   23   24   25
END
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SMILES for HMDB0301758 (1-(3,4-Dimethoxyphenyl)ethanone)

COC1=C(OC)C=C(C=C1)C(C)=O
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INCHI for HMDB0301758 (1-(3,4-Dimethoxyphenyl)ethanone)

InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3',4'-DimethoxyacetophenoneChEBI
3,4-Dimethoxyphenyl methyl ketoneChEBI
3,4-DimethoxyphenylacetalChEBI
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name1-(3,4-dimethoxyphenyl)ethan-1-one
Traditional Name1-(3,4-dimethoxyphenyl)ethanone
CAS Registry Number1131-62-0
SMILES
COC1=C(OC)C=C(C=C1)C(C)=O
InChI Identifier
InChI=1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3
InChI KeyIQZLUWLMQNGTIW-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
  • O-dimethoxybenzene
  • Dimethoxybenzene
  • Acetophenone
  • Phenoxy compound
  • Methoxybenzene
  • Aryl alkyl ketone
  • Anisole
  • Phenol ether
  • Benzoyl
  • 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
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
logP1.68ALOGPS
logP1.22ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)16.15ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.39 m³·mol⁻¹ChemAxon
Polarizability18.97 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]+138.40232859911
AllCCS[M+H-H2O]+134.08632859911
AllCCS[M+Na]+143.58232859911
AllCCS[M+NH4]+142.42332859911
AllCCS[M-H]-139.40332859911
AllCCS[M+Na-2H]-140.34632859911
AllCCS[M+HCOO]-141.4632859911
DeepCCS[M+H]+142.26730932474
DeepCCS[M-H]-139.1130932474
DeepCCS[M-2H]-175.55730932474
DeepCCS[M+Na]+151.04330932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)splash10-014i-5900000000-71a0fd61a5ce6a194c692015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 10V, Positive-QTOFsplash10-001i-0900000000-f5472299ed31600d18872016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 20V, Positive-QTOFsplash10-001i-0900000000-9485d55da7e0d1ae6eb02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 40V, Positive-QTOFsplash10-0lz9-4900000000-48fa21715d3b0f8b67242016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 10V, Negative-QTOFsplash10-004i-0900000000-8a5133cae8936e92c51e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 20V, Negative-QTOFsplash10-004i-0900000000-56e18dadfe6268400deb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 40V, Negative-QTOFsplash10-05fu-8900000000-fe763302a861055bffdb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 10V, Positive-QTOFsplash10-001l-3900000000-0e136923447d6c4bae0d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 20V, Positive-QTOFsplash10-001l-4900000000-d18f279e1982d181af112021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 40V, Positive-QTOFsplash10-002f-9400000000-3569c5798f573f0945432021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 10V, Negative-QTOFsplash10-004i-0900000000-c390409f1ca3951bb0752021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 20V, Negative-QTOFsplash10-002r-0900000000-f40efeca15dd532cc21a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)ethanone 40V, Negative-QTOFsplash10-052f-9700000000-7059250c1d2adb94be0f2021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB000477
KNApSAcK IDNot Available
Chemspider ID21168556
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14328
PDB IDNot Available
ChEBI ID86576
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1042571
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available