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Showing metabocard for m-Methyl acetophenone (HMDB0302879)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:24:20 UTC
Update Date2021-09-23 21:24:20 UTC
HMDB IDHMDB0302879
Secondary Accession NumbersNone
Metabolite Identification
Common Namem-Methyl acetophenone
Descriptionsodium N-(3-arsonophenyl)ethanecarboximidate belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. Based on a literature review very few articles have been published on sodium N-(3-arsonophenyl)ethanecarboximidate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302879 (m-Methyl acetophenone)


  Mrv0541 02241221142D          

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4325    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.1491    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.4346    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  CHG  2   1   1  12  -1
M  END
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3D MOL for HMDB0302879 (m-Methyl acetophenone)

HMDB0302879
     RDKit          3D
m-Methyl acetophenone
 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.0863    0.5165   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    0.0434   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.4801    0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.2195   -0.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -0.1532    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.7661    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.0959    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.8189    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.2022    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1945   -0.4627 As  0  0  0  0  0  5  0  0  0  0  0  0
    3.8795   -0.8547   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -0.0821    0.7811 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6598    1.8949   -1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.1233   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -3.6493    1.1511   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -0.3793   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    1.0290   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    0.6981   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -1.0045    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -1.5813    3.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -1.0818    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    2.0199   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.6097   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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
 10 11  2  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 13 23  1  0
 14 24  1  0
M  CHG  2  12  -1  15   1
M  END
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3D SDF for HMDB0302879 (m-Methyl acetophenone)


  Mrv0541 02241221142D          

 15 14  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.4325    2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -1.1491    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.4346    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305   -1.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  CHG  2   1   1  12  -1
M  END
> <DATABASE_ID>
HMDB0302879

> <DATABASE_NAME>
hmdb

> <SMILES>
[Na+].CC(=O)NC1=CC=CC(=C1)[As](O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10AsNO4.Na/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)14;/h2-5H,1H3,(H,10,11)(H2,12,13,14);/q;+1/p-1

> <INCHI_KEY>
ZJJFOTCYYMAOMX-UHFFFAOYSA-M

> <FORMULA>
C8H9AsNNaO4

> <MOLECULAR_WEIGHT>
281.0727

> <EXACT_MASS>
280.964523873

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.239825270919923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium hydrogen (3-acetamidophenyl)arsonate

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
0.25390000000000024

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.698779023053353

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.373245265627033

> <JCHEM_PKA_STRONGEST_BASIC>
-4.401093597045372

> <JCHEM_POLAR_SURFACE_AREA>
89.46

> <JCHEM_REFRACTIVITY>
45.7877

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydrogen 3-acetamidophenylarsonate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0302879 (m-Methyl acetophenone)

HMDB0302879
     RDKit          3D
m-Methyl acetophenone
 24 23  0  0  0  0  0  0  0  0999 V2000
   -4.0863    0.5165   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006    0.0434   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.4801    0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693    0.2195   -0.4835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5309   -0.1532    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255   -0.7661    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.0959    2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7871   -0.8189    1.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.2022    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1945   -0.4627 As  0  0  0  0  0  5  0  0  0  0  0  0
    3.8795   -0.8547   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9462   -0.0821    0.7811 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.6598    1.8949   -1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    0.1233   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -3.6493    1.1511   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -0.3793   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488    1.0290   -0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    0.6981   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637   -1.0045    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -1.5813    3.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7194   -1.0818    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722    2.0199   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209    0.6097   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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
 10 11  2  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 13 23  1  0
 14 24  1  0
M  CHG  2  12  -1  15   1
M  END
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PDB for HMDB0302879 (m-Methyl acetophenone)

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 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       6.407   4.785   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.407   3.245   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.741   2.475   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.741   0.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.075   0.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.075  -1.375   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.741  -2.145   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.407  -1.375   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.407   0.165   0.000  0.00  0.00           C+0
HETATM   11 As   UNK     0       5.074  -2.145   0.000  0.00  0.00          As+0
HETATM   12  O   UNK     0       4.304  -0.811   0.000  0.00  0.00           O-1
HETATM   13  O   UNK     0       3.740  -2.915   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.844  -3.479   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.074   2.475   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0302879 (m-Methyl acetophenone)

COMPND    HMDB0302879
HETATM    1  C1  UNL     1      -4.086   0.517  -1.062  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.001   0.043  -0.127  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.408  -0.480   0.917  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.669   0.219  -0.483  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.531  -0.153   0.252  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.626  -0.766   1.472  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.572  -1.096   2.121  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.787  -0.819   1.564  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.896  -0.202   0.336  1.00  0.00           C  
HETATM   10 AS1  UNL     1       3.631   0.195  -0.463  1.00  0.00          AS  
HETATM   11  O2  UNL     1       3.880  -0.855  -1.711  1.00  0.00           O  
HETATM   12  O3  UNL     1       4.946  -0.082   0.781  1.00  0.00           O1-
HETATM   13  O4  UNL     1       3.660   1.895  -1.129  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.735   0.123  -0.305  1.00  0.00           C  
HETATM   15 NA1  UNL     1       0.000   0.000   0.000  1.00  0.00          NA1+
HETATM   16  H1  UNL     1      -3.649   1.151  -1.840  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.608  -0.379  -1.502  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.849   1.029  -0.446  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.498   0.698  -1.436  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.564  -1.004   1.951  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.469  -1.581   3.088  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.719  -1.082   2.081  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.372   2.020  -1.781  1.00  0.00           H  
HETATM   24  H9  UNL     1       0.821   0.610  -1.273  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5   19
CONECT    5    6    6   14
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   14   14
CONECT   10   11   11   12   13
CONECT   13   23
CONECT   14   24
END
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SMILES for HMDB0302879 (m-Methyl acetophenone)

[Na+].CC(=O)NC1=CC=CC(=C1)[As](O)([O-])=O
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INCHI for HMDB0302879 (m-Methyl acetophenone)

InChI=1S/C8H10AsNO4.Na/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)14;/h2-5H,1H3,(H,10,11)(H2,12,13,14);/q;+1/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Sodium N-(3-arsonophenyl)ethanecarboximidic acidGenerator
Chemical FormulaC8H9AsNNaO4
Average Molecular Weight281.0727
Monoisotopic Molecular Weight280.964523873
IUPAC Namesodium hydrogen (3-acetamidophenyl)arsonate
Traditional Namesodium hydrogen 3-acetamidophenylarsonate
CAS Registry NumberNot Available
SMILES
[Na+].CC(=O)NC1=CC=CC(=C1)[As](O)([O-])=O
InChI Identifier
InChI=1S/C8H10AsNO4.Na/c1-6(11)10-8-4-2-3-7(5-8)9(12,13)14;/h2-5H,1H3,(H,10,11)(H2,12,13,14);/q;+1/p-1
InChI KeyZJJFOTCYYMAOMX-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative Parents
Substituents
  • Acetanilide
  • N-acetylarylamine
  • N-arylamide
  • Pentaorganoarsane
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Oxygen-containing organoarsenic compound
  • Carboxylic acid derivative
  • Organic metalloid salt
  • Organic alkali metal salt
  • Organic nitrogen compound
  • Organic salt
  • Organic oxygen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organoarsenic compound
  • Organic sodium salt
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
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
logP0.33ALOGPS
logP0.25ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.79 m³·mol⁻¹ChemAxon
Polarizability20.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+181.34832859911
AllCCS[M+H-H2O]+178.43532859911
AllCCS[M+Na]+184.81332859911
AllCCS[M+NH4]+184.0432859911
AllCCS[M-H]-147.56332859911
AllCCS[M+Na-2H]-148.43832859911
AllCCS[M+HCOO]-149.48232859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
m-Methyl acetophenone,1TMS,isomer #1CC(=O)N(C1=CC=CC([As](=O)([O-])O)=C1)[Si](C)(C)C1797.5Semi standard non polar33892256
m-Methyl acetophenone,1TMS,isomer #1CC(=O)N(C1=CC=CC([As](=O)([O-])O)=C1)[Si](C)(C)C1997.2Standard non polar33892256
m-Methyl acetophenone,1TMS,isomer #1CC(=O)N(C1=CC=CC([As](=O)([O-])O)=C1)[Si](C)(C)C2197.8Standard polar33892256
m-Methyl acetophenone,1TBDMS,isomer #1CC(=O)N(C1=CC=CC([As](=O)([O-])O)=C1)[Si](C)(C)C(C)(C)C2081.8Semi standard non polar33892256
m-Methyl acetophenone,1TBDMS,isomer #1CC(=O)N(C1=CC=CC([As](=O)([O-])O)=C1)[Si](C)(C)C(C)(C)C2211.3Standard non polar33892256
m-Methyl acetophenone,1TBDMS,isomer #1CC(=O)N(C1=CC=CC([As](=O)([O-])O)=C1)[Si](C)(C)C(C)(C)C2280.8Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Methyl acetophenone 10V, Positive-QTOFsplash10-001i-0090000000-d85074b04a7a4b5a53302019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Methyl acetophenone 20V, Positive-QTOFsplash10-0006-0190000000-f874317d4b601ac8081f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Methyl acetophenone 40V, Positive-QTOFsplash10-014u-6490000000-ad88757fcc71834dcb142019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Methyl acetophenone 10V, Negative-QTOFsplash10-000i-0090000000-8f5ee8c10747047e3cd52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Methyl acetophenone 20V, Negative-QTOFsplash10-003l-0190000000-8c7a87360edf8ef7460e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Methyl acetophenone 40V, Negative-QTOFsplash10-0006-8960000000-d260ec4149d7b8c84a332019-02-23Wishart LabView Spectrum
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 IDFDB006635
KNApSAcK IDNot Available
Chemspider ID10968
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound138400146
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available