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Showing metabocard for 4-Hydroxy-3-methylacetophenone (HMDB0059824)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:31:29 UTC
Update Date2023-02-21 17:29:27 UTC
HMDB IDHMDB0059824
Secondary Accession Numbers
  • HMDB59824
Metabolite Identification
Common Name4-Hydroxy-3-methylacetophenone
Description4-Hydroxy-3-methylacetophenone 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-Hydroxy-3-methylacetophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing the acetophenone structure.
Structure
Data?1677000567
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059824 (4-Hydroxy-3-methylacetophenone)

70135
  Mrv0541 12191221362D          

 21 21  0  0  0  0            999 V2000
    3.0789   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    0.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.2399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    2.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
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3D MOL for HMDB0059824 (4-Hydroxy-3-methylacetophenone)

HMDB0059824
     RDKit          3D
4-Hydroxy-3-methylacetophenone
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.1030   -0.8858   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    0.4206   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    1.4362   -0.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    0.5268   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.7700   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    1.9557   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    0.8556    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    1.0972    0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -0.4001    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -1.5577    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.5508   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -1.5404    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -0.7424   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -1.3365   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    2.6535   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    2.9469   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    0.3750    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -1.5773    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -2.4708    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -1.4375   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.5384    0.0148 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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3D SDF for HMDB0059824 (4-Hydroxy-3-methylacetophenone)

70135
  Mrv0541 12191221362D          

 21 21  0  0  0  0            999 V2000
    3.0789   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    0.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.5899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942   -0.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -1.1591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -1.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.2399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    2.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059824

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]OC1=C(C([H])=C(C([H])=C1[H])C(=O)C([H])([H])[H])C([H])([H])[H]

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

> <INCHI_KEY>
LXBHHIZIQVZGFN-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.0710087528464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methylphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.7407494023333332

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.72573976673659

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.152676412808889

> <JCHEM_PKA_STRONGEST_BASIC>
-6.911846045163828

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.4829

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methylphenyl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0059824 (4-Hydroxy-3-methylacetophenone)

HMDB0059824
     RDKit          3D
4-Hydroxy-3-methylacetophenone
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.1030   -0.8858   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3922    0.4206   -0.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    1.4362   -0.6902 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565    0.5268   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    1.7700   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    1.9557   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    0.8556    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505    1.0972    0.2199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303   -0.4001    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1191   -1.5577    0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -0.5508   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -1.5404    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -0.7424   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -1.3365   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678    2.6535   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218    2.9469   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    0.3750    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649   -1.5773    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -2.4708    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -1.4375   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.5384    0.0148 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  8 17  1  0
 10 18  1  0
 10 19  1  0
 10 20  1  0
 11 21  1  0
M  END
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PDB for HMDB0059824 (4-Hydroxy-3-methylacetophenone)

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 70135                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       5.747  -3.226   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.414   3.704   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.414  -0.916   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.747   1.394   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414   0.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -1.686   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.081   0.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081  -0.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -1.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.747   2.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081   3.704   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       3.587   1.101   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       7.908   1.101   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       7.908  -1.394   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.603  -0.859   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       2.253  -2.164   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       3.557  -2.513   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.558   2.877   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       7.908   4.181   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       6.604   4.531   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       6.574  -3.704   0.000  0.00  0.00           H+0
CONECT    1    6   21                                                       
CONECT    2   10                                                            
CONECT    3    5    6    9                                                  
CONECT    4    5    7   10                                                  
CONECT    5    3    4   12                                                  
CONECT    6    1    3    8                                                  
CONECT    7    4    8   13                                                  
CONECT    8    6    7   14                                                  
CONECT    9    3   15   16   17                                             
CONECT   10    2    4   11                                                  
CONECT   11   10   18   19   20                                             
CONECT   12    5                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16    9                                                            
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21    1                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END
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3D PDB for HMDB0059824 (4-Hydroxy-3-methylacetophenone)

COMPND    HMDB0059824
HETATM    1  C1  UNL     1       3.103  -0.886  -0.413  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.392   0.421  -0.470  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.100   1.436  -0.690  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.956   0.527  -0.283  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.372   1.770  -0.351  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.982   1.956  -0.184  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.794   0.856   0.060  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.151   1.097   0.220  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.230  -0.400   0.132  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.119  -1.558   0.394  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.142  -0.551  -0.041  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.685  -1.540   0.381  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.174  -0.742  -0.161  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.044  -1.337  -1.416  1.00  0.00           H  
HETATM   15  H4  UNL     1       0.968   2.653  -0.539  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.422   2.947  -0.242  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.832   0.375   0.401  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.365  -1.577   1.492  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.559  -2.471   0.084  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.073  -1.437  -0.146  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.589  -1.538   0.015  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5    5   11
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8    9
CONECT    8   17
CONECT    9   10   11   11
CONECT   10   18   19   20
CONECT   11   21
END
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SMILES for HMDB0059824 (4-Hydroxy-3-methylacetophenone)

[H]OC1=C(C([H])=C(C([H])=C1[H])C(=O)C([H])([H])[H])C([H])([H])[H]
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INCHI for HMDB0059824 (4-Hydroxy-3-methylacetophenone)

InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3
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Synonyms
ValueSource
4-Hydroxy-3-methylacetophenoneMeSH
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name1-(4-hydroxy-3-methylphenyl)ethan-1-one
Traditional Name1-(4-hydroxy-3-methylphenyl)ethanone
CAS Registry NumberNot Available
SMILES
[H]OC1=C(C([H])=C(C([H])=C1[H])C(=O)C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3
InChI KeyLXBHHIZIQVZGFN-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
  • Aryl alkyl ketone
  • O-cresol
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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
Water Solubility2.79 g/LALOGPS
logP1.85ALOGPS
logP1.74ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)8.15ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.48 m³·mol⁻¹ChemAxon
Polarizability16.07 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]+134.7931661259
DarkChem[M-H]-130.5131661259
DeepCCS[M+H]+147.29630932474
DeepCCS[M-H]-144.81730932474
DeepCCS[M-2H]-178.98630932474
DeepCCS[M+Na]+154.61330932474
AllCCS[M+H]+131.332859911
AllCCS[M+H-H2O]+126.932859911
AllCCS[M+NH4]+135.332859911
AllCCS[M+Na]+136.532859911
AllCCS[M-H]-130.132859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-133.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-3-methylacetophenone[H]OC1=C(C([H])=C(C([H])=C1[H])C(=O)C([H])([H])[H])C([H])([H])[H]1813.2Standard polar33892256
4-Hydroxy-3-methylacetophenone[H]OC1=C(C([H])=C(C([H])=C1[H])C(=O)C([H])([H])[H])C([H])([H])[H]1275.8Standard non polar33892256
4-Hydroxy-3-methylacetophenone[H]OC1=C(C([H])=C(C([H])=C1[H])C(=O)C([H])([H])[H])C([H])([H])[H]1218.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-3-methylacetophenone,1TMS,isomer #1CC(=O)C1=CC=C(O[Si](C)(C)C)C(C)=C11529.8Semi standard non polar33892256
4-Hydroxy-3-methylacetophenone,1TBDMS,isomer #1CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(C)=C11792.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-3-methylacetophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pbi-3900000000-9c038162198f68e9fbcd2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-3-methylacetophenone GC-MS (1 TMS) - 70eV, Positivesplash10-05fr-7970000000-e793431297d2c47b3b692017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-3-methylacetophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 10V, Positive-QTOFsplash10-0udi-0900000000-ed83600c70888f455b652017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 20V, Positive-QTOFsplash10-0udi-0900000000-6d0b9b55bb9468bc58e62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 40V, Positive-QTOFsplash10-057i-9600000000-12944568eb965fa1caed2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 10V, Negative-QTOFsplash10-0002-0900000000-3e68d6dc1d3bc39c73bc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 20V, Negative-QTOFsplash10-0002-0900000000-67145e9fb157501be8dc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 40V, Negative-QTOFsplash10-0a4l-7900000000-9077f4012e18e41b9f4b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 10V, Negative-QTOFsplash10-0002-0900000000-e0b12c10ffeec106d7592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 20V, Negative-QTOFsplash10-0002-1900000000-3f0725541cd3b32bbb702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 40V, Negative-QTOFsplash10-0006-9200000000-70163cf31ad1f4b6c1572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 10V, Positive-QTOFsplash10-0udi-1900000000-1b8ecd054743887d48a32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 20V, Positive-QTOFsplash10-053u-4900000000-e825aa01a2fbe72cd9612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-3-methylacetophenone 40V, Positive-QTOFsplash10-002f-9100000000-f3baa647d0cc9f697c282021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

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+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 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70135
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