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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:27:43 UTC

Update Date

2023-02-21 17:26:23 UTC

HMDB ID

HMDB0038180

Secondary Accession Numbers

HMDB38180

Metabolite Identification

Common Name

2-(2-Hydroxy-4-methylphenyl)-3-pentanone

Description

2-(2-Hydroxy-4-methylphenyl)-3-pentanone belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 2-(2-Hydroxy-4-methylphenyl)-3-pentanone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038180
     RDKit          3D
2-(2-Hydroxy-4-methylphenyl)-3-pentanone
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6493    1.4063    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.9279    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.4901    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -1.0983    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.4130    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.2708   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -0.7155    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -0.1175   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    0.6067   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.7671   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    1.5144   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    0.1645    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.5469    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.1240    2.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    2.4881    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    0.9261   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    0.9461    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.5323    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    1.1220   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -2.0343    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -1.9648   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -3.3451   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -2.3477   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -0.1711   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    1.0865   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    2.2268    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    0.7103    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    2.0009   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    0.2756    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -1.0624    3.2186 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
M  END


  Mrv0541 05061310162D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038180

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C(C)C1=C(O)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-4-11(13)9(3)10-6-5-8(2)7-12(10)14/h5-7,9,14H,4H2,1-3H3

> <INCHI_KEY>
XKKGHYTULRMGQQ-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.809763166733255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-4-methylphenyl)pentan-3-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.3939978210000006

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.601904025430883

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.391520674851408

> <JCHEM_PKA_STRONGEST_BASIC>
-6.019589221370976

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
57.140200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-4-methylphenyl)pentan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038180
     RDKit          3D
2-(2-Hydroxy-4-methylphenyl)-3-pentanone
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6493    1.4063    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.9279    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.4901    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -1.0983    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.4130    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.2708   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -0.7155    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -0.1175   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    0.6067   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.7671   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    1.5144   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    0.1645    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.5469    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.1240    2.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    2.4881    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    0.9261   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    0.9461    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.5323    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    1.1220   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -2.0343    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -1.9648   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -3.3451   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -2.3477   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -0.1711   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    1.0865   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    2.2268    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    0.7103    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    2.0009   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    0.2756    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -1.0624    3.2186 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   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   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1   11                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    8   12                                                       
CONECT    8    2    5    7                                                  
CONECT    9    3   10   11                                                  
CONECT   10    6    9   12                                                  
CONECT   11    4    9   13                                                  
CONECT   12    7   10   14                                                  
CONECT   13   11                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0038180
HETATM    1  C1  UNL     1       3.649   1.406   0.175  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.192   0.928   0.048  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.166  -0.490   0.253  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.241  -1.098   0.439  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.951  -1.413   0.283  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.195  -2.271  -0.966  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.297  -0.716   0.103  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.691  -0.118  -1.081  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.872   0.607  -1.152  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.710   0.767  -0.080  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.987   1.514  -0.093  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.314   0.164   1.115  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.151  -0.547   1.195  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.839  -1.124   2.451  1.00  0.00           O  
HETATM   15  H1  UNL     1       3.758   2.488   0.154  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.182   0.926  -0.690  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.111   0.946   1.098  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.497   1.532   0.630  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.921   1.122  -1.037  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.980  -2.034   1.195  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.575  -1.965  -1.794  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.897  -3.345  -0.680  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.255  -2.348  -1.180  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.097  -0.171  -1.973  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.156   1.087  -2.105  1.00  0.00           H  
HETATM   26  H12 UNL     1      -4.053   2.227   0.771  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.772   0.710   0.101  1.00  0.00           H  
HETATM   28  H14 UNL     1      -4.175   2.001  -1.050  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.980   0.276   1.985  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.477  -1.062   3.219  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    4    5
CONECT    5    6    7   20
CONECT    6   21   22   23
CONECT    7    8    8   13
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   12
CONECT   11   26   27   28
CONECT   12   13   13   29
CONECT   13   14
CONECT   14   30
END

HMDB0038180
     RDKit          3D
2-(2-Hydroxy-4-methylphenyl)-3-pentanone
 30 30  0  0  0  0  0  0  0  0999 V2000
    3.6493    1.4063    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.9279    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -0.4901    0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414   -1.0983    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -1.4130    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.2708   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -0.7155    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -0.1175   -1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716    0.6067   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.7671   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9865    1.5144   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3140    0.1645    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.5469    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.1240    2.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    2.4881    0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821    0.9261   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1112    0.9461    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    1.5323    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211    1.1220   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -2.0343    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -1.9648   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -3.3451   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553   -2.3477   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0966   -0.1711   -1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562    1.0865   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    2.2268    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7718    0.7103    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    2.0009   -1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803    0.2756    1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -1.0624    3.2186 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13  7  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

2-(2-hydroxy-4-methylphenyl)pentan-3-one

Traditional Name

2-(2-hydroxy-4-methylphenyl)pentan-3-one

CAS Registry Number

86843-15-4

SMILES

CCC(=O)C(C)C1=C(O)C=C(C)C=C1

InChI Identifier

InChI=1S/C12H16O2/c1-4-11(13)9(3)10-6-5-8(2)7-12(10)14/h5-7,9,14H,4H2,1-3H3

InChI Key

XKKGHYTULRMGQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
M-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038180)

Source

Endogenous

Endogenous (HMDB: HMDB0038180)

Plant

Plant (HMDB: HMDB0038180)

Animal

Animal (HMDB: HMDB0038180)

Exogenous

Food

Food (HMDB: HMDB0038180)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038180)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038180)

Lipid metabolism pathway (HMDB: HMDB0038180)

Cellular process

Cell signaling (HMDB: HMDB0038180)

Biochemical process

Lipid transport (HMDB: HMDB0038180)

Role

Biological role

Energy source (HMDB: HMDB0038180)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038180)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	71 - 72 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1476 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	3.08	ALOGPS
logP	3.39	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	57.14 m³·mol⁻¹	ChemAxon
Polarizability	21.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	146.252	31661259
DarkChem	[M-H]-	142.327	31661259
DeepCCS	[M+H]+	150.47	30932474
DeepCCS	[M-H]-	148.105	30932474
DeepCCS	[M-2H]-	181.685	30932474
DeepCCS	[M+Na]+	156.556	30932474
AllCCS	[M+H]+	142.5	32859911
AllCCS	[M+H-H2O]+	138.3	32859911
AllCCS	[M+NH4]+	146.5	32859911
AllCCS	[M+Na]+	147.6	32859911
AllCCS	[M-H]-	146.6	32859911
AllCCS	[M+Na-2H]-	147.3	32859911
AllCCS	[M+HCOO]-	148.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Hydroxy-4-methylphenyl)-3-pentanone	CCC(=O)C(C)C1=C(O)C=C(C)C=C1	2591.8	Standard polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone	CCC(=O)C(C)C1=C(O)C=C(C)C=C1	1536.1	Standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone	CCC(=O)C(C)C1=C(O)C=C(C)C=C1	1610.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,1TMS,isomer #1	CCC(=O)C(C)C1=CC=C(C)C=C1O[Si](C)(C)C	1592.3	Semi standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,1TMS,isomer #2	CCC(O[Si](C)(C)C)=C(C)C1=CC=C(C)C=C1O	1697.3	Semi standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,1TMS,isomer #3	CC=C(O[Si](C)(C)C)C(C)C1=CC=C(C)C=C1O	1644.4	Semi standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,2TMS,isomer #1	CCC(O[Si](C)(C)C)=C(C)C1=CC=C(C)C=C1O[Si](C)(C)C	1750.3	Semi standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,2TMS,isomer #1	CCC(O[Si](C)(C)C)=C(C)C1=CC=C(C)C=C1O[Si](C)(C)C	1771.1	Standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,2TMS,isomer #2	CC=C(O[Si](C)(C)C)C(C)C1=CC=C(C)C=C1O[Si](C)(C)C	1679.1	Semi standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,2TMS,isomer #2	CC=C(O[Si](C)(C)C)C(C)C1=CC=C(C)C=C1O[Si](C)(C)C	1741.3	Standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,1TBDMS,isomer #1	CCC(=O)C(C)C1=CC=C(C)C=C1O[Si](C)(C)C(C)(C)C	1833.0	Semi standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,1TBDMS,isomer #2	CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1=CC=C(C)C=C1O	1945.5	Semi standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,1TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1=CC=C(C)C=C1O	1890.5	Semi standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,2TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1=CC=C(C)C=C1O[Si](C)(C)C(C)(C)C	2249.6	Semi standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,2TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1=CC=C(C)C=C1O[Si](C)(C)C(C)(C)C	2208.9	Standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,2TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1=CC=C(C)C=C1O[Si](C)(C)C(C)(C)C	2150.0	Semi standard non polar	33892256
2-(2-Hydroxy-4-methylphenyl)-3-pentanone,2TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1=CC=C(C)C=C1O[Si](C)(C)C(C)(C)C	2195.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-4900000000-079f4419a752f0e8986a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-5290000000-9d0326590f9f0f20a488	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 10V, Positive-QTOF	splash10-0006-0900000000-6fe05c1bdc1dec20938f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 20V, Positive-QTOF	splash10-053f-6900000000-b0bef85efd07f8ffe693	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 40V, Positive-QTOF	splash10-0ap0-9800000000-0c695f9ac825d886a897	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 10V, Negative-QTOF	splash10-0006-0900000000-a547445ceff399e4b2f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 20V, Negative-QTOF	splash10-052f-2900000000-2a06321a6012edb3d1bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 40V, Negative-QTOF	splash10-0a4i-7900000000-9779e58a5ef93c856b16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 10V, Negative-QTOF	splash10-0006-0900000000-dde5a1fff5cd8a17e3e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 20V, Negative-QTOF	splash10-0a4i-9500000000-23a9f15075204fbf189d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 40V, Negative-QTOF	splash10-0a4i-9500000000-bbf343eddf69dc73c5a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 10V, Positive-QTOF	splash10-053i-2900000000-5b9b94fbdb759f2a12e8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 20V, Positive-QTOF	splash10-014u-8900000000-00fcfe0fe515a5095b29	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Hydroxy-4-methylphenyl)-3-pentanone 40V, Positive-QTOF	splash10-0006-9200000000-ab121bede800b4506eae	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017419

KNApSAcK ID

Not Available

Chemspider ID

35014527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86079579

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1619921

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-(2-Hydroxy-4-methylphenyl)-3-pentanone (HMDB0038180)

MOL for HMDB0038180 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

3D MOL for HMDB0038180 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

3D SDF for HMDB0038180 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

3D-SDF for HMDB0038180 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

PDB for HMDB0038180 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

3D PDB for HMDB0038180 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

SMILES for HMDB0038180 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

INCHI for HMDB0038180 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

Structure for HMDB0038180 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

3D Structure for HMDB0038180 (2-(2-Hydroxy-4-methylphenyl)-3-pentanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra