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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:38:12 UTC

Update Date

2022-03-07 02:55:18 UTC

HMDB ID

HMDB0037391

Secondary Accession Numbers

HMDB37391

Metabolite Identification

Common Name

p-Hydroxynonanophenone

Description

p-Hydroxynonanophenone 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. p-Hydroxynonanophenone has been detected, but not quantified in, alcoholic beverages. This could make p-hydroxynonanophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on p-Hydroxynonanophenone.

Structure

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

HMDB0037391
     RDKit          3D
p-Hydroxynonanophenone
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.7049    1.4373   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173   -0.0361   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.4946   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.2981    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0210    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.1639    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.7124    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.2188    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -0.9947   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -1.9029   -0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -0.7299   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    0.2658    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1832    0.5680    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -0.1838   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    0.0860   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890   -1.1916   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -1.4456   -1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    2.0782   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    1.6751   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    1.6661   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053   -0.1842   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128   -0.6479   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -1.5653   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -0.1892   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    1.4135    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732    0.1996    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    0.6999    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -1.0195    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.0797    2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    1.2238    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -0.6841   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -1.7526    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    0.8571    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -0.3096    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    0.8551    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425    1.3482    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9459   -0.4053   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952   -1.7644   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -2.2327   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END


  Mrv0541 05061309462D          

 17 17  0  0  0  0            999 V2000
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037391

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(16)12-10-13/h9-12,16H,2-8H2,1H3

> <INCHI_KEY>
JZBXYOOARNRUME-UHFFFAOYSA-N

> <FORMULA>
C15H22O2

> <MOLECULAR_WEIGHT>
234.334

> <EXACT_MASS>
234.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.881526392042407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxyphenyl)nonan-1-one

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.59527585

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.758309920744246

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.777382295759732

> <JCHEM_PKA_STRONGEST_BASIC>
-6.92763712928791

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
70.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxyphenyl)nonan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037391
     RDKit          3D
p-Hydroxynonanophenone
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.7049    1.4373   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173   -0.0361   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.4946   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.2981    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0210    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.1639    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.7124    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.2188    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -0.9947   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -1.9029   -0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -0.7299   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    0.2658    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1832    0.5680    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -0.1838   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    0.0860   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890   -1.1916   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -1.4456   -1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    2.0782   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    1.6751   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    1.6661   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053   -0.1842   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128   -0.6479   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -1.5653   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -0.1892   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    1.4135    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732    0.1996    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    0.6999    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -1.0195    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.0797    2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    1.2238    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -0.6841   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -1.7526    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    0.8571    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -0.3096    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    0.8551    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425    1.3482    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9459   -0.4053   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952   -1.7644   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -2.2327   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  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      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.667   7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   15                                                       
CONECT    9   11   13                                                       
CONECT   10   12   13                                                       
CONECT   11    9   14                                                       
CONECT   12   10   14                                                       
CONECT   13    9   10   15                                                  
CONECT   14   11   12   16                                                  
CONECT   15    8   13   17                                                  
CONECT   16   14                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0037391
HETATM    1  C1  UNL     1       4.705   1.437  -1.496  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.817  -0.036  -1.188  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.574  -0.495  -0.368  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.553   0.298   0.889  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.547   0.021   1.922  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.136   0.164   1.603  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.458  -0.712   0.614  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.028  -0.219   0.652  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.837  -0.995  -0.281  1.00  0.00           C  
HETATM   10  O1  UNL     1      -1.315  -1.903  -0.965  1.00  0.00           O  
HETATM   11  C10 UNL     1      -3.250  -0.730  -0.432  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.827   0.266   0.317  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.183   0.568   0.216  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.919  -0.184  -0.674  1.00  0.00           C  
HETATM   15  O2  UNL     1      -7.284   0.086  -0.807  1.00  0.00           O  
HETATM   16  C14 UNL     1      -5.389  -1.192  -1.447  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.028  -1.446  -1.301  1.00  0.00           C  
HETATM   18  H1  UNL     1       5.086   2.078  -0.685  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.240   1.675  -2.444  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.615   1.666  -1.594  1.00  0.00           H  
HETATM   21  H4  UNL     1       5.705  -0.184  -0.545  1.00  0.00           H  
HETATM   22  H5  UNL     1       4.913  -0.648  -2.093  1.00  0.00           H  
HETATM   23  H6  UNL     1       3.561  -1.565  -0.269  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.692  -0.189  -1.011  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.523   1.414   0.616  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.573   0.200   1.400  1.00  0.00           H  
HETATM   27  H10 UNL     1       2.727   0.700   2.843  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.730  -1.019   2.388  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.490   0.080   2.557  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.869   1.224   1.280  1.00  0.00           H  
HETATM   31  H14 UNL     1       0.763  -0.684  -0.417  1.00  0.00           H  
HETATM   32  H15 UNL     1       0.478  -1.753   1.043  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.962   0.857   0.395  1.00  0.00           H  
HETATM   34  H17 UNL     1      -1.317  -0.310   1.711  1.00  0.00           H  
HETATM   35  H18 UNL     1      -3.244   0.855   1.017  1.00  0.00           H  
HETATM   36  H19 UNL     1      -5.643   1.348   0.801  1.00  0.00           H  
HETATM   37  H20 UNL     1      -7.946  -0.405  -0.212  1.00  0.00           H  
HETATM   38  H21 UNL     1      -5.995  -1.764  -2.139  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.587  -2.233  -1.898  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   35
CONECT   13   14   14   36
CONECT   14   15   16
CONECT   15   37
CONECT   16   17   17   38
CONECT   17   39
END

HMDB0037391
     RDKit          3D
p-Hydroxynonanophenone
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.7049    1.4373   -1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173   -0.0361   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.4946   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.2981    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0210    1.9217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.1639    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.7124    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -0.2188    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -0.9947   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -1.9029   -0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -0.7299   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    0.2658    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1832    0.5680    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -0.1838   -0.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844    0.0860   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890   -1.1916   -1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -1.4456   -1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    2.0782   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    1.6751   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6147    1.6661   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053   -0.1842   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128   -0.6479   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605   -1.5653   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -0.1892   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5226    1.4135    0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5732    0.1996    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    0.6999    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -1.0195    2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904    0.0797    2.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    1.2238    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -0.6841   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784   -1.7526    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    0.8571    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -0.3096    1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2443    0.8551    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425    1.3482    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9459   -0.4053   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952   -1.7644   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -2.2327   -1.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Hydroxyphenyl)-1-nonanone	HMDB

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Weight

234.334

Monoisotopic Molecular Weight

234.161979948

IUPAC Name

1-(4-hydroxyphenyl)nonan-1-one

Traditional Name

1-(4-hydroxyphenyl)nonan-1-one

CAS Registry Number

14392-69-9

SMILES

CCCCCCCCC(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(16)12-10-13/h9-12,16H,2-8H2,1H3

InChI Key

JZBXYOOARNRUME-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Aryl alkyl ketone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037391)

Cellular substructure

Membrane (HMDB: HMDB0037391)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037391)

Source

Exogenous

Food

Food (HMDB: HMDB0037391)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Not Available

Nutrient (HMDB: HMDB0037391)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	12.16 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	0.01 g/L	ALOGPS
logP	5.24	ALOGPS
logP	4.6	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-6.9	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	8	ChemAxon
Refractivity	70.67 m³·mol⁻¹	ChemAxon
Polarizability	28.88 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]+	159.677	31661259
DarkChem	[M-H]-	159.708	31661259
DeepCCS	[M+H]+	163.228	30932474
DeepCCS	[M-H]-	159.949	30932474
DeepCCS	[M-2H]-	195.732	30932474
DeepCCS	[M+Na]+	171.896	30932474
AllCCS	[M+H]+	158.8	32859911
AllCCS	[M+H-H2O]+	155.1	32859911
AllCCS	[M+NH4]+	162.3	32859911
AllCCS	[M+Na]+	163.3	32859911
AllCCS	[M-H]-	163.9	32859911
AllCCS	[M+Na-2H]-	164.7	32859911
AllCCS	[M+HCOO]-	165.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
p-Hydroxynonanophenone	CCCCCCCCC(=O)C1=CC=C(O)C=C1	2927.6	Standard polar	33892256
p-Hydroxynonanophenone	CCCCCCCCC(=O)C1=CC=C(O)C=C1	2044.6	Standard non polar	33892256
p-Hydroxynonanophenone	CCCCCCCCC(=O)C1=CC=C(O)C=C1	2135.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
p-Hydroxynonanophenone,1TMS,isomer #1	CCCCCCCCC(=O)C1=CC=C(O[Si](C)(C)C)C=C1	2125.5	Semi standard non polar	33892256
p-Hydroxynonanophenone,1TBDMS,isomer #1	CCCCCCCCC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2359.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxynonanophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-f00e0eec6aeb20074744	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxynonanophenone GC-MS (1 TMS) - 70eV, Positive	splash10-0006-6920000000-976af6cb2bb96aef44b5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - p-Hydroxynonanophenone 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 - p-Hydroxynonanophenone 10V, Positive-QTOF	splash10-000i-0290000000-56a96bddc4c4c17a92d5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxynonanophenone 20V, Positive-QTOF	splash10-00di-5920000000-1fe784d412c16606f0b3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxynonanophenone 40V, Positive-QTOF	splash10-006x-9300000000-4729c33fe8a7b084ef25	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxynonanophenone 10V, Negative-QTOF	splash10-001i-0090000000-43ff9e7f59aad86abcf8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxynonanophenone 20V, Negative-QTOF	splash10-001i-1490000000-be508a031ee56af6cdf0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxynonanophenone 40V, Negative-QTOF	splash10-00ko-9710000000-d02a9c1cf389ae4099b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxynonanophenone 10V, Positive-QTOF	splash10-000i-0090000000-c9805888520e967e181b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxynonanophenone 20V, Positive-QTOF	splash10-00y0-7930000000-00eb0c5b087c2a09b288	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxynonanophenone 40V, Positive-QTOF	splash10-0604-9400000000-99fe4a12d10cb2653212	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxynonanophenone 10V, Negative-QTOF	splash10-001i-0090000000-9087f47ed0ae51229a17	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxynonanophenone 20V, Negative-QTOF	splash10-001l-4490000000-5386d55f2c54c4cea1be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - p-Hydroxynonanophenone 40V, Negative-QTOF	splash10-0006-9400000000-84eb5691b71bd31fa009	2021-09-24	Wishart 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

FDB016434

KNApSAcK ID

Not Available

Chemspider ID

146197

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

167093

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1860491

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for p-Hydroxynonanophenone (HMDB0037391)

MOL for HMDB0037391 (p-Hydroxynonanophenone)

3D MOL for HMDB0037391 (p-Hydroxynonanophenone)

3D SDF for HMDB0037391 (p-Hydroxynonanophenone)

3D-SDF for HMDB0037391 (p-Hydroxynonanophenone)

PDB for HMDB0037391 (p-Hydroxynonanophenone)

3D PDB for HMDB0037391 (p-Hydroxynonanophenone)

SMILES for HMDB0037391 (p-Hydroxynonanophenone)

INCHI for HMDB0037391 (p-Hydroxynonanophenone)

Structure for HMDB0037391 (p-Hydroxynonanophenone)

3D Structure for HMDB0037391 (p-Hydroxynonanophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra