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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:00:30 UTC

Update Date

2022-03-07 02:53:39 UTC

HMDB ID

HMDB0033294

Secondary Accession Numbers

HMDB33294

Metabolite Identification

Common Name

5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone

Description

5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone has been detected, but not quantified in, herbs and spices. This could make 5-methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone.

Structure

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

HMDB0033294
     RDKit          3D
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.0785   -3.5587    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -2.2108    0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -1.9729   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -1.1355    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   -0.8058   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.0249   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177   -0.4804   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358    0.3917    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822    1.7461    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056    2.6413    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    2.2624   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.3953   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.4189   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -0.1514   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    0.8864   -1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.1070   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    1.3296   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    1.3184    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219    1.4004   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    1.3847   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338    1.2897    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    1.2085    1.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    1.2233    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1824   -0.2811   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -1.7883   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6388    3.3323   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    1.8584   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -1.3952   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -2.1993   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -0.6480    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.4954   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.9363   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    1.8163    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    1.4756   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4475   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840    1.2819    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.1349    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    1.1612    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END


  Mrv0541 05061307022D          

 23 24  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
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    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
    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
   -2.8579    4.9500    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
    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
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   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    4.9500    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
    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
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
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 11  7  1  0  0  0  0
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 13  9  1  0  0  0  0
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 21 18  1  0  0  0  0
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 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033294

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(CCC1=CC=C(O)C=C1)CC(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-23-20(14-10-17-7-11-18(21)12-8-17)15-19(22)13-9-16-5-3-2-4-6-16/h2-8,11-12,20-21H,9-10,13-15H2,1H3

> <INCHI_KEY>
XXVCRBHITJEJAY-UHFFFAOYSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.4028

> <EXACT_MASS>
312.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69641092856898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(4-hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.661984222666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.747670284315213

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.295946235867497

> <JCHEM_PKA_STRONGEST_BASIC>
-4.125513614366746

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.2902

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(4-hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033294
     RDKit          3D
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.0785   -3.5587    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -2.2108    0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -1.9729   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -1.1355    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   -0.8058   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.0249   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177   -0.4804   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358    0.3917    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822    1.7461    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056    2.6413    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    2.2624   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.3953   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.4189   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -0.1514   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    0.8864   -1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.1070   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    1.3296   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    1.3184    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219    1.4004   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    1.3847   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338    1.2897    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    1.2085    1.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    1.2233    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -3.7741    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -3.9921    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9531   -2.1993   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -0.6480    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.4954   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.9363   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    1.8163    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    1.4475   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840    1.2819    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.1349    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    1.1612    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  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      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  11.550   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       2.667   9.240   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       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   16                                                       
CONECT    6    4   16                                                       
CONECT    7   11   17                                                       
CONECT    8   12   17                                                       
CONECT    9   13   16                                                       
CONECT   10   14   17                                                       
CONECT   11    7   18                                                       
CONECT   12    8   18                                                       
CONECT   13    9   19                                                       
CONECT   14   10   20                                                       
CONECT   15   19   20                                                       
CONECT   16    5    6    9                                                  
CONECT   17    7    8   10                                                  
CONECT   18   11   12   21                                                  
CONECT   19   13   15   22                                                  
CONECT   20   14   15   23                                                  
CONECT   21   18                                                            
CONECT   22   19                                                            
CONECT   23    1   20                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0033294
HETATM    1  C1  UNL     1       0.079  -3.559   1.252  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.063  -2.211   0.918  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.678  -1.973  -0.236  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.850  -1.136   0.127  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.744  -0.806  -1.039  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.898   0.025  -0.656  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.118  -0.480  -0.253  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.136   0.392   0.087  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.982   1.746   0.038  1.00  0.00           C  
HETATM   10  O2  UNL     1      -7.006   2.641   0.380  1.00  0.00           O  
HETATM   11  C9  UNL     1      -4.777   2.262  -0.361  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.746   1.395  -0.704  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.168  -1.419  -1.351  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.821  -0.151  -1.032  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.200   0.886  -1.129  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.235  -0.107  -0.589  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.691   1.330  -0.329  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.107   1.318   0.112  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.122   1.400  -0.816  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.444   1.385  -0.357  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.734   1.290   0.989  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.710   1.208   1.907  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.408   1.223   1.464  1.00  0.00           C  
HETATM   24  H1  UNL     1       0.654  -3.774   2.156  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.939  -3.992   1.274  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.611  -4.109   0.421  1.00  0.00           H  
HETATM   27  H4  UNL     1      -1.064  -2.973  -0.575  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.475  -0.163   0.558  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.388  -1.628   0.954  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.182  -0.281  -1.822  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.168  -1.788  -1.392  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.260  -1.554  -0.208  1.00  0.00           H  
HETATM   33  H10 UNL     1      -7.092  -0.011   0.403  1.00  0.00           H  
HETATM   34  H11 UNL     1      -7.011   2.904   1.376  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.639   3.332  -0.405  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.816   1.858  -1.012  1.00  0.00           H  
HETATM   37  H14 UNL     1      -0.465  -1.395  -2.267  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.953  -2.199  -1.562  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.377  -0.648   0.381  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.924  -0.495  -1.377  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.590   1.936  -1.256  1.00  0.00           H  
HETATM   42  H19 UNL     1       2.052   1.816   0.430  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.901   1.476  -1.881  1.00  0.00           H  
HETATM   44  H21 UNL     1       7.275   1.447  -1.064  1.00  0.00           H  
HETATM   45  H22 UNL     1       7.784   1.282   1.289  1.00  0.00           H  
HETATM   46  H23 UNL     1       5.952   1.135   2.950  1.00  0.00           H  
HETATM   47  H24 UNL     1       3.582   1.161   2.158  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4   13   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7    7   12
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   11
CONECT   10   34
CONECT   11   12   12   35
CONECT   12   36
CONECT   13   14   37   38
CONECT   14   15   15   16
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   19   19   23
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   22   45
CONECT   22   23   23   46
CONECT   23   47
END

HMDB0033294
     RDKit          3D
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone
 47 48  0  0  0  0  0  0  0  0999 V2000
    0.0785   -3.5587    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -2.2108    0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -1.9729   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -1.1355    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7445   -0.8058   -1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.0249   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177   -0.4804   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1358    0.3917    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822    1.7461    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056    2.6413    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    2.2624   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.3953   -0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -1.4189   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -0.1514   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005    0.8864   -1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.1070   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6910    1.3296   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    1.3184    0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219    1.4004   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441    1.3847   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7338    1.2897    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098    1.2085    1.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    1.2233    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -3.7741    2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -3.9921    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   -4.1091    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -2.9726   -0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -0.1626    0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -1.6277    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -0.2811   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -1.7883   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2598   -1.5542   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0920   -0.0105    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0111    2.9043    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388    3.3323   -0.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8162    1.8584   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4653   -1.3952   -2.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -2.1993   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -0.6480    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -0.4954   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.9363   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    1.8163    0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    1.4756   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4475   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7840    1.2819    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.1349    2.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5817    1.1612    2.1577 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  3 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 12  6  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-(4-Hydroxyphenyl)-5-methoxy-1-phenyl-3-heptanone	HMDB

Chemical Formula

C₂₀H₂₄O₃

Average Molecular Weight

312.4028

Monoisotopic Molecular Weight

312.172544634

IUPAC Name

7-(4-hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one

Traditional Name

7-(4-hydroxyphenyl)-5-methoxy-1-phenylheptan-3-one

CAS Registry Number

100667-53-6

SMILES

COC(CCC1=CC=C(O)C=C1)CC(=O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C20H24O3/c1-23-20(14-10-17-7-11-18(21)12-8-17)15-19(22)13-9-16-5-3-2-4-6-16/h2-8,11-12,20-21H,9-10,13-15H2,1H3

InChI Key

XXVCRBHITJEJAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	68 - 70 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	21.34 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	0.0047 g/L	ALOGPS
logP	4.18	ALOGPS
logP	4.66	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	10.3	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	92.29 m³·mol⁻¹	ChemAxon
Polarizability	35.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.847	31661259
DarkChem	[M-H]-	175.972	31661259
DeepCCS	[M+H]+	175.422	30932474
DeepCCS	[M-H]-	173.064	30932474
DeepCCS	[M-2H]-	205.95	30932474
DeepCCS	[M+Na]+	181.515	30932474
AllCCS	[M+H]+	180.6	32859911
AllCCS	[M+H-H2O]+	177.1	32859911
AllCCS	[M+NH4]+	183.8	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	182.0	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone	COC(CCC1=CC=C(O)C=C1)CC(=O)CCC1=CC=CC=C1	3816.1	Standard polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone	COC(CCC1=CC=C(O)C=C1)CC(=O)CCC1=CC=CC=C1	2426.9	Standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone	COC(CCC1=CC=C(O)C=C1)CC(=O)CCC1=CC=CC=C1	2701.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,1TMS,isomer #1	COC(CCC1=CC=C(O[Si](C)(C)C)C=C1)CC(=O)CCC1=CC=CC=C1	2661.3	Semi standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,1TMS,isomer #2	COC(CCC1=CC=C(O)C=C1)CC(=CCC1=CC=CC=C1)O[Si](C)(C)C	2790.5	Semi standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,1TMS,isomer #3	COC(C=C(CCC1=CC=CC=C1)O[Si](C)(C)C)CCC1=CC=C(O)C=C1	2792.9	Semi standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #1	COC(CCC1=CC=C(O[Si](C)(C)C)C=C1)CC(=CCC1=CC=CC=C1)O[Si](C)(C)C	2794.9	Semi standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #1	COC(CCC1=CC=C(O[Si](C)(C)C)C=C1)CC(=CCC1=CC=CC=C1)O[Si](C)(C)C	2513.2	Standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #2	COC(C=C(CCC1=CC=CC=C1)O[Si](C)(C)C)CCC1=CC=C(O[Si](C)(C)C)C=C1	2766.3	Semi standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,2TMS,isomer #2	COC(C=C(CCC1=CC=CC=C1)O[Si](C)(C)C)CCC1=CC=C(O[Si](C)(C)C)C=C1	2452.5	Standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,1TBDMS,isomer #1	COC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)CC(=O)CCC1=CC=CC=C1	2889.7	Semi standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,1TBDMS,isomer #2	COC(CCC1=CC=C(O)C=C1)CC(=CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3042.8	Semi standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,1TBDMS,isomer #3	COC(C=C(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)CCC1=CC=C(O)C=C1	3044.1	Semi standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #1	COC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)CC(=CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	3249.3	Semi standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #1	COC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)CC(=CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2949.3	Standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #2	COC(C=C(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3223.4	Semi standard non polar	33892256
5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone,2TBDMS,isomer #2	COC(C=C(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2866.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7i-1910000000-3cdd7e60e7c44c132e82	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone GC-MS (1 TMS) - 70eV, Positive	splash10-001i-3941000000-461672f582bbb083d787	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 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 - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 10V, Positive-QTOF	splash10-03di-0559000000-2e66943b702fc063d91c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 20V, Positive-QTOF	splash10-053r-1920000000-ddde4af23d70fd29f2a2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 40V, Positive-QTOF	splash10-0a59-4900000000-28c0c4fb2d8da545874f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 10V, Negative-QTOF	splash10-03di-0219000000-95c585427eaaf8bf9ec8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 20V, Negative-QTOF	splash10-03dj-0933000000-a1699aa93e4b75f75f7c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 40V, Negative-QTOF	splash10-052b-4910000000-ec13c56fbbecc40e15c0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 10V, Positive-QTOF	splash10-03e9-1493000000-73fae92725114fb3a804	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 20V, Positive-QTOF	splash10-0a5c-3920000000-147bb00e67f2e838b86b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 40V, Positive-QTOF	splash10-0a4l-4900000000-644af0207993f8c25ba1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 10V, Negative-QTOF	splash10-03di-0149000000-fb20d1d69f7fb41265ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 20V, Negative-QTOF	splash10-00aj-1951000000-0b3e04074fa8ec5abe58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone 40V, Negative-QTOF	splash10-054o-4902000000-2304261c74afa9dbee1b	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

FDB011318

KNApSAcK ID

C00056320

Chemspider ID

4477748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5319455

PDB ID

Not Available

ChEBI ID

175000

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1834541

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone → 3,4,5-trihydroxy-6-[4-(3-methoxy-5-oxo-7-phenylheptyl)phenoxy]oxane-2-carboxylic acid	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone → [4-(3-methoxy-5-oxo-7-phenylheptyl)phenyl]oxidanesulfonic acid	details

Showing metabocard for 5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone (HMDB0033294)

MOL for HMDB0033294 (5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone)

3D MOL for HMDB0033294 (5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone)

3D SDF for HMDB0033294 (5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone)

3D-SDF for HMDB0033294 (5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone)

PDB for HMDB0033294 (5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone)

3D PDB for HMDB0033294 (5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone)

SMILES for HMDB0033294 (5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone)

INCHI for HMDB0033294 (5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone)

Structure for HMDB0033294 (5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone)

3D Structure for HMDB0033294 (5-Methoxy-7-(4-hydroxyphenyl)-1-phenyl-3-heptanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions