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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:27:59 UTC

Update Date

2022-03-07 02:53:49 UTC

HMDB ID

HMDB0033710

Secondary Accession Numbers

HMDB33710

Metabolite Identification

Common Name

1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione

Description

1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 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. 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione has been detected, but not quantified in, herbs and spices. This could make 1-(4-hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione.

Structure

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

HMDB0033710
     RDKit          3D
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.3636    0.8421   -2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184   -0.1635   -1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -0.4954   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    0.1133   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.2429    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.3968    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.4208   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.1796    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    1.1995    0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.4479   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    0.4106   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    1.1794   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    0.2379    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    1.0259    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428    0.7524    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.5082   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961    1.2081   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4751    0.1053   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2092   -0.6810   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -0.3585    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -1.2302    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -1.8454    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -1.4934    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602   -2.1412    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4680    1.4375    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.4063    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.4433    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -0.4346   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -0.5047   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -1.4463   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    0.4427    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.8497    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    2.1233    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    0.9271    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    2.3981   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8869    1.8455   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3089   -0.1493   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8292   -1.5664    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753   -0.9828    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.5177    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -2.6148    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969   -1.9044   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

  Mrv0541 05061307182D          

 24 25  0  0  0  0            999 V2000
    3.5724    7.8375    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
    1.4289    4.9500    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
    0.7145    5.3625    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
    2.1434    6.1875    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
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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
    3.5724    6.1875    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
   -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
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
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 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
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 24  1  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033710

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(CCC(=O)CC(=O)CCC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,23H,7-8,10-11,14H2,1H3

> <INCHI_KEY>
NMQRUGZIKWUACB-UHFFFAOYSA-N

> <FORMULA>
C20H22O4

> <MOLECULAR_WEIGHT>
326.3863

> <EXACT_MASS>
326.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.74990487924041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-dione

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.4247141590000005

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.166483426177946

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.415854196038655

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889963169354681

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
93.17989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033710
     RDKit          3D
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.3636    0.8421   -2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184   -0.1635   -1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -0.4954   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    0.1133   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.2429    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.3968    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.4208   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.1796    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    1.1995    0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.4479   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    0.4106   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    1.1794   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    0.2379    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    1.0259    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428    0.7524    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.5082   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961    1.2081   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4751    0.1053   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2092   -0.6810   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -0.3585    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -1.2302    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -1.8454    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -1.4934    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602   -2.1412    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    0.4404   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    1.1778   -3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190    1.6913   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.8851   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    1.4375    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4423   -1.4433    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -0.4346   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3734   -1.4463   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    0.4427    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.8497    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    2.1233    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    0.9271    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    2.3981   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8869    1.8455   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3089   -0.1493   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9753   -0.9828    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.5177    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -2.6148    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969   -1.9044   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 44  1  0
 22 45  1  0
 24 46  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       6.668  14.630   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       2.667   9.240   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  10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  11.550   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      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   15                                                       
CONECT    6    4   15                                                       
CONECT    7   10   15                                                       
CONECT    8   11   16                                                       
CONECT    9   12   16                                                       
CONECT   10    7   17                                                       
CONECT   11    8   18                                                       
CONECT   12    9   19                                                       
CONECT   13   16   20                                                       
CONECT   14   17   18                                                       
CONECT   15    5    6    7                                                  
CONECT   16    8    9   13                                                  
CONECT   17   10   14   21                                                  
CONECT   18   11   14   22                                                  
CONECT   19   12   20   23                                                  
CONECT   20   13   19   24                                                  
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24    1   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0033710
HETATM    1  C1  UNL     1       6.364   0.842  -2.523  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.718  -0.163  -1.604  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.839  -0.495  -0.595  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.614   0.113  -0.440  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.746  -0.243   0.590  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.424   0.397   0.775  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.392  -0.421  -0.012  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.051   0.180   0.136  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.071   1.200   0.775  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.130  -0.448  -0.483  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.350   0.411  -0.197  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.715   1.179  -1.051  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.992   0.238   1.099  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.220   1.026   1.346  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.343   0.752   0.427  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.644   1.508  -0.673  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.696   1.208  -1.538  1.00  0.00           C  
HETATM   18  C15 UNL     1      -7.475   0.105  -1.286  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.209  -0.681  -0.192  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.170  -0.358   0.636  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.145  -1.230   1.460  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.375  -1.845   1.309  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.237  -1.493   0.289  1.00  0.00           C  
HETATM   24  O4  UNL     1       7.460  -2.141   0.179  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.730   0.440  -3.363  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.301   1.178  -3.052  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.819   1.691  -2.107  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.268   0.885  -1.098  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.468   1.437   0.388  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.124   0.406   1.851  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.442  -1.443   0.453  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.692  -0.435  -1.080  1.00  0.00           H  
HETATM   33  H9  UNL     1      -1.015  -0.505  -1.597  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.373  -1.446  -0.056  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.273   0.443   1.931  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.248  -0.850   1.250  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.940   2.123   1.266  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.554   0.927   2.422  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.042   2.398  -0.869  1.00  0.00           H  
HETATM   40  H16 UNL     1      -6.887   1.845  -2.397  1.00  0.00           H  
HETATM   41  H17 UNL     1      -8.309  -0.149  -1.953  1.00  0.00           H  
HETATM   42  H18 UNL     1      -7.829  -1.566   0.019  1.00  0.00           H  
HETATM   43  H19 UNL     1      -5.975  -0.983   1.485  1.00  0.00           H  
HETATM   44  H20 UNL     1       3.475  -1.518   2.270  1.00  0.00           H  
HETATM   45  H21 UNL     1       5.679  -2.615   1.991  1.00  0.00           H  
HETATM   46  H22 UNL     1       8.097  -1.904  -0.550  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   28
CONECT    5    6   21   21
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9    9   10
CONECT   10   11   33   34
CONECT   11   12   12   13
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   16   20
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19   41
CONECT   19   20   20   42
CONECT   20   43
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   24
CONECT   24   46
END

HMDB0033710
     RDKit          3D
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.3636    0.8421   -2.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7184   -0.1635   -1.6036 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388   -0.4954   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140    0.1133   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.2429    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.3968    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.4208   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    0.1796    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    1.1995    0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305   -0.4479   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    0.4106   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    1.1794   -1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921    0.2379    1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    1.0259    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428    0.7524    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6442    1.5082   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961    1.2081   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4751    0.1053   -1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2092   -0.6810   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -0.3585    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451   -1.2302    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3752   -1.8454    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -1.4934    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602   -2.1412    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    0.4404   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014    1.1778   -3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190    1.6913   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677    0.8851   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    1.4375    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.4063    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.4433    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923   -0.4346   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -0.5047   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -1.4463   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732    0.4427    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476   -0.8497    1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    2.1233    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543    0.9271    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425    2.3981   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8869    1.8455   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3089   -0.1493   -1.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8292   -1.5664    0.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9753   -0.9828    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745   -1.5177    2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6794   -2.6148    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969   -1.9044   -0.5496 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  3  1  0
 20 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione, 9ci	HMDB

Chemical Formula

C₂₀H₂₂O₄

Average Molecular Weight

326.3863

Monoisotopic Molecular Weight

326.151809192

IUPAC Name

1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-dione

Traditional Name

1-(4-hydroxy-3-methoxyphenyl)-7-phenylheptane-3,5-dione

CAS Registry Number

83161-94-8

SMILES

COC1=C(O)C=CC(CCC(=O)CC(=O)CCC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C20H22O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,23H,7-8,10-11,14H2,1H3

InChI Key

NMQRUGZIKWUACB-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
Gingerdione
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1,3-diketone
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Ketone
Ether
Organooxygen compound
Organic oxygen 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

Membrane (HMDB: HMDB0033710)
Cell membrane (HMDB: HMDB0033710)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033710)

Source

Exogenous

Exogenous (HMDB: HMDB0033710)

Food

Food (HMDB: HMDB0033710)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033710)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033710)

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	4.93 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	0.0098 g/L	ALOGPS
logP	3.64	ALOGPS
logP	4.42	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.42	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.18 m³·mol⁻¹	ChemAxon
Polarizability	35.75 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]+	179.189	31661259
DarkChem	[M-H]-	179.386	31661259
DeepCCS	[M+H]+	182.98	30932474
DeepCCS	[M-H]-	180.622	30932474
DeepCCS	[M-2H]-	214.198	30932474
DeepCCS	[M+Na]+	189.616	30932474
AllCCS	[M+H]+	182.4	32859911
AllCCS	[M+H-H2O]+	179.0	32859911
AllCCS	[M+NH4]+	185.6	32859911
AllCCS	[M+Na]+	186.5	32859911
AllCCS	[M-H]-	182.7	32859911
AllCCS	[M+Na-2H]-	183.0	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione	COC1=C(O)C=CC(CCC(=O)CC(=O)CCC2=CC=CC=C2)=C1	4197.9	Standard polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione	COC1=C(O)C=CC(CCC(=O)CC(=O)CCC2=CC=CC=C2)=C1	2630.3	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione	COC1=C(O)C=CC(CCC(=O)CC(=O)CCC2=CC=CC=C2)=C1	2753.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,1TMS,isomer #1	COC1=CC(CCC(=O)CC(=O)CCC2=CC=CC=C2)=CC=C1O[Si](C)(C)C	2828.0	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,1TMS,isomer #2	COC1=CC(CCC(=CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O	2874.3	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,1TMS,isomer #3	COC1=CC(CC=C(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O	2882.3	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,1TMS,isomer #4	COC1=CC(CCC(=O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O	2896.9	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,1TMS,isomer #5	COC1=CC(CCC(=O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O	2874.2	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #1	COC1=CC(CCC(=CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2918.2	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #1	COC1=CC(CCC(=CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2712.1	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #2	COC1=CC(CC=C(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2937.6	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #2	COC1=CC(CC=C(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2749.0	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #3	COC1=CC(CCC(=O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2942.6	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #3	COC1=CC(CCC(=O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2735.7	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #4	COC1=CC(CCC(=O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2921.5	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #4	COC1=CC(CCC(=O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2708.2	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #5	COC1=CC(CCC(=CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3011.6	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #5	COC1=CC(CCC(=CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2818.1	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #6	COC1=CC(CC=C(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2959.1	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #6	COC1=CC(CC=C(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2883.4	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #7	COC1=CC(CC=C(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3009.2	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TMS,isomer #7	COC1=CC(CC=C(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	2828.9	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TMS,isomer #1	COC1=CC(CCC(=CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3036.8	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TMS,isomer #1	COC1=CC(CCC(=CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2766.0	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TMS,isomer #2	COC1=CC(CC=C(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3007.6	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TMS,isomer #2	COC1=CC(CC=C(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2824.6	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TMS,isomer #3	COC1=CC(CC=C(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3040.0	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TMS,isomer #3	COC1=CC(CC=C(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2779.8	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,1TBDMS,isomer #1	COC1=CC(CCC(=O)CC(=O)CCC2=CC=CC=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3067.6	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,1TBDMS,isomer #2	COC1=CC(CCC(=CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3131.0	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,1TBDMS,isomer #3	COC1=CC(CC=C(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3138.8	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,1TBDMS,isomer #4	COC1=CC(CCC(=O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3155.9	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,1TBDMS,isomer #5	COC1=CC(CCC(=O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3132.3	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #1	COC1=CC(CCC(=CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3368.1	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #1	COC1=CC(CCC(=CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3120.0	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #2	COC1=CC(CC=C(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3391.6	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #2	COC1=CC(CC=C(CC(=O)CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3179.0	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #3	COC1=CC(CCC(=O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3397.6	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #3	COC1=CC(CCC(=O)CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3175.9	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #4	COC1=CC(CCC(=O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3374.4	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #4	COC1=CC(CCC(=O)C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3116.7	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #5	COC1=CC(CCC(=CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3519.4	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #5	COC1=CC(CCC(=CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3242.5	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #6	COC1=CC(CC=C(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3456.7	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #6	COC1=CC(CC=C(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3328.4	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #7	COC1=CC(CC=C(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3507.5	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,2TBDMS,isomer #7	COC1=CC(CC=C(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	3243.0	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TBDMS,isomer #1	COC1=CC(CCC(=CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3708.6	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TBDMS,isomer #1	COC1=CC(CCC(=CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3341.4	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TBDMS,isomer #2	COC1=CC(CC=C(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3677.1	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TBDMS,isomer #2	COC1=CC(CC=C(CC(=CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3422.7	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TBDMS,isomer #3	COC1=CC(CC=C(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3718.7	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione,3TBDMS,isomer #3	COC1=CC(CC=C(C=C(CCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3342.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione GC-MS (Non-derivatized) - 70eV, Positive	splash10-055o-2910000000-50ce7c50c331a2b3da4c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione GC-MS (1 TMS) - 70eV, Positive	splash10-008c-7963000000-02bc4feae1ef3a053a24	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 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 - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 10V, Positive-QTOF	splash10-004i-0519000000-0b8a15136257711fad47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 20V, Positive-QTOF	splash10-0059-1911000000-5788223f433059524f35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 40V, Positive-QTOF	splash10-0536-4900000000-2187721eb0a29c6ca07a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 10V, Negative-QTOF	splash10-004i-0209000000-723a84c22fd198458d78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 20V, Negative-QTOF	splash10-004i-1924000000-647e221e22700a124186	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 40V, Negative-QTOF	splash10-0a4m-8930000000-8008907329034770b372	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 10V, Negative-QTOF	splash10-004i-0209000000-c2ab4ca5651bf105047c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 20V, Negative-QTOF	splash10-0ab9-2926000000-e822256cf9bf89165816	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 40V, Negative-QTOF	splash10-0fmi-3493000000-0fc7bc67bb45beb40735	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 10V, Positive-QTOF	splash10-056r-0429000000-3129921ca50e3850ac0e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 20V, Positive-QTOF	splash10-0a4l-2921000000-947bcbd36df8e300b98f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione 40V, Positive-QTOF	splash10-0a4i-1900000000-6614ad4e8ab807a6db1d	2021-09-25	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

FDB011826

KNApSAcK ID

Not Available

Chemspider ID

30777028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13337758

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1837871

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 1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione (HMDB0033710)

MOL for HMDB0033710 (1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione)

3D MOL for HMDB0033710 (1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione)

3D SDF for HMDB0033710 (1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione)

3D-SDF for HMDB0033710 (1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione)

PDB for HMDB0033710 (1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione)

3D PDB for HMDB0033710 (1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione)

SMILES for HMDB0033710 (1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione)

INCHI for HMDB0033710 (1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione)

Structure for HMDB0033710 (1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione)

3D Structure for HMDB0033710 (1-(4-Hydroxy-3-methoxyphenyl)-7-phenyl-3,5-heptanedione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra