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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:32:40 UTC

Update Date

2022-03-07 02:56:48 UTC

HMDB ID

HMDB0040931

Secondary Accession Numbers

HMDB40931

Metabolite Identification

Common Name

1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one

Description

1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one has been detected, but not quantified in, herbs and spices. This could make 1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 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)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one.

Structure

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

HMDB0040931
     RDKit          3D
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one
 38 39  0  0  0  0  0  0  0  0999 V2000
    5.9510   -0.6540   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -0.6467   -0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -0.1230    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    0.4172   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    0.9410   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    1.6557   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206    1.6089   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    0.7843   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    1.1490   -1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -0.3398   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -0.9171    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.5961    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570    0.5895    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390    0.7471    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374   -0.3742    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -0.2222    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3396   -1.6142    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -1.7289    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    0.8752    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.3294    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -0.1738    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -0.7166    2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -1.5380   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    0.3129   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733   -0.6544   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.4569   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    2.3894   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    2.2980   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -0.8189   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -1.8220    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    1.5144    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932    1.7132    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   -0.1563    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166   -2.4618    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -2.7151    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    1.2838    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    0.2946    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924   -1.0872    2.1291 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
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  6  7  2  0
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 21  3  1  0
 18 12  1  0
  1 23  1  0
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 18 35  1  0
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 20 37  1  0
 22 38  1  0
M  END


  Mrv0541 05061312152D          

 22 23  0  0  0  0            999 V2000
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    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
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
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 21 17  1  0  0  0  0
 22  1  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040931

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)/C=C\C2=CC=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4-,10-5-

> <INCHI_KEY>
QVRYUUYYIWAQHV-AVWDGMTFSA-N

> <FORMULA>
C18H16O4

> <MOLECULAR_WEIGHT>
296.3172

> <EXACT_MASS>
296.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.412925442660516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z,4Z)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)penta-1,4-dien-3-one

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.060341847999999

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.63212227273076

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.909529090842835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.417544340031582

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
87.45219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,4Z)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)penta-1,4-dien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040931
     RDKit          3D
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one
 38 39  0  0  0  0  0  0  0  0999 V2000
    5.9510   -0.6540   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -0.6467   -0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -0.1230    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    0.4172   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    0.9410   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    1.6557   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206    1.6089   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    0.7843   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    1.1490   -1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -0.3398   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -0.9171    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.5961    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570    0.5895    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390    0.7471    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374   -0.3742    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -0.2222    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3396   -1.6142    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -1.7289    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    0.8752    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.3294    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -0.1738    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -0.7166    2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -1.5380   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    0.3129   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733   -0.6544   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.4569   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    2.3894   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    2.2980   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -0.8189   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -1.8220    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    1.5144    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932    1.7132    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   -0.1563    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166   -2.4618    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -2.7151    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    1.2838    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    0.2946    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924   -1.0872    2.1291 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  2  0
  7  8  1  0
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  8 10  1  0
 10 11  2  0
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 14 15  2  0
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 17 18  2  0
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 21  3  1  0
 18 12  1  0
  1 23  1  0
  1 24  1  0
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  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  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      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -5.390   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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    7   13                                                       
CONECT    3    8   13                                                       
CONECT    4    9   13                                                       
CONECT    5   10   14                                                       
CONECT    6   11   14                                                       
CONECT    7    2   15                                                       
CONECT    8    3   15                                                       
CONECT    9    4   16                                                       
CONECT   10    5   16                                                       
CONECT   11    6   17                                                       
CONECT   12   14   18                                                       
CONECT   13    2    3    4                                                  
CONECT   14    5    6   12                                                  
CONECT   15    7    8   19                                                  
CONECT   16    9   10   20                                                  
CONECT   17   11   18   21                                                  
CONECT   18   12   17   22                                                  
CONECT   19   15                                                            
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22    1   18                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0040931
HETATM    1  C1  UNL     1       5.951  -0.654  -1.521  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.427  -0.647  -0.202  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.169  -0.123   0.082  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.350   0.417  -0.868  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.087   0.941  -0.573  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.368   1.656  -1.550  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.121   1.609  -1.822  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.884   0.784  -1.220  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.074   1.149  -1.612  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.760  -0.340  -0.344  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.721  -0.917   0.286  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.109  -0.596   0.305  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.757   0.589   0.253  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.139   0.747   0.165  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.937  -0.374   0.130  1.00  0.00           C  
HETATM   16  O3  UNL     1      -7.320  -0.222   0.043  1.00  0.00           O  
HETATM   17  C14 UNL     1      -5.340  -1.614   0.184  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.984  -1.729   0.267  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.727   0.875   0.749  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.539   0.329   1.746  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.771  -0.174   1.405  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.581  -0.717   2.389  1.00  0.00           O  
HETATM   23  H1  UNL     1       5.649  -1.538  -2.092  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.691   0.313  -2.041  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.073  -0.654  -1.504  1.00  0.00           H  
HETATM   26  H4  UNL     1       3.662   0.457  -1.902  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.961   2.389  -2.207  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.273   2.298  -2.651  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.274  -0.819  -0.261  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.398  -1.822   0.927  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.194   1.514   0.366  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.593   1.713   0.124  1.00  0.00           H  
HETATM   33  H11 UNL     1      -7.869  -0.156   0.887  1.00  0.00           H  
HETATM   34  H12 UNL     1      -6.017  -2.462   0.154  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.538  -2.715   0.309  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.798   1.284   1.106  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.217   0.295   2.780  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.492  -1.087   2.129  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   26
CONECT    5    6   19   19
CONECT    6    7    7   27
CONECT    7    8   28
CONECT    8    9    9   10
CONECT   10   11   11   29
CONECT   11   12   30
CONECT   12   13   13   18
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   16   17
CONECT   16   33
CONECT   17   18   18   34
CONECT   18   35
CONECT   19   20   36
CONECT   20   21   21   37
CONECT   21   22
CONECT   22   38
END

HMDB0040931
     RDKit          3D
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one
 38 39  0  0  0  0  0  0  0  0999 V2000
    5.9510   -0.6540   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272   -0.6467   -0.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1693   -0.1230    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    0.4172   -0.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869    0.9410   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3677    1.6557   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206    1.6089   -1.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8837    0.7843   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740    1.1490   -1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601   -0.3398   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -0.9171    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.5961    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570    0.5895    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390    0.7471    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9374   -0.3742    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203   -0.2222    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3396   -1.6142    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840   -1.7289    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    0.8752    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    0.3294    1.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -0.1738    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -0.7166    2.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -1.5380   -2.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    0.3129   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0733   -0.6544   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.4569   -1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9606    2.3894   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    2.2980   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -0.8189   -0.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -1.8220    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942    1.5144    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5932    1.7132    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   -0.1563    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166   -2.4618    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385   -2.7151    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    1.2838    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    0.2946    2.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924   -1.0872    2.1291 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 18 12  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₄

Average Molecular Weight

296.3172

Monoisotopic Molecular Weight

296.104859

IUPAC Name

(1Z,4Z)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)penta-1,4-dien-3-one

Traditional Name

(1Z,4Z)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)penta-1,4-dien-3-one

CAS Registry Number

148625-88-1

SMILES

COC1=C(O)C=CC(\C=C/C(=O)/C=C\C2=CC=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4-,10-5-

InChI Key

QVRYUUYYIWAQHV-AVWDGMTFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Anisole
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Enone
Alpha,beta-unsaturated ketone
Acryloyl-group
Ketone
Ether
Organic oxygen compound
Carbonyl group
Organooxygen compound
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: HMDB0040931)
Cell membrane (HMDB: HMDB0040931)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040931)

Source

Exogenous

Exogenous (HMDB: HMDB0040931)

Food

Food (HMDB: HMDB0040931)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040931)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040931)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	161.5 - 162.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0085 g/L	ALOGPS
logP	3.79	ALOGPS
logP	4.06	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.45 m³·mol⁻¹	ChemAxon
Polarizability	30.41 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
DeepCCS	[M+H]+	179.367	30932474
DeepCCS	[M-H]-	177.009	30932474
DeepCCS	[M-2H]-	211.059	30932474
DeepCCS	[M+Na]+	186.558	30932474
AllCCS	[M+H]+	171.9	32859911
AllCCS	[M+H-H2O]+	168.1	32859911
AllCCS	[M+NH4]+	175.4	32859911
AllCCS	[M+Na]+	176.4	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	170.2	32859911
AllCCS	[M+HCOO]-	170.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	7.34 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1859 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.89 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2251.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	277.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	168.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	622.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	458.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1334.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	452.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1212.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	361.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	391.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	321.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	229.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one	COC1=C(O)C=CC(\C=C/C(=O)/C=C\C2=CC=C(O)C=C2)=C1	5045.3	Standard polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one	COC1=C(O)C=CC(\C=C/C(=O)/C=C\C2=CC=C(O)C=C2)=C1	2888.4	Standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one	COC1=C(O)C=CC(\C=C/C(=O)/C=C\C2=CC=C(O)C=C2)=C1	3308.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one,1TMS,isomer #1	COC1=CC(/C=C\C(=O)/C=C\C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C	3138.0	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one,1TMS,isomer #2	COC1=CC(/C=C\C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O	3160.9	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one,2TMS,isomer #1	COC1=CC(/C=C\C(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C=C2)=CC=C1O[Si](C)(C)C	3185.6	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one,1TBDMS,isomer #1	COC1=CC(/C=C\C(=O)/C=C\C2=CC=C(O)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3422.1	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one,1TBDMS,isomer #2	COC1=CC(/C=C\C(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O	3440.6	Semi standard non polar	33892256
1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one,2TBDMS,isomer #1	COC1=CC(/C=C\C(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3752.7	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 - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-0930000000-1977ab1ad2c717b3f800	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one GC-MS (2 TMS) - 70eV, Positive	splash10-004i-1334900000-a22e7f5530763c373eb4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 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)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 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)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 10V, Positive-QTOF	splash10-0002-0590000000-7ae2cb52f46b9c454955	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 20V, Positive-QTOF	splash10-0a4s-0930000000-6579360998895dfe6dfc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 40V, Positive-QTOF	splash10-0ar9-4910000000-1f728ff523938cd49ff2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 10V, Negative-QTOF	splash10-0002-0190000000-4fc11ae3d39d7fc1a799	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 20V, Negative-QTOF	splash10-0002-0790000000-e7dbaeb2dc86106dc31e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 40V, Negative-QTOF	splash10-014j-1960000000-19491b6ad54c3e9f5bbf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 10V, Positive-QTOF	splash10-0002-0090000000-473354095014eecfd6c6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 20V, Positive-QTOF	splash10-0002-0930000000-fb70ef864ba0d07c5266	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 40V, Positive-QTOF	splash10-0ar0-2930000000-24ad9434ec880f76679b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 10V, Negative-QTOF	splash10-0002-0090000000-574187b69a34f577d14f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 20V, Negative-QTOF	splash10-00kf-0690000000-b28f7034ede8538fac56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one 40V, Negative-QTOF	splash10-014l-0690000000-6e67ccbae61d4b7e6f8e	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

FDB020772

KNApSAcK ID

Not Available

Chemspider ID

30777524

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752987

PDB ID

Not Available

ChEBI ID

174813

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one (HMDB0040931)

MOL for HMDB0040931 (1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one)

3D MOL for HMDB0040931 (1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one)

3D SDF for HMDB0040931 (1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one)

3D-SDF for HMDB0040931 (1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one)

PDB for HMDB0040931 (1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one)

3D PDB for HMDB0040931 (1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one)

SMILES for HMDB0040931 (1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one)

INCHI for HMDB0040931 (1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one)

Structure for HMDB0040931 (1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one)

3D Structure for HMDB0040931 (1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra