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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:39:00 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033877

Secondary Accession Numbers

HMDB33877

Metabolite Identification

Common Name

1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione

Description

1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione, also known as mono-O-demethylcurcumin, 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-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione has been detected, but not quantified in, herbs and spices. This could make 1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione.

Structure

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


  Mrv0541 05061307252D          

 26 27  0  0  0  0            999 V2000
   -3.0112    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 21 25  1  0  0  0  0
M  END

HMDB0033877
     RDKit          3D
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.0724    1.1949    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920    1.3079    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459    0.9029    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689    0.4156    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.0126   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.4865   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -0.8948   -1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -1.3791   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.7692   -2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -1.3988    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -1.9352    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -3.1941    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.0137    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4206    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -0.5213    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    0.8491    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    1.6590    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    1.1290    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    1.9566    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -0.2456    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -0.7783    0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -1.0429    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    0.1141   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    0.6051   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5302    1.0038   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8263    1.5013   -1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003    1.5692    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    1.8342    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7399    0.1539    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    0.3515    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.5217    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -0.8711   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -0.3382    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -2.0074    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.0434    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -2.5032    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    1.3193    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    2.7347    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190    1.5146    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -1.7855    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595   -2.1292    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -0.1856   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498    0.6817   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3159    1.6020   -2.0143 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END


  Mrv0541 05061307252D          

 26 27  0  0  0  0            999 V2000
   -3.0112    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5626    3.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1569    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033877

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+

> <INCHI_KEY>
FFRFJIZJLZXEJX-YPCIICBESA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20728213764755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.978630495

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.422803178141692

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.810824895715108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.502437807259984

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
99.3283

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033877
     RDKit          3D
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.0724    1.1949    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920    1.3079    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459    0.9029    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689    0.4156    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.0126   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.4865   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -0.8948   -1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -1.3791   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.7692   -2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -1.3988    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -1.9352    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -3.1941    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.0137    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4206    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -0.5213    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    0.8491    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    1.6590    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    1.1290    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    1.9566    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -0.2456    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -0.7783    0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -1.0429    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    0.1141   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    0.6051   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5302    1.0038   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8263    1.5013   -1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003    1.5692    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    1.8342    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7399    0.1539    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    0.3515    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.5217    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -0.8711   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -0.3382    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -2.0074    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.0434    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -2.5032    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    1.3193    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    2.7347    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190    1.5146    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -1.7855    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595   -2.1292    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -0.1856   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498    0.6817   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3159    1.6020   -2.0143 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  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      -5.621   4.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.287   5.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.952   4.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.618   5.089   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.284   4.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.050   5.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.384   4.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.719   5.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.053   4.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.958   5.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.292   4.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.292   2.778   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.958   2.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.621   2.778   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.053   2.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.395   2.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.727   2.778   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.727   4.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.395   5.089   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.626   5.089   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.061   5.089   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.618   6.631   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.050   6.631   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.626   2.006   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.398   4.320   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.061   2.006   0.000  0.00  0.00           O+0
CONECT    1    2   10   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   15   19                                                  
CONECT   10    1   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14    1   13                                                       
CONECT   15    9   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19   21                                                  
CONECT   19    9   18                                                       
CONECT   20   11                                                            
CONECT   21   18   25                                                       
CONECT   22    4                                                            
CONECT   23    6                                                            
CONECT   24   12                                                            
CONECT   25   21                                                            
CONECT   26   17                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0033877
HETATM    1  C1  UNL     1      -6.072   1.195   2.575  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.692   1.308   1.309  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.946   0.903   0.197  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.669   0.416   0.309  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.923   0.013  -0.784  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.584  -0.486  -0.570  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.810  -0.895  -1.554  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.480  -1.379  -1.242  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.252  -1.769  -2.181  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.029  -1.399   0.166  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.352  -1.935   0.190  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.525  -3.194   0.155  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.478  -1.014   0.253  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.732  -1.421   0.277  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.885  -0.521   0.340  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.783   0.849   0.378  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.916   1.659   0.438  1.00  0.00           C  
HETATM   18  C15 UNL     1       7.187   1.129   0.463  1.00  0.00           C  
HETATM   19  O4  UNL     1       8.310   1.957   0.524  1.00  0.00           O  
HETATM   20  C16 UNL     1       7.300  -0.246   0.426  1.00  0.00           C  
HETATM   21  O5  UNL     1       8.579  -0.778   0.450  1.00  0.00           O  
HETATM   22  C17 UNL     1       6.179  -1.043   0.366  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.507   0.114  -2.019  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.797   0.605  -2.145  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.530   1.004  -1.048  1.00  0.00           C  
HETATM   26  O6  UNL     1      -7.826   1.501  -1.136  1.00  0.00           O  
HETATM   27  H1  UNL     1      -6.800   1.569   3.325  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.154   1.834   2.585  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.740   0.154   2.778  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.240   0.352   1.320  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.211  -0.522   0.455  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.152  -0.871  -2.566  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.010  -0.338   0.536  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.695  -2.007   0.815  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.273   0.043   0.280  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.865  -2.503   0.247  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.812   1.319   0.361  1.00  0.00           H  
HETATM   38  H12 UNL     1       5.838   2.735   0.468  1.00  0.00           H  
HETATM   39  H13 UNL     1       9.219   1.515   0.541  1.00  0.00           H  
HETATM   40  H14 UNL     1       8.663  -1.785   0.423  1.00  0.00           H  
HETATM   41  H15 UNL     1       6.259  -2.129   0.336  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.973  -0.186  -2.906  1.00  0.00           H  
HETATM   43  H17 UNL     1      -6.250   0.682  -3.124  1.00  0.00           H  
HETATM   44  H18 UNL     1      -8.316   1.602  -2.014  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9    9   10
CONECT   10   11   33   34
CONECT   11   12   12   13
CONECT   13   14   14   35
CONECT   14   15   36
CONECT   15   16   16   22
CONECT   16   17   37
CONECT   17   18   18   38
CONECT   18   19   20
CONECT   19   39
CONECT   20   21   22   22
CONECT   21   40
CONECT   22   41
CONECT   23   24   42
CONECT   24   25   25   43
CONECT   25   26
CONECT   26   44
END

HMDB0033877
     RDKit          3D
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione
 44 45  0  0  0  0  0  0  0  0999 V2000
   -6.0724    1.1949    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6920    1.3079    1.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9459    0.9029    0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6689    0.4156    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.0126   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -0.4865   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -0.8948   -1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -1.3791   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525   -1.7692   -2.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -1.3988    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -1.9352    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -3.1941    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.0137    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4206    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8852   -0.5213    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7829    0.8491    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    1.6590    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1872    1.1290    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    1.9566    0.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -0.2456    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -0.7783    0.4504 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -1.0429    0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5070    0.1141   -2.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7969    0.6051   -2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5302    1.0038   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8263    1.5013   -1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003    1.5692    3.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    1.8342    2.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7399    0.1539    2.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    0.3515    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.5217    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -0.8711   -2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -0.3382    0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947   -2.0074    0.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.0434    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -2.5032    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    1.3193    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    2.7347    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190    1.5146    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625   -1.7855    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595   -2.1292    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -0.1856   -2.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2498    0.6817   -3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3159    1.6020   -2.0143 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  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 13 35  1  0
 14 36  1  0
 16 37  1  0
 17 38  1  0
 19 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
mono-O-Demethylcurcumin	HMDB
(1E,6E)-1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione	MeSH
Demethylcurcumin	MeSH

Chemical Formula

C₂₀H₁₈O₆

Average Molecular Weight

354.3533

Monoisotopic Molecular Weight

354.110338308

IUPAC Name

(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

Traditional Name

(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione

CAS Registry Number

149732-51-4

SMILES

COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C20H18O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h2-11,23-25H,12H2,1H3/b6-2+,7-3+

InChI Key

FFRFJIZJLZXEJX-YPCIICBESA-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
Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Catechol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
1,3-diketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033877)

Cellular substructure

Membrane (HMDB: HMDB0033877)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033877)

Source

Exogenous

Food

Food (HMDB: HMDB0033877)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033877)

Not Available

Nutrient (HMDB: HMDB0033877)

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	63.01 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	0.0072 g/L	ALOGPS
logP	3.34	ALOGPS
logP	3.98	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.81	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.33 m³·mol⁻¹	ChemAxon
Polarizability	36.21 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]+	180.312	30932474
DeepCCS	[M-H]-	177.954	30932474
DeepCCS	[M-2H]-	212.154	30932474
DeepCCS	[M+Na]+	187.681	30932474
AllCCS	[M+H]+	187.6	32859911
AllCCS	[M+H-H2O]+	184.3	32859911
AllCCS	[M+NH4]+	190.7	32859911
AllCCS	[M+Na]+	191.6	32859911
AllCCS	[M-H]-	183.4	32859911
AllCCS	[M+Na-2H]-	183.6	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione	COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)=CC=C1O	5997.9	Standard polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione	COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)=CC=C1O	3457.2	Standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione	COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(O)=C(O)C=C2)=CC=C1O	3759.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,1TMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	3574.1	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,1TMS,isomer #2	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O	3592.3	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,1TMS,isomer #3	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O[Si](C)(C)C	3636.8	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,1TMS,isomer #4	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O)C(O)=C2)O[Si](C)(C)C)=CC=C1O	3831.7	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,1TMS,isomer #5	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O)C(O)=C2)O[Si](C)(C)C)=CC=C1O	3829.9	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	3601.4	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TMS,isomer #2	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	3603.5	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TMS,isomer #3	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)=CC=C1O	3731.6	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TMS,isomer #4	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)=CC=C1O	3733.5	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TMS,isomer #5	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)=CC=C1O[Si](C)(C)C	3609.0	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TMS,isomer #6	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)=CC=C1O	3746.9	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TMS,isomer #7	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)=CC=C1O	3748.7	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TMS,isomer #8	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O)C(O)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3778.8	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TMS,isomer #9	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O)C(O)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3777.2	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	3627.6	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TMS,isomer #2	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)=CC=C1O	3737.1	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TMS,isomer #3	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)=CC=C1O	3739.0	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TMS,isomer #4	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3752.3	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TMS,isomer #5	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3752.3	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TMS,isomer #6	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3749.0	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TMS,isomer #7	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3748.3	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,4TMS,isomer #1	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3766.0	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,4TMS,isomer #1	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3678.3	Standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,4TMS,isomer #2	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3767.8	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,4TMS,isomer #2	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3677.6	Standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	3874.6	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O	3894.0	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3930.5	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,1TBDMS,isomer #4	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4121.7	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,1TBDMS,isomer #5	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4120.0	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4191.1	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4194.9	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TBDMS,isomer #3	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4360.0	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4361.0	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4197.3	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TBDMS,isomer #6	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4373.3	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TBDMS,isomer #7	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4375.0	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TBDMS,isomer #8	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4350.8	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,2TBDMS,isomer #9	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4352.1	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4424.0	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TBDMS,isomer #2	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4564.1	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4565.4	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TBDMS,isomer #4	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4569.3	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TBDMS,isomer #5	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4567.7	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TBDMS,isomer #6	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4575.9	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,3TBDMS,isomer #7	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4575.7	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,4TBDMS,isomer #1	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4717.8	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,4TBDMS,isomer #1	COC1=CC(/C=C/C(=CC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4466.0	Standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4717.4	Semi standard non polar	33892256
1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione,4TBDMS,isomer #2	COC1=CC(/C=C/C(=O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4466.4	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-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-01p9-0901000000-2f9b09780534392f1365	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-1041390000-6e5ea87189c2c942a623	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 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-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 10V, Positive-QTOF	splash10-0a4i-0519000000-b2413f39911d7fdff45a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 20V, Positive-QTOF	splash10-01ti-0911000000-17333b98ae35d4a62e12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 40V, Positive-QTOF	splash10-0551-2900000000-c82bf9f19974620ac7b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 10V, Negative-QTOF	splash10-0udi-0219000000-631ba24004b667e9fbb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 20V, Negative-QTOF	splash10-0ug0-0925000000-99fdf19751e8905e2920	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 40V, Negative-QTOF	splash10-004r-0911000000-b7dfa8dfdf15a08df4d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 10V, Negative-QTOF	splash10-0udi-0739000000-72d57f70c26f49c1c417	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 20V, Negative-QTOF	splash10-0019-0911000000-2b025c4ebab42b231874	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 40V, Negative-QTOF	splash10-001r-0911000000-a524f06911075fea23e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 10V, Positive-QTOF	splash10-0a6r-0907000000-76c88c16511848af705c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 20V, Positive-QTOF	splash10-06tk-0954000000-53b8ba22427f12f6668d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione 40V, Positive-QTOF	splash10-029j-0910000000-c057519945264c5a03c6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB012070

KNApSAcK ID

Not Available

Chemspider ID

4579943

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5469426

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839021

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-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione (HMDB0033877)

MOL for HMDB0033877 (1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)

3D MOL for HMDB0033877 (1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)

3D SDF for HMDB0033877 (1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)

3D-SDF for HMDB0033877 (1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)

PDB for HMDB0033877 (1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)

3D PDB for HMDB0033877 (1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)

SMILES for HMDB0033877 (1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)

INCHI for HMDB0033877 (1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)

Structure for HMDB0033877 (1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)

3D Structure for HMDB0033877 (1-(3,4-Dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra