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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:53:07 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040355

Secondary Accession Numbers

HMDB40355

Metabolite Identification

Common Name

7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione

Description

7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione has been detected, but not quantified in, a few different foods, such as beverages, herbs and spices, and root vegetables. This could make 7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione.

Structure

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

  Mrv0541 05061311472D          

 28 29  0  0  0  0            999 V2000
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  1  1  0  0  0  0
 27 20  1  0  0  0  0
 28  2  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0040355
     RDKit          3D
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione
 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.7856    2.4954    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233    1.6820   -0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913    0.5618   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131    0.2709    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330   -0.8337    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.0017    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -1.4038    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -1.7518    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.7266   -0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -2.2455    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -1.3051   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -1.6539   -1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.0229    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    0.8580   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    2.1445    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    0.3073    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -0.8817    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -1.3298    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901   -0.6250    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982   -1.0887    0.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574    0.6074   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    1.2973   -0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    2.0062   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221    1.0244   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -1.6485   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   -1.3584   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -0.2764   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3397   -0.0095   -2.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363    1.8810    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4731    3.3431    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401    2.8958    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    0.9372    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.7549    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -1.5006    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -3.2885    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -2.2915    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    0.5461    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.0423    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    1.0231   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    2.4675    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075   -1.4968    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -2.2930    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387   -0.4989    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    3.1261   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663    1.6001   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    2.0167   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    1.9670   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -2.5484   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109   -2.0200   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517    0.7935   -2.3654 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  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  1  0
M  END

  Mrv0541 05061311472D          

 28 29  0  0  0  0            999 V2000
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  2  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 15  2  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  1  1  0  0  0  0
 27 20  1  0  0  0  0
 28  2  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040355

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-27-20-9-13(4-7-17(20)24)3-6-15(22)11-16(23)12-19(26)14-5-8-18(25)21(10-14)28-2/h3-10,19,24-26H,11-12H2,1-2H3/b6-3-

> <INCHI_KEY>
NKDVMZOMVJQUDC-UTCJRWHESA-N

> <FORMULA>
C21H22O7

> <MOLECULAR_WEIGHT>
386.3952

> <EXACT_MASS>
386.136553058

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26999922366218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.9690974543333333

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.648390658510033

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.077313832691132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1226934086680886

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
104.07879999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040355
     RDKit          3D
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione
 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.7856    2.4954    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233    1.6820   -0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913    0.5618   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131    0.2709    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330   -0.8337    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.0017    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -1.4038    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -1.7518    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.7266   -0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -2.2455    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -1.3051   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -1.6539   -1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.0229    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    0.8580   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    2.1445    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    0.3073    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -0.8817    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -1.3298    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901   -0.6250    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982   -1.0887    0.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574    0.6074   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    1.2973   -0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    2.0062   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221    1.0244   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -1.6485   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   -1.3584   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -0.2764   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3397   -0.0095   -2.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363    1.8810    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4731    3.3431    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401    2.8958    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    0.9372    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.7549    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -1.5006    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -3.2885    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -2.2915    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    0.5461    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.0423    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    1.0231   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    2.4675    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075   -1.4968    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -2.2930    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387   -0.4989    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    3.1261   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663    1.6001   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    2.0167   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    1.9670   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -2.5484   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109   -2.0200   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517    0.7935   -2.3654 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  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  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     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.336   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -12.003   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3    6   13                                                       
CONECT    4    7   13                                                       
CONECT    5    8   14                                                       
CONECT    6    3   15                                                       
CONECT    7    4   17                                                       
CONECT    8    5   18                                                       
CONECT    9   13   20                                                       
CONECT   10   14   21                                                       
CONECT   11   15   16                                                       
CONECT   12   16   19                                                       
CONECT   13    3    4    9                                                  
CONECT   14    5   10   19                                                  
CONECT   15    6   11   22                                                  
CONECT   16   11   12   23                                                  
CONECT   17    7   20   24                                                  
CONECT   18    8   21   25                                                  
CONECT   19   12   14   26                                                  
CONECT   20    9   17   27                                                  
CONECT   21   10   18   28                                                  
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27    1   20                                                       
CONECT   28    2   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0040355
HETATM    1  C1  UNL     1      -6.786   2.495   0.901  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.023   1.682  -0.256  1.00  0.00           O  
HETATM    3  C2  UNL     1      -6.191   0.562  -0.441  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.213   0.271   0.450  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.333  -0.834   0.342  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.458  -1.002   1.465  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.240  -1.404   1.428  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.486  -1.752   0.268  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.776  -1.727  -0.931  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.058  -2.245   0.528  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.902  -1.305  -0.102  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.510  -1.654  -1.089  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.097   0.023   0.471  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.173   0.858  -0.107  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.218   2.145   0.503  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.545   0.307   0.110  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.802  -0.882   0.734  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.102  -1.330   0.904  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.190  -0.625   0.468  1.00  0.00           C  
HETATM   20  O5  UNL     1       7.498  -1.089   0.647  1.00  0.00           O  
HETATM   21  C16 UNL     1       5.957   0.607  -0.181  1.00  0.00           C  
HETATM   22  O6  UNL     1       6.984   1.297  -0.605  1.00  0.00           O  
HETATM   23  C17 UNL     1       7.965   2.006  -1.037  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.622   1.024  -0.332  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.500  -1.649  -0.737  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.508  -1.358  -1.669  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.342  -0.276  -1.532  1.00  0.00           C  
HETATM   28  O7  UNL     1      -7.340  -0.009  -2.474  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.836   1.881   1.827  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.473   3.343   0.980  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.740   2.896   0.831  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.094   0.937   1.312  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.903  -0.755   2.488  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.688  -1.501   2.420  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.031  -3.289   0.135  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.153  -2.292   1.610  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.104   0.546   0.442  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.308  -0.042   1.585  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.016   1.023  -1.172  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.283   2.467   0.658  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.008  -1.497   1.123  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.288  -2.293   1.410  1.00  0.00           H  
HETATM   43  H15 UNL     1       8.239  -0.499   0.297  1.00  0.00           H  
HETATM   44  H16 UNL     1       7.776   3.126  -1.204  1.00  0.00           H  
HETATM   45  H17 UNL     1       8.366   1.600  -2.034  1.00  0.00           H  
HETATM   46  H18 UNL     1       8.890   2.017  -0.359  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.453   1.967  -0.831  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.929  -2.548  -0.861  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.611  -2.020  -2.515  1.00  0.00           H  
HETATM   50  H22 UNL     1      -7.952   0.794  -2.365  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6   25   25
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9    9   10
CONECT   10   11   35   36
CONECT   11   12   12   13
CONECT   13   14   37   38
CONECT   14   15   16   39
CONECT   15   40
CONECT   16   17   17   24
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   21
CONECT   20   43
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   44   45   46
CONECT   24   47
CONECT   25   26   48
CONECT   26   27   27   49
CONECT   27   28
CONECT   28   50
END

HMDB0040355
     RDKit          3D
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione
 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.7856    2.4954    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0233    1.6820   -0.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1913    0.5618   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131    0.2709    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3330   -0.8337    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.0017    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398   -1.4038    1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863   -1.7518    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759   -1.7266   -0.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -2.2455    0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -1.3051   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5101   -1.6539   -1.0888 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.0229    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    0.8580   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    2.1445    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    0.3073    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017   -0.8817    0.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -1.3298    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1901   -0.6250    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4982   -1.0887    0.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574    0.6074   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    1.2973   -0.6052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650    2.0062   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221    1.0244   -0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -1.6485   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5082   -1.3584   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -0.2764   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3397   -0.0095   -2.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363    1.8810    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4731    3.3431    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7401    2.8958    0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0943    0.9372    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031   -0.7549    2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -1.5006    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311   -3.2885    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -2.2915    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    0.5461    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.0423    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0162    1.0231   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    2.4675    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0075   -1.4968    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -2.2930    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2387   -0.4989    0.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    3.1261   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663    1.6001   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8898    2.0167   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    1.9670   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -2.5484   -0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6109   -2.0200   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9517    0.7935   -2.3654 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  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
 10 35  1  0
 10 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 28 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₂O₇

Average Molecular Weight

386.3952

Monoisotopic Molecular Weight

386.136553058

IUPAC Name

(1Z)-7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

Traditional Name

(1Z)-7-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-1-ene-3,5-dione

CAS Registry Number

112494-43-6

SMILES

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

InChI Identifier

InChI=1S/C21H22O7/c1-27-20-9-13(4-7-17(20)24)3-6-15(22)11-16(23)12-19(26)14-5-8-18(25)21(10-14)28-2/h3-10,19,24-26H,11-12H2,1-2H3/b6-3-

InChI Key

NKDVMZOMVJQUDC-UTCJRWHESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Curcumin
Gingerdione
Hydroxycinnamic acid or derivatives
Methoxyphenol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1,3-diketone
Phenol
Monocyclic benzene moiety
Fatty acyl
Beta-hydroxy ketone
Benzenoid
1,3-dicarbonyl compound
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Secondary alcohol
Ketone
Ether
Organic oxygen compound
Aromatic alcohol
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040355)
Cell membrane (HMDB: HMDB0040355)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040355)

Source

Exogenous

Exogenous (HMDB: HMDB0040355)

Food

Food (HMDB: HMDB0040355)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0040355)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040355)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	92 - 96 °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	0.0058 g/L	ALOGPS
logP	2.94	ALOGPS
logP	2.97	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.08	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	104.08 m³·mol⁻¹	ChemAxon
Polarizability	39.27 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]+	197.583	30932474
DeepCCS	[M-H]-	195.225	30932474
DeepCCS	[M-2H]-	228.642	30932474
DeepCCS	[M+Na]+	203.871	30932474
AllCCS	[M+H]+	195.9	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	198.7	32859911
AllCCS	[M+Na]+	199.5	32859911
AllCCS	[M-H]-	192.8	32859911
AllCCS	[M+Na-2H]-	193.5	32859911
AllCCS	[M+HCOO]-	194.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione	COC1=C(O)C=CC(\C=C/C(=O)CC(=O)CC(O)C2=CC(OC)=C(O)C=C2)=C1	5969.1	Standard polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione	COC1=C(O)C=CC(\C=C/C(=O)CC(=O)CC(O)C2=CC(OC)=C(O)C=C2)=C1	3417.6	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione	COC1=C(O)C=CC(\C=C/C(=O)CC(=O)CC(O)C2=CC(OC)=C(O)C=C2)=C1	3650.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TMS,isomer #1	COC1=CC(C(O)CC(=O)CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3534.7	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TMS,isomer #2	COC1=CC(/C=C\C(=O)CC(=O)CC(O[Si](C)(C)C)C2=CC=C(O)C(OC)=C2)=CC=C1O	3522.7	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TMS,isomer #3	COC1=CC(/C=C\C(=O)CC(=O)CC(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3533.8	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TMS,isomer #4	COC1=CC(/C=C\C(=CC(=O)CC(O)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3743.0	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TMS,isomer #5	COC1=CC(/C=C\C(=O)CC(=CC(O)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3601.1	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TMS,isomer #6	COC1=CC(/C=C\C(=O)C=C(CC(O)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3701.9	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #1	COC1=CC(C(CC(=O)CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3485.8	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #10	COC1=CC(/C=C\C(=CC(=O)CC(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3674.1	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #11	COC1=CC(/C=C\C(=O)CC(=CC(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3538.8	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #12	COC1=CC(/C=C\C(=O)C=C(CC(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3624.5	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #13	COC1=CC(/C=C\C(=CC(=CC(O)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3707.3	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #2	COC1=CC(/C=C\C(=O)CC(=O)CC(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3536.4	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #3	COC1=CC(C(O)CC(=CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3629.6	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #4	COC1=CC(C(O)C=C(CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3541.9	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #5	COC1=CC(C(O)CC(=O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3680.2	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #6	COC1=CC(/C=C\C(=O)CC(=O)CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O	3472.5	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #7	COC1=CC(/C=C\C(=CC(=O)CC(O[Si](C)(C)C)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3643.6	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #8	COC1=CC(/C=C\C(=O)CC(=CC(O[Si](C)(C)C)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3539.8	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TMS,isomer #9	COC1=CC(/C=C\C(=O)C=C(CC(O[Si](C)(C)C)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3591.6	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #1	COC1=CC(/C=C\C(=O)CC(=O)CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C	3477.4	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #10	COC1=CC(/C=C\C(=O)CC(=CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3524.7	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #11	COC1=CC(/C=C\C(=O)C=C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3550.2	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #12	COC1=CC(/C=C\C(=CC(=CC(O[Si](C)(C)C)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3684.9	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #13	COC1=CC(/C=C\C(=CC(=CC(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3690.2	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #2	COC1=CC(C(CC(=CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3561.0	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #3	COC1=CC(C(C=C(CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3534.6	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #4	COC1=CC(C(CC(=O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3616.6	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #5	COC1=CC(/C=C\C(=CC(=O)CC(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3657.3	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #6	COC1=CC(/C=C\C(=O)CC(=CC(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3543.4	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #7	COC1=CC(/C=C\C(=O)C=C(CC(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3614.2	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #8	COC1=CC(C(O)C=C(C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3690.9	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TMS,isomer #9	COC1=CC(/C=C\C(=CC(=O)CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O	3599.6	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #1	COC1=CC(/C=C\C(=CC(=O)CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3601.4	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #1	COC1=CC(/C=C\C(=CC(=O)CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3318.0	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #2	COC1=CC(/C=C\C(=O)CC(=CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3541.8	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #2	COC1=CC(/C=C\C(=O)CC(=CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3462.5	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #3	COC1=CC(/C=C\C(=O)C=C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3561.7	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #3	COC1=CC(/C=C\C(=O)C=C(CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3391.1	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #4	COC1=CC(C(C=C(C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3672.1	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #4	COC1=CC(C(C=C(C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3504.4	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #5	COC1=CC(/C=C\C(=CC(=CC(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3690.8	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #5	COC1=CC(/C=C\C(=CC(=CC(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3470.1	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #6	COC1=CC(/C=C\C(=CC(=CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3668.7	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TMS,isomer #6	COC1=CC(/C=C\C(=CC(=CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O	3478.6	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,5TMS,isomer #1	COC1=CC(/C=C\C(=CC(=CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3647.4	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,5TMS,isomer #1	COC1=CC(/C=C\C(=CC(=CC(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)O[Si](C)(C)C)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3408.9	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TBDMS,isomer #1	COC1=CC(C(O)CC(=O)CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3820.5	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TBDMS,isomer #2	COC1=CC(/C=C\C(=O)CC(=O)CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(OC)=C2)=CC=C1O	3825.3	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TBDMS,isomer #3	COC1=CC(/C=C\C(=O)CC(=O)CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	3811.8	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TBDMS,isomer #4	COC1=CC(/C=C\C(=CC(=O)CC(O)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4040.5	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TBDMS,isomer #5	COC1=CC(/C=C\C(=O)CC(=CC(O)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	3895.7	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,1TBDMS,isomer #6	COC1=CC(/C=C\C(=O)C=C(CC(O)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4005.2	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #1	COC1=CC(C(CC(=O)CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4070.5	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #10	COC1=CC(/C=C\C(=CC(=O)CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4218.2	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #11	COC1=CC(/C=C\C(=O)CC(=CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4084.3	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #12	COC1=CC(/C=C\C(=O)C=C(CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4184.6	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #13	COC1=CC(/C=C\C(=CC(=CC(O)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4286.4	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #2	COC1=CC(/C=C\C(=O)CC(=O)CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4066.1	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #3	COC1=CC(C(O)CC(=CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4205.1	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #4	COC1=CC(C(O)C=C(CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4098.5	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #5	COC1=CC(C(O)CC(=O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4234.3	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #6	COC1=CC(/C=C\C(=O)CC(=O)CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O	4041.4	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #7	COC1=CC(/C=C\C(=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4242.0	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #8	COC1=CC(/C=C\C(=O)CC(=CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4128.3	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,2TBDMS,isomer #9	COC1=CC(/C=C\C(=O)C=C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4192.8	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)CC(=O)CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	4238.0	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #10	COC1=CC(/C=C\C(=O)CC(=CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4282.3	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #11	COC1=CC(/C=C\C(=O)C=C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4318.3	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #12	COC1=CC(/C=C\C(=CC(=CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4478.7	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #13	COC1=CC(/C=C\C(=CC(=CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4408.6	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #2	COC1=CC(C(CC(=CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4351.4	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #3	COC1=CC(C(C=C(CC(=O)/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4306.6	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #4	COC1=CC(C(CC(=O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4394.7	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #5	COC1=CC(/C=C\C(=CC(=O)CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4381.2	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #6	COC1=CC(/C=C\C(=O)CC(=CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4280.0	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #7	COC1=CC(/C=C\C(=O)C=C(CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4356.7	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #8	COC1=CC(C(O)C=C(C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4417.8	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,isomer #9	COC1=CC(/C=C\C(=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O	4361.0	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #1	COC1=CC(/C=C\C(=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4513.0	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #1	COC1=CC(/C=C\C(=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4065.3	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #2	COC1=CC(/C=C\C(=O)CC(=CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4441.6	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #2	COC1=CC(/C=C\C(=O)CC(=CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4200.0	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #3	COC1=CC(/C=C\C(=O)C=C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4466.0	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #3	COC1=CC(/C=C\C(=O)C=C(CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4141.6	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #4	COC1=CC(C(C=C(C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4597.3	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #4	COC1=CC(C(C=C(C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4221.9	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #5	COC1=CC(/C=C\C(=CC(=CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=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	4553.9	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #5	COC1=CC(/C=C\C(=CC(=CC(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=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	4212.7	Standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #6	COC1=CC(/C=C\C(=CC(=CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4577.7	Semi standard non polar	33892256
7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,4TBDMS,isomer #6	COC1=CC(/C=C\C(=CC(=CC(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=CC=C1O	4213.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0911000000-3dc85a6907e4ad8ebe2f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione GC-MS (3 TMS) - 70eV, Positive	splash10-000b-2090070000-ab5b200f29aa6cf191a3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione GC-MS (TBDMS_3_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione GC-MS ("7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione,3TBDMS,#12" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 10V, Positive-QTOF	splash10-014r-0419000000-8a0859f7198fc84c5f57	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 20V, Positive-QTOF	splash10-0fts-0922000000-2d2f083867450cda4e29	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 40V, Positive-QTOF	splash10-007d-1900000000-22942370b87ad562abdd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 10V, Negative-QTOF	splash10-000i-0229000000-b04b89285ca99de11365	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 20V, Negative-QTOF	splash10-014u-0945000000-f8f858dd442dfed113e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 40V, Negative-QTOF	splash10-05v3-1944000000-efea5d2ea1d7364017eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 10V, Positive-QTOF	splash10-00kr-0925000000-231ea33f3b9f826e0aeb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 20V, Positive-QTOF	splash10-000j-0932000000-6baa406ae3702722f949	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 40V, Positive-QTOF	splash10-0f9i-0900000000-0d5df35c40d047f56239	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 10V, Negative-QTOF	splash10-000i-0619000000-6cfcb877cc291ed29786	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 20V, Negative-QTOF	splash10-001i-0934000000-43a8dd89401d4d56cbae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione 40V, Negative-QTOF	splash10-001r-0947000000-93a4789df9f01c3471bf	2021-09-22	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

FDB020081

KNApSAcK ID

C00055412

Chemspider ID

35014933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752799

PDB ID

Not Available

ChEBI ID

175920

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 7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione (HMDB0040355)

MOL for HMDB0040355 (7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione)

3D MOL for HMDB0040355 (7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione)

3D SDF for HMDB0040355 (7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione)

3D-SDF for HMDB0040355 (7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione)

PDB for HMDB0040355 (7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione)

3D PDB for HMDB0040355 (7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione)

SMILES for HMDB0040355 (7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione)

INCHI for HMDB0040355 (7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione)

Structure for HMDB0040355 (7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione)

3D Structure for HMDB0040355 (7-Hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-1-heptene-3,5-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra