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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:27:38 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035467

Secondary Accession Numbers

HMDB35467

Metabolite Identification

Common Name

Glicophenone

Description

Glicophenone belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Glicophenone has been detected, but not quantified in, herbs and spices. This could make glicophenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glicophenone.

Structure

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


  Mrv0541 05061308292D          

 26 27  0  0  0  0            999 V2000
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0035467
     RDKit          3D
Glicophenone
 48 49  0  0  0  0  0  0  0  0999 V2000
   -0.2572   -1.8255   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -1.4706    0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.2803    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    0.1659    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.6102    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735   -0.4750   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -0.1340   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866   -0.0194   -2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    0.1447    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    1.3683    2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    1.8989    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    2.1585    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    1.7000    2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    2.4445    2.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    0.5012    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    0.0692    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    0.3720   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.9187   -0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    0.0103   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -0.6092    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -0.9858   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -0.7632   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -1.1297   -1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350   -0.1696   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.2211   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    0.8119   -2.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -1.0257   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.6385   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -2.3308   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -1.6978    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -0.4331    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.6637   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.7822   -2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    1.0047   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686   -0.1573   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7760    0.0232   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7508   -0.3645    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436    1.2558    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    1.4493    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    3.1002    2.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    3.3224    3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.6863    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.9759    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -0.7912    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385   -1.4617    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060   -0.4360   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.0110   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    1.1296   -2.7668 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  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 15  3  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END


  Mrv0541 05061308292D          

 26 27  0  0  0  0            999 V2000
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  2  0  0  0  0
 18 14  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  2  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035467

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-11(2)4-6-14-18(24)10-19(25)15(20(14)26-3)9-17(23)13-7-5-12(21)8-16(13)22/h4-5,7-8,10,21-22,24-25H,6,9H2,1-3H3

> <INCHI_KEY>
JYRFVDHHGPHQBG-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.85852437137437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(2,4-dihydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
4.371867601333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.006948103968973

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8409755310051406

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9107354370087775

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
99.81229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(2,4-dihydroxyphenyl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035467
     RDKit          3D
Glicophenone
 48 49  0  0  0  0  0  0  0  0999 V2000
   -0.2572   -1.8255   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -1.4706    0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.2803    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    0.1659    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.6102    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735   -0.4750   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -0.1340   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866   -0.0194   -2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    0.1447    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    1.3683    2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    1.8989    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    2.1585    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    1.7000    2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    2.4445    2.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    0.5012    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    0.0692    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    0.3720   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.9187   -0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    0.0103   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -0.6092    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -0.9858   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -0.7632   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -1.1297   -1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350   -0.1696   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.2211   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    0.8119   -2.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -1.0257   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.6385   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -2.3308   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -1.6978    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -0.4331    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.6637   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.7822   -2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    1.0047   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686   -0.1573   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7760    0.0232   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7508   -0.3645    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436    1.2558    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    1.4493    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    3.1002    2.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    3.3224    3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.6863    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.9759    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -0.7912    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385   -1.4617    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060   -0.4360   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.0110   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    1.1296   -2.7668 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  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 15  3  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668  17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  17.710   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   26                                                            
CONECT    4    6   11                                                       
CONECT    5    7   12                                                       
CONECT    6    4   14                                                       
CONECT    7    5   13                                                       
CONECT    8   12   16                                                       
CONECT    9   15   17                                                       
CONECT   10   18   19                                                       
CONECT   11    1    2    4                                                  
CONECT   12    5    8   21                                                  
CONECT   13    7   16   17                                                  
CONECT   14    6   18   20                                                  
CONECT   15    9   19   20                                                  
CONECT   16    8   13   22                                                  
CONECT   17    9   13   23                                                  
CONECT   18   10   14   24                                                  
CONECT   19   10   15   25                                                  
CONECT   20   14   15   26                                                  
CONECT   21   12                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26    3   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0035467
HETATM    1  C1  UNL     1      -0.257  -1.825  -0.779  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.403  -1.471   0.535  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.592  -0.280   1.165  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.873   0.166   1.420  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.065  -0.610   0.999  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.473  -0.475  -0.383  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.664  -0.134  -0.763  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.987  -0.019  -2.234  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.769   0.145   0.162  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.095   1.368   2.064  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.338   1.899   2.367  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.002   2.159   2.469  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.255   1.700   2.206  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.354   2.444   2.586  1.00  0.00           O  
HETATM   15  C12 UNL     1       0.486   0.501   1.564  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.906   0.069   1.292  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.257   0.372  -0.149  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.404   0.919  -0.852  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.580   0.010  -0.651  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.485  -0.609   0.232  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.750  -0.986  -0.140  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.184  -0.763  -1.425  1.00  0.00           C  
HETATM   23  O5  UNL     1       7.459  -1.130  -1.844  1.00  0.00           O  
HETATM   24  C19 UNL     1       5.335  -0.170  -2.294  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.034   0.221  -1.922  1.00  0.00           C  
HETATM   26  O6  UNL     1       3.260   0.812  -2.878  1.00  0.00           O  
HETATM   27  H1  UNL     1      -0.410  -1.026  -1.530  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.997  -2.639  -1.040  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.742  -2.331  -0.932  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.785  -1.698   1.185  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.874  -0.433   1.722  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.750  -0.664  -1.171  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.422  -0.782  -2.815  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.695   1.005  -2.525  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.069  -0.157  -2.394  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.776   0.023  -0.341  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.751  -0.365   1.122  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.744   1.256   0.376  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.190   1.449   2.149  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.207   3.100   2.974  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.200   3.322   3.056  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.601   0.686   1.895  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.064  -0.976   1.547  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.167  -0.791   1.239  1.00  0.00           H  
HETATM   45  H19 UNL     1       6.438  -1.462   0.544  1.00  0.00           H  
HETATM   46  H20 UNL     1       8.206  -0.436  -1.737  1.00  0.00           H  
HETATM   47  H21 UNL     1       5.665   0.011  -3.307  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.355   1.130  -2.767  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5   10
CONECT    5    6   30   31
CONECT    6    7    7   32
CONECT    7    8    9
CONECT    8   33   34   35
CONECT    9   36   37   38
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   13   40
CONECT   13   14   15   15
CONECT   14   41
CONECT   15   16
CONECT   16   17   42   43
CONECT   17   18   18   19
CONECT   19   20   20   25
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23   24
CONECT   23   46
CONECT   24   25   25   47
CONECT   25   26
CONECT   26   48
END

HMDB0035467
     RDKit          3D
Glicophenone
 48 49  0  0  0  0  0  0  0  0999 V2000
   -0.2572   -1.8255   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -1.4706    0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919   -0.2803    1.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729    0.1659    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.6102    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735   -0.4750   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -0.1340   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866   -0.0194   -2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    0.1447    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    1.3683    2.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    1.8989    2.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    2.1585    2.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551    1.7000    2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542    2.4445    2.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860    0.5012    1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    0.0692    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    0.3720   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.9187   -0.8516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    0.0103   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -0.6092    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -0.9858   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843   -0.7632   -1.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -1.1297   -1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350   -0.1696   -2.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    0.2211   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    0.8119   -2.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -1.0257   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974   -2.6385   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -2.3308   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7853   -1.6978    1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -0.4331    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -0.6637   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4217   -0.7822   -2.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6950    1.0047   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686   -0.1573   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7760    0.0232   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7508   -0.3645    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7436    1.2558    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    1.4493    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    3.1002    2.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    3.3224    3.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    0.6863    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.9759    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1673   -0.7912    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385   -1.4617    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2060   -0.4360   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.0110   -3.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    1.1296   -2.7668 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  3
  7  8  1  0
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 15  3  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glicophenone	MeSH

Chemical Formula

C₂₀H₂₂O₆

Average Molecular Weight

358.3851

Monoisotopic Molecular Weight

358.141638436

IUPAC Name

2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(2,4-dihydroxyphenyl)ethan-1-one

Traditional Name

2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(2,4-dihydroxyphenyl)ethanone

CAS Registry Number

Not Available

SMILES

COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=C(O)C=C(O)C=C1

InChI Identifier

InChI=1S/C20H22O6/c1-11(2)4-6-14-18(24)10-19(25)15(20(14)26-3)9-17(23)13-7-5-12(21)8-16(13)22/h4-5,7-8,10,21-22,24-25H,6,9H2,1-3H3

InChI Key

JYRFVDHHGPHQBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Alkyl-phenylketone
Methoxyphenol
Phenylketone
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035467)

Cellular substructure

Membrane (HMDB: HMDB0035467)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035467)

Source

Exogenous

Food

Food (HMDB: HMDB0035467)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035467)

Not Available

Nutrient (HMDB: HMDB0035467)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 °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	0.016 g/L	ALOGPS
logP	3.11	ALOGPS
logP	4.37	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.81 m³·mol⁻¹	ChemAxon
Polarizability	36.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.282	31661259
DarkChem	[M-H]-	184.189	31661259
DeepCCS	[M+H]+	190.559	30932474
DeepCCS	[M-H]-	188.201	30932474
DeepCCS	[M-2H]-	222.444	30932474
DeepCCS	[M+Na]+	198.249	30932474
AllCCS	[M+H]+	186.9	32859911
AllCCS	[M+H-H2O]+	183.7	32859911
AllCCS	[M+NH4]+	189.8	32859911
AllCCS	[M+Na]+	190.6	32859911
AllCCS	[M-H]-	186.5	32859911
AllCCS	[M+Na-2H]-	186.5	32859911
AllCCS	[M+HCOO]-	186.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glicophenone	COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=C(O)C=C(O)C=C1	4661.7	Standard polar	33892256
Glicophenone	COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=C(O)C=C(O)C=C1	3048.4	Standard non polar	33892256
Glicophenone	COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=C(O)C=C(O)C=C1	3354.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glicophenone,1TMS,isomer #1	COC1=C(CC(=O)C2=CC=C(O)C=C2O)C(O)=CC(O[Si](C)(C)C)=C1CC=C(C)C	3100.8	Semi standard non polar	33892256
Glicophenone,1TMS,isomer #2	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C1CC(=O)C1=CC=C(O)C=C1O	3124.3	Semi standard non polar	33892256
Glicophenone,1TMS,isomer #3	COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=CC=C(O)C=C1O[Si](C)(C)C	3174.6	Semi standard non polar	33892256
Glicophenone,1TMS,isomer #4	COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1O	3144.5	Semi standard non polar	33892256
Glicophenone,2TMS,isomer #1	COC1=C(CC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)C(O)=CC(O[Si](C)(C)C)=C1CC=C(C)C	2994.2	Semi standard non polar	33892256
Glicophenone,2TMS,isomer #2	COC1=C(CC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C1CC=C(C)C	3053.6	Semi standard non polar	33892256
Glicophenone,2TMS,isomer #3	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1CC(=O)C1=CC=C(O)C=C1O	2978.2	Semi standard non polar	33892256
Glicophenone,2TMS,isomer #4	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C1CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1O	3010.9	Semi standard non polar	33892256
Glicophenone,2TMS,isomer #5	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C1CC(=O)C1=CC=C(O)C=C1O[Si](C)(C)C	3069.3	Semi standard non polar	33892256
Glicophenone,2TMS,isomer #6	COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3064.2	Semi standard non polar	33892256
Glicophenone,3TMS,isomer #1	COC1=C(CC(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=CC(O[Si](C)(C)C)=C1CC=C(C)C	2980.7	Semi standard non polar	33892256
Glicophenone,3TMS,isomer #2	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1O	2984.1	Semi standard non polar	33892256
Glicophenone,3TMS,isomer #3	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1CC(=O)C1=CC=C(O)C=C1O[Si](C)(C)C	2969.5	Semi standard non polar	33892256
Glicophenone,3TMS,isomer #4	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C)=C1CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	2990.3	Semi standard non polar	33892256
Glicophenone,4TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1CC(=O)C1=CC=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C	3013.3	Semi standard non polar	33892256
Glicophenone,1TBDMS,isomer #1	COC1=C(CC(=O)C2=CC=C(O)C=C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3380.9	Semi standard non polar	33892256
Glicophenone,1TBDMS,isomer #2	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C1=CC=C(O)C=C1O	3404.6	Semi standard non polar	33892256
Glicophenone,1TBDMS,isomer #3	COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C	3450.7	Semi standard non polar	33892256
Glicophenone,1TBDMS,isomer #4	COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O	3430.6	Semi standard non polar	33892256
Glicophenone,2TBDMS,isomer #1	COC1=C(CC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3524.4	Semi standard non polar	33892256
Glicophenone,2TBDMS,isomer #2	COC1=C(CC(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3567.0	Semi standard non polar	33892256
Glicophenone,2TBDMS,isomer #3	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C1=CC=C(O)C=C1O	3488.0	Semi standard non polar	33892256
Glicophenone,2TBDMS,isomer #4	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O	3548.3	Semi standard non polar	33892256
Glicophenone,2TBDMS,isomer #5	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C	3586.3	Semi standard non polar	33892256
Glicophenone,2TBDMS,isomer #6	COC1=C(CC=C(C)C)C(O)=CC(O)=C1CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3595.0	Semi standard non polar	33892256
Glicophenone,3TBDMS,isomer #1	COC1=C(CC(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1CC=C(C)C	3668.8	Semi standard non polar	33892256
Glicophenone,3TBDMS,isomer #2	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O	3669.8	Semi standard non polar	33892256
Glicophenone,3TBDMS,isomer #3	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C1=CC=C(O)C=C1O[Si](C)(C)C(C)(C)C	3650.5	Semi standard non polar	33892256
Glicophenone,3TBDMS,isomer #4	COC1=C(CC=C(C)C)C(O)=CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3682.4	Semi standard non polar	33892256
Glicophenone,4TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1CC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3833.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glicophenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1933000000-f36adaa201e9e0483459	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glicophenone GC-MS (4 TMS) - 70eV, Positive	splash10-001i-1092027000-48892b364302084250dd	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glicophenone 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 - Glicophenone 10V, Positive-QTOF	splash10-0a4i-0129000000-b8ab0e6f49a7a267ea54	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicophenone 20V, Positive-QTOF	splash10-000i-2923000000-7874e4da0470f7e4e3e1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicophenone 40V, Positive-QTOF	splash10-000i-5910000000-8ddba11be5f15918eeb7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicophenone 10V, Negative-QTOF	splash10-0a4i-0109000000-51b10d34ba406218a516	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicophenone 20V, Negative-QTOF	splash10-0a4i-0349000000-719281ff7e0d2e93a425	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicophenone 40V, Negative-QTOF	splash10-0pb9-1921000000-edf33477d8f0dfc30376	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicophenone 10V, Negative-QTOF	splash10-0a4i-0029000000-b36110c89788829c237e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicophenone 20V, Negative-QTOF	splash10-0550-1957000000-7dc166016ecb731446e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicophenone 40V, Negative-QTOF	splash10-0a4i-4958000000-c3b2d5ae683e5eebf199	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicophenone 10V, Positive-QTOF	splash10-0pb9-0109000000-aa8a962c335e4e9ce242	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicophenone 20V, Positive-QTOF	splash10-0udr-0914000000-67adce3bec61320b7642	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glicophenone 40V, Positive-QTOF	splash10-0fri-0974000000-c1dd393199889533d48b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014152

KNApSAcK ID

C00033001

Chemspider ID

8196871

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10021298

PDB ID

Not Available

ChEBI ID

175605

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

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

Reactions

Glicophenone → 6-(4-{2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]acetyl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Glicophenone → 6-(2-{2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]acetyl}-5-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Glicophenone → 6-{2-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Glicophenone → 6-{4-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Glicophenone (HMDB0035467)

MOL for HMDB0035467 (Glicophenone)

3D MOL for HMDB0035467 (Glicophenone)

3D SDF for HMDB0035467 (Glicophenone)

3D-SDF for HMDB0035467 (Glicophenone)

PDB for HMDB0035467 (Glicophenone)

3D PDB for HMDB0035467 (Glicophenone)

SMILES for HMDB0035467 (Glicophenone)

INCHI for HMDB0035467 (Glicophenone)

Structure for HMDB0035467 (Glicophenone)

3D Structure for HMDB0035467 (Glicophenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions