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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 02:28:08 UTC

Update Date

2022-09-22 18:34:58 UTC

HMDB ID

HMDB0040863

Secondary Accession Numbers

HMDB40863

Metabolite Identification

Common Name

Piceatannol 4'-glucoside

Description

Piceatannol 4'-glucoside belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Piceatannol 4'-glucoside has been detected, but not quantified in, green vegetables. This could make piceatannol 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Piceatannol 4'-glucoside.

Structure

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


  Mrv0541 05061312122D          

 29 31  0  0  0  0            999 V2000
    2.1434    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    2.4750    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
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    4.2868    2.4750    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    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
    0.0000    4.9500    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0040863
     RDKit          3D
Piceatannol 4'-glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.4694    1.7397    2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    1.5440    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    0.9493    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -0.2535    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -1.0547    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -0.4784   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.9290   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -2.0717    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -2.4996    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.8099    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -2.4194    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146   -1.8200    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -0.4233    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    0.4988    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.8590    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    2.8195    1.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    2.2752    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    1.3506   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    1.7762   -0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626    0.0397   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.6761   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -0.2334   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.9150   -1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.4860   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -1.4664   -2.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.5829   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029   -1.0532   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    0.8474   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    1.4335   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247    2.4312    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8540    0.8310    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    2.4812    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    1.7066    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.9744    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513   -2.6935    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -3.4112    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -3.5361    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -2.5035    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    0.2866    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    3.2345    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    3.3181    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    2.7527   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605   -0.6638   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -0.0847   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.4304   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -2.5163   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -1.1441   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -0.6013   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -1.4139    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    1.3804   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    1.8996   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  3  1  0
 22  7  1  0
 20 13  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END


  Mrv0541 05061312122D          

 29 31  0  0  0  0            999 V2000
    2.1434    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    2.8579    2.4750    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
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    4.2868    2.4750    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    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
    0.0000    4.9500    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  2  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 15  1  0  0  0  0
 28 20  1  0  0  0  0
 29 16  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040863

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1-

> <INCHI_KEY>
OLCVEOSSVCAFGR-UPHRSURJSA-N

> <FORMULA>
C20H22O9

> <MOLECULAR_WEIGHT>
406.3833

> <EXACT_MASS>
406.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.94906649393866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.8307574713333334

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.750386236648119

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.045112513093624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549038426

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
101.58079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040863
     RDKit          3D
Piceatannol 4'-glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.4694    1.7397    2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    1.5440    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    0.9493    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -0.2535    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -1.0547    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -0.4784   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.9290   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -2.0717    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -2.4996    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.8099    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -2.4194    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146   -1.8200    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -0.4233    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    0.4988    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.8590    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    2.8195    1.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    2.2752    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    1.3506   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    1.7762   -0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626    0.0397   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.6761   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -0.2334   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.9150   -1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.4860   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -1.4664   -2.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.5829   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029   -1.0532   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    0.8474   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    1.4335   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247    2.4312    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8540    0.8310    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    2.4812    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    1.7066    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.9744    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513   -2.6935    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -3.4112    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -3.5361    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -2.5035    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    0.2866    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    3.2345    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    3.3181    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    2.7527   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605   -0.6638   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -0.0847   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.4304   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -2.5163   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -1.1441   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -0.6013   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -1.4139    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    1.3804   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    1.8996   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  3  1  0
 22  7  1  0
 20 13  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   2.310   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   3.850   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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  11.550   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       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1   11                                                       
CONECT    3    4   10                                                       
CONECT    4    3   15                                                       
CONECT    5   11   12                                                       
CONECT    6   11   13                                                       
CONECT    7   10   14                                                       
CONECT    8   12   13                                                       
CONECT    9   16   21                                                       
CONECT   10    1    3    7                                                  
CONECT   11    2    5    6                                                  
CONECT   12    5    8   22                                                  
CONECT   13    6    8   23                                                  
CONECT   14    7   15   24                                                  
CONECT   15    4   14   28                                                  
CONECT   16    9   17   29                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   28   29                                                  
CONECT   21    9                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   14                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   15   20                                                       
CONECT   29   16   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0040863
HETATM    1  O1  UNL     1      -4.469   1.740   2.804  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.983   1.544   1.544  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.950   0.949   0.582  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.559  -0.253   1.102  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.849  -1.055   0.210  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.706  -0.478  -0.279  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.433  -0.929  -0.124  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.095  -2.072   0.572  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.185  -2.500   0.713  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.272  -1.810   0.159  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.565  -2.419   0.238  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.715  -1.820   0.358  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.993  -0.423   0.471  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.169   0.499   1.022  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.501   1.859   1.008  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.672   2.820   1.564  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.674   2.275   0.431  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.523   1.351  -0.132  1.00  0.00           C  
HETATM   19  O5  UNL     1       7.711   1.776  -0.714  1.00  0.00           O  
HETATM   20  C15 UNL     1       6.163   0.040  -0.097  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.943  -0.676  -0.535  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.652  -0.233  -0.683  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.353   0.915  -1.387  1.00  0.00           O  
HETATM   24  C18 UNL     1      -3.720  -1.486  -0.956  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.979  -1.466  -2.141  1.00  0.00           O  
HETATM   26  C19 UNL     1      -4.910  -0.583  -1.148  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.003  -1.053  -0.420  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.625   0.847  -0.762  1.00  0.00           C  
HETATM   29  O9  UNL     1      -3.844   1.433  -1.759  1.00  0.00           O  
HETATM   30  H1  UNL     1      -5.025   2.431   3.255  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.854   0.831   1.647  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.410   2.481   1.166  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.143   1.707   0.505  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.629  -1.974   0.775  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.851  -2.693   1.049  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.388  -3.411   1.274  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.633  -3.536   0.195  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.624  -2.504   0.381  1.00  0.00           H  
HETATM   39  H10 UNL     1       3.252   0.287   1.541  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.974   3.234   0.959  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.971   3.318   0.397  1.00  0.00           H  
HETATM   42  H13 UNL     1       7.973   2.753  -0.737  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.860  -0.664  -0.553  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.715  -0.085  -1.061  1.00  0.00           H  
HETATM   45  H16 UNL     1       1.107   1.430  -1.796  1.00  0.00           H  
HETATM   46  H17 UNL     1      -4.112  -2.516  -0.833  1.00  0.00           H  
HETATM   47  H18 UNL     1      -3.532  -1.144  -2.901  1.00  0.00           H  
HETATM   48  H19 UNL     1      -5.191  -0.601  -2.222  1.00  0.00           H  
HETATM   49  H20 UNL     1      -5.699  -1.414   0.457  1.00  0.00           H  
HETATM   50  H21 UNL     1      -5.609   1.380  -0.788  1.00  0.00           H  
HETATM   51  H22 UNL     1      -4.406   1.900  -2.427  1.00  0.00           H  
CONECT    1    2   30
CONECT    2    3   31   32
CONECT    3    4   28   33
CONECT    4    5
CONECT    5    6   24   34
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   11   21
CONECT   11   12   12   37
CONECT   12   13   38
CONECT   13   14   14   20
CONECT   14   15   39
CONECT   15   16   17   17
CONECT   16   40
CONECT   17   18   41
CONECT   18   19   20   20
CONECT   19   42
CONECT   20   43
CONECT   21   22   22   44
CONECT   22   23
CONECT   23   45
CONECT   24   25   26   46
CONECT   25   47
CONECT   26   27   28   48
CONECT   27   49
CONECT   28   29   50
CONECT   29   51
END

HMDB0040863
     RDKit          3D
Piceatannol 4'-glucoside
 51 53  0  0  0  0  0  0  0  0999 V2000
   -4.4694    1.7397    2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835    1.5440    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    0.9493    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -0.2535    1.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8492   -1.0547    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -0.4784   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.9290   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0951   -2.0717    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -2.4996    0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -1.8099    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5655   -2.4194    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146   -1.8200    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -0.4233    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    0.4988    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.8590    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    2.8195    1.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740    2.2752    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230    1.3506   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    1.7762   -0.7140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626    0.0397   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.6761   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -0.2334   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.9150   -1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.4860   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -1.4664   -2.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.5829   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0029   -1.0532   -0.4202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248    0.8474   -0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    1.4335   -1.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0247    2.4312    3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8540    0.8310    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4099    2.4812    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    1.7066    0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6290   -1.9744    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513   -2.6935    1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -3.4112    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -3.5361    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240   -2.5035    0.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517    0.2866    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737    3.2345    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    3.3181    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    2.7527   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605   -0.6638   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7152   -0.0847   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    1.4304   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -2.5163   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -1.1441   -2.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -0.6013   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6988   -1.4139    0.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    1.3804   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    1.8996   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
  5 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28  3  1  0
 22  7  1  0
 20 13  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₉

Average Molecular Weight

406.3833

Monoisotopic Molecular Weight

406.126382302

IUPAC Name

2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{4-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

116181-54-5

SMILES

OCC1OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-15-4-3-10(7-14(15)24)1-2-11-5-12(22)8-13(23)6-11/h1-8,16-27H,9H2/b2-1-

InChI Key

OLCVEOSSVCAFGR-UPHRSURJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Phenol ether
Phenoxy compound
Resorcinol
Styrene
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.77 g/L	ALOGPS
logP	0.43	ALOGPS
logP	0.83	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.58 m³·mol⁻¹	ChemAxon
Polarizability	39.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	193.858	30932474
DeepCCS	[M-H]-	191.5	30932474
DeepCCS	[M-2H]-	225.386	30932474
DeepCCS	[M+Na]+	200.496	30932474
AllCCS	[M+H]+	196.7	32859911
AllCCS	[M+H-H2O]+	194.1	32859911
AllCCS	[M+NH4]+	199.1	32859911
AllCCS	[M+Na]+	199.8	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	192.3	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.55 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1099 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.06 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	161.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1134.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	187.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	99.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	346.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	320.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	578.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	632.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	306.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	976.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	459.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	354.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	136.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Piceatannol 4'-glucoside	OCC1OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O	6506.6	Standard polar	33892256
Piceatannol 4'-glucoside	OCC1OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O	4239.3	Standard non polar	33892256
Piceatannol 4'-glucoside	OCC1OC(OC2=C(O)C=C(\C=C/C3=CC(O)=CC(O)=C3)C=C2)C(O)C(O)C1O	4181.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Piceatannol 4'-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C(O)C1O	4067.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4056.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	4106.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)OC(CO)C(O)C1O	4060.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C1O	4045.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C1O	4059.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	3997.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O[Si](C)(C)C)=C1	3990.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=C1	3965.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1	3934.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1	3977.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C)C1O	3989.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)OC(CO)C(O)C1O[Si](C)(C)C	3993.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #16	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C1O[Si](C)(C)C	3971.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O	4023.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O	4022.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O	3991.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C	4012.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1	4009.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4008.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3988.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4021.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O	3892.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3952.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3928.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1	3913.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)=C2)=C1	3901.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)=C1	3870.6	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1	3911.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3908.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #17	C[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3932.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #18	C[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3933.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O)=C2)=CC(O[Si](C)(C)C)=C1	3876.8	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O	3912.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O)=C2)=CC(O[Si](C)(C)C)=C1	3866.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #21	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1	3868.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)=C2)=C1	3861.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)=C2)=C1	3879.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)=C1	3882.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #25	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3932.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O	3909.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O	3871.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C	3902.8	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3962.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3920.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3947.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3936.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O	3841.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3823.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3892.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3910.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3886.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3918.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1	3846.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1	3834.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #17	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1	3839.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)=C1	3827.8	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1	3850.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O	3837.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1	3842.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #21	C[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3891.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #22	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O)=C2)=CC(O[Si](C)(C)C)=C1	3808.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #23	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1	3827.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #24	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1	3815.8	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)=C1	3835.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O	3814.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C	3842.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3872.8	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3816.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3861.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3833.8	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3848.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3815.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3827.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3901.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #12	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1	3776.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #13	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1	3804.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1	3781.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=C1	3806.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1	3755.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3792.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3818.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3778.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3804.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3784.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3812.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3837.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3808.8	Semi standard non polar	33892256
Piceatannol 4'-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3784.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3797.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3790.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3790.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3801.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,6TMS,isomer #6	C[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1	3757.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C(O)C1O	4335.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O	4345.6	Semi standard non polar	33892256
Piceatannol 4'-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=C1	4367.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)OC(CO)C(O)C1O	4345.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C1O	4335.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C1O	4354.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O)C(O)C1O	4475.6	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4504.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)=C2)=C1	4456.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)=C1	4429.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1	4464.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C1O	4482.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	4478.6	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	4454.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4513.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4500.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4474.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4482.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1	4496.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4502.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4479.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4512.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O)C(O)C1O	4614.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4590.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4565.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4635.8	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1	4586.6	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1	4554.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C1	4586.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4572.6	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4591.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4600.8	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4624.8	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4595.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4615.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4603.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)=C1	4539.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1	4559.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1	4565.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4587.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4567.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4557.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4566.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4619.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4580.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4599.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4579.6	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4733.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4675.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4698.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4717.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4677.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4719.6	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4755.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4759.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4741.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O[Si](C)(C)C(C)(C)C)=C2)=C1	4671.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C1	4677.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4737.4	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=C1	4694.3	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4693.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4748.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4751.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4767.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)=C2)=C1	4682.9	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4760.1	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4747.6	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4693.2	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4679.0	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4693.5	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4681.7	Semi standard non polar	33892256
Piceatannol 4'-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(/C=C\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4704.4	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 - Piceatannol 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-01q0-7839000000-03a402f3ce651f7052a9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piceatannol 4'-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-005i-4720109000-22b3098eb6a8807c9098	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piceatannol 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piceatannol 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piceatannol 4'-glucoside GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piceatannol 4'-glucoside GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piceatannol 4'-glucoside GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piceatannol 4'-glucoside GC-MS (TBDMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piceatannol 4'-glucoside GC-MS (TBDMS_4_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Piceatannol 4'-glucoside GC-MS ("Piceatannol 4'-glucoside,3TBDMS,#6" 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 - Piceatannol 4'-glucoside 10V, Positive-QTOF	splash10-052b-0192300000-fb248fd7b2695e1a361a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceatannol 4'-glucoside 20V, Positive-QTOF	splash10-006t-0590000000-ad476b4d118454dc7ca4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceatannol 4'-glucoside 40V, Positive-QTOF	splash10-00dj-1930000000-83f90b0b5a0d6efbc441	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceatannol 4'-glucoside 10V, Negative-QTOF	splash10-0a4l-1372900000-0c28206089b7dcc8b278	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceatannol 4'-glucoside 20V, Negative-QTOF	splash10-0006-0291000000-5b324e7ab47bee3fb738	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceatannol 4'-glucoside 40V, Negative-QTOF	splash10-0006-2390000000-00325c2842ed1ff90030	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceatannol 4'-glucoside 10V, Negative-QTOF	splash10-0a4l-0041900000-6154f15e3822ae30740a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceatannol 4'-glucoside 20V, Negative-QTOF	splash10-0006-7594200000-cdce42e5d5bfdd92ae72	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceatannol 4'-glucoside 40V, Negative-QTOF	splash10-0016-3960000000-362c0ca302ca80813358	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceatannol 4'-glucoside 10V, Positive-QTOF	splash10-0a4j-0091800000-6eefc22ea2d14f59b4ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceatannol 4'-glucoside 20V, Positive-QTOF	splash10-0571-0398400000-775405924c9f6b294867	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Piceatannol 4'-glucoside 40V, Positive-QTOF	splash10-002b-2591000000-2afcbb3f6d756a3b2aa1	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

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

FDB020691

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752959

PDB ID

Not Available

ChEBI ID

176005

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 Piceatannol 4'-glucoside (HMDB0040863)

MOL for HMDB0040863 (Piceatannol 4'-glucoside)

3D MOL for HMDB0040863 (Piceatannol 4'-glucoside)

3D SDF for HMDB0040863 (Piceatannol 4'-glucoside)

3D-SDF for HMDB0040863 (Piceatannol 4'-glucoside)

PDB for HMDB0040863 (Piceatannol 4'-glucoside)

3D PDB for HMDB0040863 (Piceatannol 4'-glucoside)

SMILES for HMDB0040863 (Piceatannol 4'-glucoside)

INCHI for HMDB0040863 (Piceatannol 4'-glucoside)

Structure for HMDB0040863 (Piceatannol 4'-glucoside)

3D Structure for HMDB0040863 (Piceatannol 4'-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra