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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:27:01 UTC

Update Date

2022-03-07 02:54:09 UTC

HMDB ID

HMDB0034573

Secondary Accession Numbers

HMDB34573

Metabolite Identification

Common Name

Phenethyl 6-galloylglucoside

Description

Phenethyl 6-galloylglucoside belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Phenethyl 6-galloylglucoside has been detected, but not quantified in, green vegetables and herbs and spices. This could make phenethyl 6-galloylglucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenethyl 6-galloylglucoside.

Structure

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


  Mrv0541 05061307552D          

 31 33  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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
    0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    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
   -0.7145   11.9625    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
    0.0000    7.4250    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
    1.4289   10.7250    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
   -1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    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
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    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
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  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 20  2  0  0  0  0
 29  7  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 20  1  0  0  0  0
 31 15  1  0  0  0  0
 31 21  1  0  0  0  0
M  END

HMDB0034573
     RDKit          3D
Phenethyl 6-galloylglucoside
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.8284   -1.7171   -2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -0.7967   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -0.3554   -0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.8804   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -0.1494   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -0.6457   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.7331    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.4121    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    0.0932    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    1.3336    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    0.9531   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3973    0.9089   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6732    0.5635   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6434    0.2463   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2802    0.2902    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9931    0.6385    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -0.9057    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    0.2707    2.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -1.2234    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -2.4593    1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.1040    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -0.1324    1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -0.2851   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897   -0.7722   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458   -0.2604   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -0.7316   -2.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109    0.7439   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0883    1.2648   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    1.2406    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    2.2451    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403    0.7173   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -0.7284   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -1.9505   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    0.9171   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -1.5885    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -0.5887    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.3837   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    2.0826   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    1.7963    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    1.1485   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9595    0.5295   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6479   -0.0258   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0209    0.0459    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871    0.6793    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -1.7101    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    1.0501    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -1.2767    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -2.6421    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    0.8512    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -0.6824    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -1.5664   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542   -1.4688   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973    1.9964    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    2.6102    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.1346    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 21  5  1  0
 31 23  1  0
 16 11  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 31 55  1  0
M  END


  Mrv0541 05061307552D          

 31 33  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    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
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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
    0.0000   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    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
   -0.7145   11.9625    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
    0.0000    7.4250    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
    1.4289   10.7250    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
   -1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    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
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    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
    1.4289    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  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 20  2  0  0  0  0
 29  7  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 20  1  0  0  0  0
 31 15  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034573

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2

> <INCHI_KEY>
ZMYPTBCSUJAIQL-UHFFFAOYSA-N

> <FORMULA>
C21H24O10

> <MOLECULAR_WEIGHT>
436.4093

> <EXACT_MASS>
436.136946988

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
43.14316640319203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
1.3083254916666662

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.237157106899529

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.10786655170136

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092434070621

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
105.80689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034573
     RDKit          3D
Phenethyl 6-galloylglucoside
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.8284   -1.7171   -2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -0.7967   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -0.3554   -0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.8804   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -0.1494   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -0.6457   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.7331    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.4121    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    0.0932    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    1.3336    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    0.9531   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3973    0.9089   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6732    0.5635   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6434    0.2463   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2802    0.2902    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9931    0.6385    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -0.9057    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    0.2707    2.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -1.2234    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -2.4593    1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.1040    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -0.1324    1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -0.2851   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897   -0.7722   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458   -0.2604   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -0.7316   -2.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109    0.7439   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0883    1.2648   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    1.2406    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    2.2451    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403    0.7173   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -0.7284   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -1.9505   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    0.9171   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -1.5885    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -0.5887    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.3837   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    2.0826   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    1.7963    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    1.1485   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9595    0.5295   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6479   -0.0258   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0209    0.0459    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871    0.6793    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -1.7101    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    1.0501    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -1.2767    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -2.6421    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    0.8512    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -0.6824    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -1.5664   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542   -1.4688   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973    1.9964    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    2.6102    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.1346    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 21  5  1  0
 31 23  1  0
 16 11  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 31 55  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  20.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  20.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  20.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667  20.020   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  24.640   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  23.100   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  13.090   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.667  18.480   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6    7   11                                                       
CONECT    7    6   29                                                       
CONECT    8   12   13                                                       
CONECT    9   12   14                                                       
CONECT   10   15   30                                                       
CONECT   11    4    5    6                                                  
CONECT   12    8    9   20                                                  
CONECT   13    8   16   22                                                  
CONECT   14    9   16   23                                                  
CONECT   15   10   17   31                                                  
CONECT   16   13   14   24                                                  
CONECT   17   15   18   25                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   21   27                                                  
CONECT   20   12   28   30                                                  
CONECT   21   19   29   31                                                  
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28   20                                                            
CONECT   29    7   21                                                       
CONECT   30   10   20                                                       
CONECT   31   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0034573
HETATM    1  O1  UNL     1       3.828  -1.717  -2.157  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.944  -0.797  -1.304  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.803  -0.355  -0.701  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.506  -0.880  -0.988  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.468  -0.149  -0.128  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.737  -0.646  -0.402  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.700  -0.733   0.536  1.00  0.00           C  
HETATM    8  O4  UNL     1      -2.492   0.412   0.476  1.00  0.00           O  
HETATM    9  C5  UNL     1      -3.801   0.093   0.127  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.635   1.334   0.067  1.00  0.00           C  
HETATM   11  C7  UNL     1      -6.033   0.953  -0.309  1.00  0.00           C  
HETATM   12  C8  UNL     1      -6.397   0.909  -1.640  1.00  0.00           C  
HETATM   13  C9  UNL     1      -7.673   0.564  -2.025  1.00  0.00           C  
HETATM   14  C10 UNL     1      -8.643   0.246  -1.096  1.00  0.00           C  
HETATM   15  C11 UNL     1      -8.280   0.290   0.235  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.993   0.639   0.627  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.262  -0.906   1.952  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.479   0.271   2.695  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.222  -1.223   2.056  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.406  -2.459   1.446  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.905  -0.104   1.295  1.00  0.00           C  
HETATM   22  O7  UNL     1       2.275  -0.132   1.398  1.00  0.00           O  
HETATM   23  C16 UNL     1       5.274  -0.285  -1.036  1.00  0.00           C  
HETATM   24  C17 UNL     1       6.390  -0.772  -1.678  1.00  0.00           C  
HETATM   25  C18 UNL     1       7.646  -0.260  -1.398  1.00  0.00           C  
HETATM   26  O8  UNL     1       8.799  -0.732  -2.031  1.00  0.00           O  
HETATM   27  C19 UNL     1       7.811   0.744  -0.473  1.00  0.00           C  
HETATM   28  O9  UNL     1       9.088   1.265  -0.187  1.00  0.00           O  
HETATM   29  C20 UNL     1       6.703   1.241   0.177  1.00  0.00           C  
HETATM   30  O10 UNL     1       6.818   2.245   1.110  1.00  0.00           O  
HETATM   31  C21 UNL     1       5.440   0.717  -0.113  1.00  0.00           C  
HETATM   32  H1  UNL     1       1.284  -0.728  -2.067  1.00  0.00           H  
HETATM   33  H2  UNL     1       1.529  -1.950  -0.790  1.00  0.00           H  
HETATM   34  H3  UNL     1       0.513   0.917  -0.508  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.361  -1.589   0.283  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.257  -0.589   0.872  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.757  -0.384  -0.887  1.00  0.00           H  
HETATM   38  H7  UNL     1      -4.298   2.083  -0.651  1.00  0.00           H  
HETATM   39  H8  UNL     1      -4.681   1.796   1.077  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.676   1.149  -2.419  1.00  0.00           H  
HETATM   41  H10 UNL     1      -7.960   0.529  -3.086  1.00  0.00           H  
HETATM   42  H11 UNL     1      -9.648  -0.026  -1.394  1.00  0.00           H  
HETATM   43  H12 UNL     1      -9.021   0.046   0.994  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.687   0.679   1.663  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.817  -1.710   2.461  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.490   1.050   2.083  1.00  0.00           H  
HETATM   47  H16 UNL     1       0.529  -1.277   3.099  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.318  -2.642   0.769  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.522   0.851   1.744  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.497  -0.682   2.199  1.00  0.00           H  
HETATM   51  H20 UNL     1       6.332  -1.566  -2.421  1.00  0.00           H  
HETATM   52  H21 UNL     1       8.754  -1.469  -2.722  1.00  0.00           H  
HETATM   53  H22 UNL     1       9.197   1.996   0.488  1.00  0.00           H  
HETATM   54  H23 UNL     1       6.014   2.610   1.587  1.00  0.00           H  
HETATM   55  H24 UNL     1       4.599   1.135   0.419  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4
CONECT    4    5   32   33
CONECT    5    6   21   34
CONECT    6    7
CONECT    7    8   17   35
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   12   16
CONECT   12   13   40
CONECT   13   14   14   41
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   49
CONECT   22   50
CONECT   23   24   24   31
CONECT   24   25   51
CONECT   25   26   27   27
CONECT   26   52
CONECT   27   28   29
CONECT   28   53
CONECT   29   30   31   31
CONECT   30   54
CONECT   31   55
END

HMDB0034573
     RDKit          3D
Phenethyl 6-galloylglucoside
 55 57  0  0  0  0  0  0  0  0999 V2000
    3.8284   -1.7171   -2.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436   -0.7967   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -0.3554   -0.7014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -0.8804   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682   -0.1494   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -0.6457   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.7331    0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.4121    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8010    0.0932    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    1.3336    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0328    0.9531   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3973    0.9089   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6732    0.5635   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6434    0.2463   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2802    0.2902    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9931    0.6385    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -0.9057    1.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789    0.2707    2.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -1.2234    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -2.4593    1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.1040    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747   -0.1324    1.3978 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -0.2851   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897   -0.7722   -1.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458   -0.2604   -1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -0.7316   -2.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8109    0.7439   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0883    1.2648   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    1.2406    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    2.2451    1.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403    0.7173   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840   -0.7284   -2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285   -1.9505   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5131    0.9171   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -1.5885    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -0.5887    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7567   -0.3837   -0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984    2.0826   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6809    1.7963    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6763    1.1485   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9595    0.5295   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6479   -0.0258   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0209    0.0459    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6871    0.6793    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -1.7101    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    1.0501    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289   -1.2767    3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -2.6421    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    0.8512    1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969   -0.6824    2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -1.5664   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542   -1.4688   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973    1.9964    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0140    2.6102    1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.1346    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 21  5  1  0
 31 23  1  0
 16 11  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 26 52  1  0
 28 53  1  0
 30 54  1  0
 31 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[3,4,5-Trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₁H₂₄O₁₀

Average Molecular Weight

436.4093

Monoisotopic Molecular Weight

436.136946988

IUPAC Name

[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C1O

InChI Identifier

InChI=1S/C21H24O10/c22-13-8-12(9-14(23)16(13)24)20(28)30-10-15-17(25)18(26)19(27)21(31-15)29-7-6-11-4-2-1-3-5-11/h1-5,8-9,15,17-19,21-27H,6-7,10H2

InChI Key

ZMYPTBCSUJAIQL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034573)
Cytoplasm (HMDB: HMDB0034573)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034573)

Source

Exogenous

Food

Food (HMDB: HMDB0034573)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0034573)

Not Available

Nutrient (HMDB: HMDB0034573)

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	1.23 g/L	ALOGPS
logP	0.69	ALOGPS
logP	1.31	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.81 m³·mol⁻¹	ChemAxon
Polarizability	43.14 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	198.658	31661259
DarkChem	[M-H]-	191.851	31661259
DeepCCS	[M+H]+	193.931	30932474
DeepCCS	[M-H]-	191.573	30932474
DeepCCS	[M-2H]-	225.466	30932474
DeepCCS	[M+Na]+	200.688	30932474
AllCCS	[M+H]+	200.8	32859911
AllCCS	[M+H-H2O]+	198.6	32859911
AllCCS	[M+NH4]+	202.8	32859911
AllCCS	[M+Na]+	203.4	32859911
AllCCS	[M-H]-	194.7	32859911
AllCCS	[M+Na-2H]-	195.2	32859911
AllCCS	[M+HCOO]-	195.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phenethyl 6-galloylglucoside	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C1O	4984.4	Standard polar	33892256
Phenethyl 6-galloylglucoside	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C1O	3963.8	Standard non polar	33892256
Phenethyl 6-galloylglucoside	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C1O	3877.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phenethyl 6-galloylglucoside,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C1O	3806.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C(O)C1O	3850.4	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)=CC(O)=C1O	3846.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C=C1O	3834.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3831.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C	3720.0	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3708.2	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	3671.9	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3639.4	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	3672.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TMS,isomer #4	C[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	3720.4	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3691.0	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	3701.7	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TMS,isomer #7	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	3736.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	3656.3	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3749.0	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3575.4	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3616.9	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	3643.3	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3620.6	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3583.9	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3645.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	3602.9	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #3	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3721.7	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3583.1	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3609.6	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3575.4	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	3602.3	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3615.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3646.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3615.3	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3589.1	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3555.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3567.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3549.2	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	3616.6	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3569.6	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3552.7	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3557.6	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3612.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3595.6	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,5TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3619.7	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,5TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3591.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,5TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3556.0	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,5TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3559.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,5TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3593.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,6TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3579.6	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C1O	4072.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C(O)C1O	4113.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)=CC(O)=C1O	4079.2	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)C=C1O	4055.4	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	4093.4	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4147.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4154.1	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	4136.1	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4110.2	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4134.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	4149.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4158.2	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4164.3	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	4180.1	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	4129.4	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4190.1	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4225.6	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4246.2	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	4324.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4271.7	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4219.2	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4260.1	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4268.7	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4320.6	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4228.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4265.4	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4214.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4270.2	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4270.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4293.4	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4421.6	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4385.2	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4356.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4413.6	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4371.7	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	4494.8	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4420.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4378.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4358.4	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4482.5	Semi standard non polar	33892256
Phenethyl 6-galloylglucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OCCC3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4435.4	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 - Phenethyl 6-galloylglucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-5892200000-c4438c4cc94b7924b913	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl 6-galloylglucoside GC-MS (3 TMS) - 70eV, Positive	splash10-000i-7484249000-0f8ea00a294deece101b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl 6-galloylglucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phenethyl 6-galloylglucoside 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 - Phenethyl 6-galloylglucoside 10V, Positive-QTOF	splash10-0gbi-0940700000-33adabc3f8b297e85e45	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl 6-galloylglucoside 20V, Positive-QTOF	splash10-0ab9-0900000000-9fd4bb6984c5435a9121	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl 6-galloylglucoside 40V, Positive-QTOF	splash10-0zi0-1900000000-b39c4ba65bff49671d57	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl 6-galloylglucoside 10V, Negative-QTOF	splash10-014r-1911400000-61673ecc9b049114f531	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl 6-galloylglucoside 20V, Negative-QTOF	splash10-014i-1900000000-9b948823b2d13586dd30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl 6-galloylglucoside 40V, Negative-QTOF	splash10-014i-3900000000-463ee0c950741dfcdb2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl 6-galloylglucoside 10V, Positive-QTOF	splash10-0l0i-1901400000-6cd69271fae557f3633c	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl 6-galloylglucoside 20V, Positive-QTOF	splash10-0pwi-1924100000-898803fd3111a3b62002	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl 6-galloylglucoside 40V, Positive-QTOF	splash10-0pb9-1900000000-b2bd25c2310797486167	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl 6-galloylglucoside 10V, Negative-QTOF	splash10-03e9-0319000000-07850b2919f47d5d6c2a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl 6-galloylglucoside 20V, Negative-QTOF	splash10-0006-5921000000-427b7c08a5ac9c2b51b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phenethyl 6-galloylglucoside 40V, Negative-QTOF	splash10-00ou-4901000000-a09d2021217ed64ac2b2	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB013086

KNApSAcK ID

Not Available

Chemspider ID

411427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

468285

PDB ID

Not Available

ChEBI ID

Not Available

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 Phenethyl 6-galloylglucoside (HMDB0034573)

MOL for HMDB0034573 (Phenethyl 6-galloylglucoside)

3D MOL for HMDB0034573 (Phenethyl 6-galloylglucoside)

3D SDF for HMDB0034573 (Phenethyl 6-galloylglucoside)

3D-SDF for HMDB0034573 (Phenethyl 6-galloylglucoside)

PDB for HMDB0034573 (Phenethyl 6-galloylglucoside)

3D PDB for HMDB0034573 (Phenethyl 6-galloylglucoside)

SMILES for HMDB0034573 (Phenethyl 6-galloylglucoside)

INCHI for HMDB0034573 (Phenethyl 6-galloylglucoside)

Structure for HMDB0034573 (Phenethyl 6-galloylglucoside)

3D Structure for HMDB0034573 (Phenethyl 6-galloylglucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra