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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:43:43 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039314

Secondary Accession Numbers

HMDB39314

Metabolite Identification

Common Name

4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]

Description

4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] has been detected, but not quantified in, green vegetables. This could make 4-(4-hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside].

Structure

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

  Mrv0541 05061311002D          

 45 48  0  0  0  0            999 V2000
    4.2868    0.8250    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
    2.1434    1.2375    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
    1.4289    2.4750    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
    1.4289    3.3000    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
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    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
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
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 44 22  1  0  0  0  0
 44 30  1  0  0  0  0
 45 27  1  0  0  0  0
 45 29  1  0  0  0  0
M  END

HMDB0039314
     RDKit          3D
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]
 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.7554   -1.1298   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8833    2.2364   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    1.9789   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 74  1  0
 45 75  1  0
M  END

  Mrv0541 05061311002D          

 45 48  0  0  0  0            999 V2000
    4.2868    0.8250    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
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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3000    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
    3.5724    2.0625    0.0000 O   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
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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    8.6625    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
    0.0000    7.4250    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
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 27  1  0  0  0  0
 31 13  2  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 23  1  0  0  0  0
 37 24  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 28  2  0  0  0  0
 41 29  2  0  0  0  0
 42 12  1  0  0  0  0
 42 28  1  0  0  0  0
 43 17  1  0  0  0  0
 43 30  1  0  0  0  0
 44 22  1  0  0  0  0
 44 30  1  0  0  0  0
 45 27  1  0  0  0  0
 45 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039314

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3

> <INCHI_KEY>
GLAXWGBAKGLFEU-UHFFFAOYSA-N

> <FORMULA>
C30H30O15

> <MOLECULAR_WEIGHT>
630.5502

> <EXACT_MASS>
630.15847029

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
62.038507772575116

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.9827626453333336

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.40510277827181

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.803600596933107

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649840482683552

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999994

> <JCHEM_REFRACTIVITY>
151.17240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039314
     RDKit          3D
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]
 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.7554   -1.1298   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9529    0.1125   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.1050   -1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817    1.2687   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    2.4605   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    2.2364   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    1.9789   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    1.7477   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.7722    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    1.5681    0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    1.3063   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    2.3335   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    1.8851    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    3.0321    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693    2.5253    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    1.7840   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    1.5032   -1.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    1.2970   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    0.5503   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.0780   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933   -0.6724   -2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2232    0.3688   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5281   -0.0942    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814    1.1150    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    1.4120    2.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    1.5824    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    1.1350    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.9845    2.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -0.1252    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -1.1948    1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -0.0817    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -0.9365    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -2.0310   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -2.2314   -1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -2.9046   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -2.7167    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -3.5537    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -3.3818    2.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -4.6165    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -5.4797    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -4.8373   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -5.9040   -1.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -3.9616   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    2.0387    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    2.2641    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7319   -0.8449   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2014   -1.7784    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9173   -1.6555   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2658    1.5540   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    0.9158    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    3.2705    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150    2.8316   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    1.9703   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    1.5485   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    1.3576   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.1797   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067    3.5896    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    3.6548   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953    0.2914   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571   -0.9071   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9812   -0.6391   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8075    1.9522    2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454    2.1664    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.9555    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    2.3465    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.2650    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -1.0010    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -0.3628   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -1.8854    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -4.0155    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831   -6.2390   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -6.0186   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -4.1082   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.0729    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    2.4709    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
  9 44  1  0
 44 45  2  0
 45  6  1  0
 31 11  1  0
 43 35  1  0
 26 18  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  7 53  1  0
  8 54  1  0
 11 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 19 59  1  0
 21 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 36 69  1  0
 38 70  1  0
 40 71  1  0
 42 72  1  0
 43 73  1  0
 44 74  1  0
 45 75  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       8.002   1.540   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       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.667  20.020   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  18.480   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    3   13                                                       
CONECT    3    2   14                                                       
CONECT    4    6   14                                                       
CONECT    5    7   14                                                       
CONECT    6    4   17                                                       
CONECT    7    5   17                                                       
CONECT    8   15   18                                                       
CONECT    9   15   19                                                       
CONECT   10   16   20                                                       
CONECT   11   16   21                                                       
CONECT   12   22   42                                                       
CONECT   13    1    2   31                                                  
CONECT   14    3    4    5                                                  
CONECT   15    8    9   28                                                  
CONECT   16   10   11   29                                                  
CONECT   17    6    7   43                                                  
CONECT   18    8   23   32                                                  
CONECT   19    9   23   33                                                  
CONECT   20   10   24   34                                                  
CONECT   21   11   24   35                                                  
CONECT   22   12   25   44                                                  
CONECT   23   18   19   36                                                  
CONECT   24   20   21   37                                                  
CONECT   25   22   26   38                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26   30   45                                                  
CONECT   28   15   40   42                                                  
CONECT   29   16   41   45                                                  
CONECT   30   27   43   44                                                  
CONECT   31   13                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   23                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   12   28                                                       
CONECT   43   17   30                                                       
CONECT   44   22   30                                                       
CONECT   45   27   29                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0039314
HETATM    1  C1  UNL     1      -7.755  -1.130  -0.659  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.953   0.112  -0.925  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.161   0.105  -1.829  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.182   1.269  -0.065  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.324   2.461  -0.358  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.883   2.236  -0.225  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.994   1.979  -1.218  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.638   1.748  -0.965  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.142   1.772   0.302  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.867   1.568   0.677  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.200   1.306  -0.191  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.091   2.334  -0.081  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.391   1.885   0.025  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.371   3.032   0.164  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.669   2.525   0.275  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.261   1.784  -0.708  1.00  0.00           C  
HETATM   17  O5  UNL     1       4.688   1.503  -1.783  1.00  0.00           O  
HETATM   18  C13 UNL     1       6.633   1.297  -0.492  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.272   0.550  -1.460  1.00  0.00           C  
HETATM   20  C15 UNL     1       8.562   0.078  -1.295  1.00  0.00           C  
HETATM   21  O6  UNL     1       9.193  -0.672  -2.279  1.00  0.00           O  
HETATM   22  C16 UNL     1       9.223   0.369  -0.121  1.00  0.00           C  
HETATM   23  O7  UNL     1      10.528  -0.094   0.075  1.00  0.00           O  
HETATM   24  C17 UNL     1       8.581   1.115   0.844  1.00  0.00           C  
HETATM   25  O8  UNL     1       9.249   1.412   2.038  1.00  0.00           O  
HETATM   26  C18 UNL     1       7.293   1.582   0.671  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.487   1.135   1.368  1.00  0.00           C  
HETATM   28  O9  UNL     1       1.940   1.985   2.324  1.00  0.00           O  
HETATM   29  C20 UNL     1       1.638  -0.125   1.281  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.518  -1.195   1.128  1.00  0.00           O  
HETATM   31  C21 UNL     1       0.758  -0.082   0.054  1.00  0.00           C  
HETATM   32  O11 UNL     1      -0.336  -0.937   0.282  1.00  0.00           O  
HETATM   33  C22 UNL     1      -0.626  -2.031  -0.522  1.00  0.00           C  
HETATM   34  O12 UNL     1       0.156  -2.231  -1.489  1.00  0.00           O  
HETATM   35  C23 UNL     1      -1.754  -2.905  -0.286  1.00  0.00           C  
HETATM   36  C24 UNL     1      -2.627  -2.717   0.760  1.00  0.00           C  
HETATM   37  C25 UNL     1      -3.704  -3.554   0.974  1.00  0.00           C  
HETATM   38  O13 UNL     1      -4.595  -3.382   2.021  1.00  0.00           O  
HETATM   39  C26 UNL     1      -3.889  -4.616   0.086  1.00  0.00           C  
HETATM   40  O14 UNL     1      -4.955  -5.480   0.262  1.00  0.00           O  
HETATM   41  C27 UNL     1      -3.028  -4.837  -0.982  1.00  0.00           C  
HETATM   42  O15 UNL     1      -3.239  -5.904  -1.849  1.00  0.00           O  
HETATM   43  C28 UNL     1      -1.975  -3.962  -1.133  1.00  0.00           C  
HETATM   44  C29 UNL     1      -3.054   2.039   1.334  1.00  0.00           C  
HETATM   45  C30 UNL     1      -4.382   2.264   1.085  1.00  0.00           C  
HETATM   46  H1  UNL     1      -8.732  -0.845  -0.225  1.00  0.00           H  
HETATM   47  H2  UNL     1      -7.201  -1.778   0.072  1.00  0.00           H  
HETATM   48  H3  UNL     1      -7.917  -1.655  -1.606  1.00  0.00           H  
HETATM   49  H4  UNL     1      -8.266   1.554  -0.045  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.973   0.916   0.997  1.00  0.00           H  
HETATM   51  H6  UNL     1      -6.677   3.270   0.346  1.00  0.00           H  
HETATM   52  H7  UNL     1      -6.615   2.832  -1.366  1.00  0.00           H  
HETATM   53  H8  UNL     1      -4.348   1.970  -2.255  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.019   1.549  -1.847  1.00  0.00           H  
HETATM   55  H10 UNL     1      -0.204   1.358  -1.239  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.649   1.180  -0.771  1.00  0.00           H  
HETATM   57  H12 UNL     1       3.107   3.590   1.084  1.00  0.00           H  
HETATM   58  H13 UNL     1       3.305   3.655  -0.752  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.795   0.291  -2.407  1.00  0.00           H  
HETATM   60  H15 UNL     1       8.757  -0.907  -3.144  1.00  0.00           H  
HETATM   61  H16 UNL     1      10.981  -0.639  -0.645  1.00  0.00           H  
HETATM   62  H17 UNL     1       8.808   1.952   2.757  1.00  0.00           H  
HETATM   63  H18 UNL     1       6.845   2.166   1.474  1.00  0.00           H  
HETATM   64  H19 UNL     1       3.530   0.956   1.615  1.00  0.00           H  
HETATM   65  H20 UNL     1       2.661   2.346   2.893  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.056  -0.265   2.192  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.070  -1.001   0.326  1.00  0.00           H  
HETATM   68  H23 UNL     1       1.363  -0.363  -0.820  1.00  0.00           H  
HETATM   69  H24 UNL     1      -2.497  -1.885   1.470  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.369  -4.015   2.141  1.00  0.00           H  
HETATM   71  H26 UNL     1      -5.083  -6.239  -0.379  1.00  0.00           H  
HETATM   72  H27 UNL     1      -2.582  -6.019  -2.610  1.00  0.00           H  
HETATM   73  H28 UNL     1      -1.287  -4.108  -1.957  1.00  0.00           H  
HETATM   74  H29 UNL     1      -2.718   2.073   2.377  1.00  0.00           H  
HETATM   75  H30 UNL     1      -5.075   2.471   1.909  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7    7   45
CONECT    7    8   53
CONECT    8    9    9   54
CONECT    9   10   44
CONECT   10   11
CONECT   11   12   31   55
CONECT   12   13
CONECT   13   14   27   56
CONECT   14   15   57   58
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   19   26
CONECT   19   20   59
CONECT   20   21   22   22
CONECT   21   60
CONECT   22   23   24
CONECT   23   61
CONECT   24   25   26   26
CONECT   25   62
CONECT   26   63
CONECT   27   28   29   64
CONECT   28   65
CONECT   29   30   31   66
CONECT   30   67
CONECT   31   32   68
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   69
CONECT   37   38   39   39
CONECT   38   70
CONECT   39   40   41
CONECT   40   71
CONECT   41   42   43   43
CONECT   42   72
CONECT   43   73
CONECT   44   45   45   74
CONECT   45   75
END

HMDB0039314
     RDKit          3D
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]
 75 78  0  0  0  0  0  0  0  0999 V2000
   -7.7554   -1.1298   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9529    0.1125   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.1050   -1.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817    1.2687   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3238    2.4605   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8833    2.2364   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    1.9789   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    1.7477   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419    1.7722    0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    1.5681    0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    1.3063   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    2.3335   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912    1.8851    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    3.0321    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693    2.5253    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    1.7840   -0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876    1.5032   -1.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6331    1.2970   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718    0.5503   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    0.0780   -1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933   -0.6724   -2.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2232    0.3688   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5281   -0.0942    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814    1.1150    0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    1.4120    2.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    1.5824    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    1.1350    1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396    1.9845    2.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -0.1252    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -1.1948    1.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -0.0817    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -0.9365    0.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -2.0310   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -2.2314   -1.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542   -2.9046   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -2.7167    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -3.5537    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5952   -3.3818    2.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -4.6165    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -5.4797    0.2617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -4.8373   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -5.9040   -1.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9750   -3.9616   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543    2.0387    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820    2.2641    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7319   -0.8449   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2014   -1.7784    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9173   -1.6555   -1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2658    1.5540   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9734    0.9158    0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    3.2705    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150    2.8316   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3484    1.9703   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    1.5485   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    1.3576   -1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.1797   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067    3.5896    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    3.6548   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953    0.2914   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571   -0.9071   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9812   -0.6391   -0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8075    1.9522    2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454    2.1664    1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    0.9555    1.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6606    2.3465    2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -0.2650    2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -1.0010    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -0.3628   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -1.8854    1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -4.0155    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831   -6.2390   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -6.0186   -2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -4.1082   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    2.0729    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0751    2.4709    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
  9 44  1  0
 44 45  2  0
 45  6  1  0
 31 11  1  0
 43 35  1  0
 26 18  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  7 53  1  0
  8 54  1  0
 11 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 19 59  1  0
 21 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 27 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  0
 31 68  1  0
 36 69  1  0
 38 70  1  0
 40 71  1  0
 42 72  1  0
 43 73  1  0
 44 74  1  0
 45 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₀H₃₀O₁₅

Average Molecular Weight

630.5502

Monoisotopic Molecular Weight

630.15847029

IUPAC Name

{3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

Traditional Name

{3,4-dihydroxy-6-[4-(3-oxobutyl)phenoxy]-5-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

105274-14-4

SMILES

CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1

InChI Identifier

InChI=1S/C30H30O15/c1-13(31)2-3-14-4-6-17(7-5-14)43-30-27(45-29(41)16-10-20(34)24(37)21(35)11-16)26(39)25(38)22(44-30)12-42-28(40)15-8-18(32)23(36)19(33)9-15/h4-11,22,25-27,30,32-39H,2-3,12H2,1H3

InChI Key

GLAXWGBAKGLFEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Monocyclic benzene moiety
Monosaccharide
Oxane
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Ether
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039314)
Cell membrane (HMDB: HMDB0039314)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039314)

Source

Exogenous

Exogenous (HMDB: HMDB0039314)

Food

Food (HMDB: HMDB0039314)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039314)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039314)

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	0.26 g/L	ALOGPS
logP	2.54	ALOGPS
logP	2.98	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	249.97 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	151.17 m³·mol⁻¹	ChemAxon
Polarizability	62.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	244.61	31661259
DarkChem	[M-H]-	235.412	31661259
DeepCCS	[M+H]+	236.352	30932474
DeepCCS	[M-H]-	234.527	30932474
DeepCCS	[M-2H]-	267.768	30932474
DeepCCS	[M+Na]+	241.964	30932474
AllCCS	[M+H]+	237.4	32859911
AllCCS	[M+H-H2O]+	236.4	32859911
AllCCS	[M+NH4]+	238.3	32859911
AllCCS	[M+Na]+	238.5	32859911
AllCCS	[M-H]-	231.0	32859911
AllCCS	[M+Na-2H]-	233.2	32859911
AllCCS	[M+HCOO]-	235.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	7227.1	Standard polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5147.9	Standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside]	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5688.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5623.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5556.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5676.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5648.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5626.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TMS,isomer #6	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5553.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TMS,isomer #7	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5902.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TMS,isomer #8	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5666.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5470.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5439.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #11	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5333.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #12	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5303.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #13	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5685.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #14	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5414.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #15	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5620.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5544.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5482.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #18	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5807.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #19	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5587.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5378.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #20	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5499.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #21	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5435.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #22	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5772.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #23	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5555.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #24	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5469.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #25	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5381.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #26	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5734.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #27	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5481.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #28	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5682.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #29	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5411.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5539.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5494.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5406.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #6	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5330.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #7	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5730.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #8	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5477.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TMS,isomer #9	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5486.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5279.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5155.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #11	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5118.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #12	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5485.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #13	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5273.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #14	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5429.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #15	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5303.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5251.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #17	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5607.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #18	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5403.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #19	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5270.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5376.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #20	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5209.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #21	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5567.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #22	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5362.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #23	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5228.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #24	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5155.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #25	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5475.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #26	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5258.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #27	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5380.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #28	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5186.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #29	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5380.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5344.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #30	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5257.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #31	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5257.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #32	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5545.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #33	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5338.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #34	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5214.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #35	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5214.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #36	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5506.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #37	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5300.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #38	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5177.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #39	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5124.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5228.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #40	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5386.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #41	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5191.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #42	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5358.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #43	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5145.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #44	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5434.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #45	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5376.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #46	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5683.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #47	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5517.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #48	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5379.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #49	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5328.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1	5174.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #50	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5611.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #51	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5407.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #52	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5544.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #53	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5336.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #54	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1	5346.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #55	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5286.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #56	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5571.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #57	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5364.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #58	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5504.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #59	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C	5298.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #6	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5567.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #60	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1	5280.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #61	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5568.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #62	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5346.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #63	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5488.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #64	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1)O[Si](C)(C)C	5273.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #7	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C	5344.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #8	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5325.8	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],3TMS,isomer #9	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5283.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5875.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5849.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5929.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TBDMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5898.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TBDMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5877.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TBDMS,isomer #6	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	5847.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TBDMS,isomer #7	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6126.1	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],1TBDMS,isomer #8	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	5905.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #1	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5966.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #10	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5940.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #11	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5874.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #12	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	5874.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #13	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6165.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #14	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	5921.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #15	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	6071.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #16	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5994.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #17	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	5958.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #18	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6248.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #19	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6003.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #2	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5887.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #20	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5971.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #21	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	5937.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #22	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6219.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #23	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	5988.9	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #24	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5966.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #25	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5890.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #26	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6193.4	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #27	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1)O[Si](C)(C)C(C)(C)C	5947.6	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #28	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6162.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #29	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	5918.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #3	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5990.0	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #4	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5967.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #5	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5905.2	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #6	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1	5872.5	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #7	CC(=CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	6190.7	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #8	C=C(CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1)O[Si](C)(C)C(C)(C)C	5944.3	Semi standard non polar	33892256
4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside],2TBDMS,isomer #9	CC(=O)CCC1=CC=C(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1	5961.2	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 - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (Non-derivatized) - 70eV, Positive	splash10-0w2c-3920811000-8071fea3f19d5e70b966	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	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 - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 10V, Positive-QTOF	splash10-03xs-0900303000-bbf5295c5a2bfee579d9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 20V, Positive-QTOF	splash10-014j-0900100000-72cf2e0d9c0d48481c8f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 40V, Positive-QTOF	splash10-0gba-0900000000-03df3505242a43fb8009	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 10V, Negative-QTOF	splash10-02vi-0900303000-a672a423178a8a6b5e25	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 20V, Negative-QTOF	splash10-02t9-0900000000-8618da3dcd66f66f3ced	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 40V, Negative-QTOF	splash10-02t9-1900000000-4a62f5de74ad20b8db52	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 10V, Negative-QTOF	splash10-004i-0100209000-04ea6baca29ea0065afa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 20V, Negative-QTOF	splash10-08i0-0912615000-e279c6a1fb5ce93421fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 40V, Negative-QTOF	splash10-016r-1900010000-c23a7baa0b5365d23d75	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 10V, Positive-QTOF	splash10-0wmj-0910506000-fad6fc777b477b6ba901	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 20V, Positive-QTOF	splash10-03di-0800649000-6aa5ae06bd25a23fadd4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] 40V, Positive-QTOF	splash10-0udi-0921211000-5ad413332aed833d1a07	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018864

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

14345585

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 4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside] (HMDB0039314)

MOL for HMDB0039314 (4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside])

3D MOL for HMDB0039314 (4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside])

3D SDF for HMDB0039314 (4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside])

3D-SDF for HMDB0039314 (4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside])

PDB for HMDB0039314 (4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside])

3D PDB for HMDB0039314 (4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside])

SMILES for HMDB0039314 (4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside])

INCHI for HMDB0039314 (4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside])

Structure for HMDB0039314 (4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside])

3D Structure for HMDB0039314 (4-(4-Hydroxyphenyl)-2-butanone O-[2,6-digalloylglucoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra