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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:50:01 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037582

Secondary Accession Numbers

HMDB37582

Metabolite Identification

Common Name

Prunin 6''-O-gallate

Description

Prunin 6''-O-gallate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on Prunin 6''-O-gallate.

Structure

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


  Mrv0541 02241208492D          

 42 46  0  0  0  0            999 V2000
    1.0719    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6443   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6445    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0732    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
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 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 37  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0037582
     RDKit          3D
Prunin 6''-O-gallate
 68 72  0  0  0  0  0  0  0  0999 V2000
    4.4358   -0.4702   -2.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -0.8525   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -0.6895   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -0.1554   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.2692   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.7998   -1.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    1.8590    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    2.7104   -0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    2.4052   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    3.4640   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    3.2476   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    4.3071   -0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    1.9856   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    0.9410   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    1.1279    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -0.2923    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4366   -1.7342    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0760   -2.7545    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4886   -3.8827    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330   -4.9123    2.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2431   -3.9651    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927   -2.9217   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0369    1.6984   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    2.5539   -0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.3235    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.3648    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    2.8444    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3309    2.1945   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    3.2195   -0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523   -1.4214   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480   -1.5415   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240   -2.0857   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244   -2.2042   -2.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0043   -2.8047    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149   -1.8420    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9559    1.2622   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    0.8355    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5499    4.1358    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    3.9683    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2786    1.6879    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    3.5002   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042   -1.2210   -2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5168   -3.1559   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 65  1  0
 39 66  1  0
 41 67  1  0
 42 68  1  0
M  END


  Mrv0541 02241208492D          

 42 46  0  0  0  0            999 V2000
    1.0719    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2157    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6445    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595    1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7882    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 37  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037582

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2

> <INCHI_KEY>
UNTKZTADYPALEE-UHFFFAOYSA-N

> <FORMULA>
C28H26O14

> <MOLECULAR_WEIGHT>
586.4976

> <EXACT_MASS>
586.13225554

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
55.93054991362817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.151643840666667

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.331912534772606

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.08180629260808

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110481465004

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999998

> <JCHEM_REFRACTIVITY>
139.1989

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037582
     RDKit          3D
Prunin 6''-O-gallate
 68 72  0  0  0  0  0  0  0  0999 V2000
    4.4358   -0.4702   -2.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -0.8525   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -0.6895   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -0.1554   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.2692   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.7998   -1.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    1.8590    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    2.7104   -0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    2.4052   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    3.4640   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    3.2476   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    4.3071   -0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    1.9856   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    0.9410   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    1.1279    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -0.2923    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -0.7036   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880   -1.8098    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4366   -1.7342    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0760   -2.7545    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4886   -3.8827    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330   -4.9123    2.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2431   -3.9651    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927   -2.9217   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025    0.3711   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369    1.6984   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    2.5539   -0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.3235    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.3648    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    2.8444    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    2.6453    2.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    2.1945   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    3.2195   -0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523   -1.4214   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480   -1.5415   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240   -2.0857   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244   -2.2042   -2.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667   -2.5030   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266   -3.0485   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779   -2.3867    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -2.8047    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149   -1.8420    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -0.1881    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -0.7365   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    1.2622   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    0.8355    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    4.4669   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367    4.2656   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    0.2973    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770   -1.1261   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299   -0.8744    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554   -2.6691    3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445   -5.7410    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5701   -4.8525   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298   -3.0421   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917    0.1669   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    0.4568   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    1.5212    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    4.1358    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    3.9683    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    2.5686    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    1.6879    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    3.5002   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042   -1.2210   -2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -1.8973   -3.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5168   -3.1559   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -3.2029    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -1.7768    1.1953 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  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  2 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 32  5  1  0
 42 34  1  0
 15  9  1  0
 24 18  1  0
 26 13  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
 10 47  1  0
 12 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 35 64  1  0
 37 65  1  0
 39 66  1  0
 41 67  1  0
 42 68  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.001   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.333  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.668  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.668   1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.333   1.925   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.333   3.465   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.003  -1.155   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.335  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.335   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.003   1.925   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.003   3.465   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.004  -3.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.669  -2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.669  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.004  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.337  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.337  -2.695   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.671  -3.465   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.666  -1.155   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.666  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.666   1.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.666   1.925   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.001  -1.155   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.336  -0.385   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.668  -1.155   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.003  -0.385   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.335  -1.155   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.335  -2.695   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.668   1.925   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.336   1.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.001   1.925   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.001   3.465   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -12.671  -1.155   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -11.337  -0.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.004  -1.155   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.670  -0.385   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.670   1.155   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.004   1.925   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.004   3.465   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.337   1.155   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.671   1.925   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6   11                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15                                                       
CONECT   15    9   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   13   17   19                                                  
CONECT   19   18                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   25   30   32                                                  
CONECT   32   22   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   28   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   35   39   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0037582
HETATM    1  O1  UNL     1       4.436  -0.470  -2.349  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.744  -0.853  -1.176  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.777  -0.689  -0.211  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.503  -0.155  -0.366  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.497   1.269  -0.853  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.250   1.800  -1.005  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.474   1.859   0.141  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.597   2.710  -0.141  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.937   2.405  -0.210  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.791   3.464  -0.513  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.164   3.248  -0.604  1.00  0.00           C  
HETATM   12  O5  UNL     1      -4.974   4.307  -0.905  1.00  0.00           O  
HETATM   13  C8  UNL     1      -4.617   1.986  -0.386  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.770   0.941  -0.087  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.399   1.128   0.009  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.389  -0.292   0.107  1.00  0.00           O  
HETATM   17  C11 UNL     1      -5.499  -0.704  -0.664  1.00  0.00           C  
HETATM   18  C12 UNL     1      -6.188  -1.810   0.040  1.00  0.00           C  
HETATM   19  C13 UNL     1      -6.437  -1.734   1.406  1.00  0.00           C  
HETATM   20  C14 UNL     1      -7.076  -2.754   2.074  1.00  0.00           C  
HETATM   21  C15 UNL     1      -7.489  -3.883   1.405  1.00  0.00           C  
HETATM   22  O7  UNL     1      -8.133  -4.912   2.075  1.00  0.00           O  
HETATM   23  C16 UNL     1      -7.243  -3.965   0.038  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.593  -2.922  -0.628  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.503   0.371  -0.930  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.037   1.698  -0.449  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.894   2.554  -0.103  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.224   2.324   1.352  1.00  0.00           C  
HETATM   29  O9  UNL     1       0.480   3.365   1.943  1.00  0.00           O  
HETATM   30  C21 UNL     1       2.588   2.844   1.093  1.00  0.00           C  
HETATM   31  O10 UNL     1       3.346   2.645   2.270  1.00  0.00           O  
HETATM   32  C22 UNL     1       3.331   2.195  -0.020  1.00  0.00           C  
HETATM   33  O11 UNL     1       3.788   3.220  -0.882  1.00  0.00           O  
HETATM   34  C23 UNL     1       6.052  -1.421  -0.919  1.00  0.00           C  
HETATM   35  C24 UNL     1       6.948  -1.541  -1.949  1.00  0.00           C  
HETATM   36  C25 UNL     1       8.224  -2.086  -1.747  1.00  0.00           C  
HETATM   37  O12 UNL     1       9.124  -2.204  -2.792  1.00  0.00           O  
HETATM   38  C26 UNL     1       8.567  -2.503  -0.479  1.00  0.00           C  
HETATM   39  O13 UNL     1       9.827  -3.049  -0.243  1.00  0.00           O  
HETATM   40  C27 UNL     1       7.678  -2.387   0.555  1.00  0.00           C  
HETATM   41  O14 UNL     1       8.004  -2.805   1.855  1.00  0.00           O  
HETATM   42  C28 UNL     1       6.415  -1.842   0.328  1.00  0.00           C  
HETATM   43  H1  UNL     1       1.998  -0.188   0.621  1.00  0.00           H  
HETATM   44  H2  UNL     1       1.853  -0.737  -1.055  1.00  0.00           H  
HETATM   45  H3  UNL     1       2.956   1.262  -1.885  1.00  0.00           H  
HETATM   46  H4  UNL     1       0.098   0.835   0.313  1.00  0.00           H  
HETATM   47  H5  UNL     1      -2.422   4.467  -0.684  1.00  0.00           H  
HETATM   48  H6  UNL     1      -5.937   4.266  -1.011  1.00  0.00           H  
HETATM   49  H7  UNL     1      -1.794   0.297   0.241  1.00  0.00           H  
HETATM   50  H8  UNL     1      -5.077  -1.126  -1.615  1.00  0.00           H  
HETATM   51  H9  UNL     1      -6.130  -0.874   1.953  1.00  0.00           H  
HETATM   52  H10 UNL     1      -7.255  -2.669   3.131  1.00  0.00           H  
HETATM   53  H11 UNL     1      -8.445  -5.741   1.624  1.00  0.00           H  
HETATM   54  H12 UNL     1      -7.570  -4.853  -0.477  1.00  0.00           H  
HETATM   55  H13 UNL     1      -6.430  -3.042  -1.689  1.00  0.00           H  
HETATM   56  H14 UNL     1      -7.492   0.167  -0.449  1.00  0.00           H  
HETATM   57  H15 UNL     1      -6.622   0.457  -2.044  1.00  0.00           H  
HETATM   58  H16 UNL     1       1.242   1.521   2.118  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.550   4.136   1.300  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.555   3.968   0.985  1.00  0.00           H  
HETATM   61  H19 UNL     1       4.322   2.569   2.043  1.00  0.00           H  
HETATM   62  H20 UNL     1       4.279   1.688   0.321  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.018   3.500  -1.471  1.00  0.00           H  
HETATM   64  H22 UNL     1       6.704  -1.221  -2.957  1.00  0.00           H  
HETATM   65  H23 UNL     1       8.869  -1.897  -3.719  1.00  0.00           H  
HETATM   66  H24 UNL     1      10.517  -3.156  -0.970  1.00  0.00           H  
HETATM   67  H25 UNL     1       8.911  -3.203   2.050  1.00  0.00           H  
HETATM   68  H26 UNL     1       5.753  -1.777   1.195  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   34
CONECT    3    4
CONECT    4    5   43   44
CONECT    5    6   32   45
CONECT    6    7
CONECT    7    8   28   46
CONECT    8    9
CONECT    9   10   10   15
CONECT   10   11   47
CONECT   11   12   13   13
CONECT   12   48
CONECT   13   14   26
CONECT   14   15   15   16
CONECT   15   49
CONECT   16   17
CONECT   17   18   25   50
CONECT   18   19   19   24
CONECT   19   20   51
CONECT   20   21   21   52
CONECT   21   22   23
CONECT   22   53
CONECT   23   24   24   54
CONECT   24   55
CONECT   25   26   56   57
CONECT   26   27   27
CONECT   28   29   30   58
CONECT   29   59
CONECT   30   31   32   60
CONECT   31   61
CONECT   32   33   62
CONECT   33   63
CONECT   34   35   35   42
CONECT   35   36   64
CONECT   36   37   38   38
CONECT   37   65
CONECT   38   39   40
CONECT   39   66
CONECT   40   41   42   42
CONECT   41   67
CONECT   42   68
END

HMDB0037582
     RDKit          3D
Prunin 6''-O-gallate
 68 72  0  0  0  0  0  0  0  0999 V2000
    4.4358   -0.4702   -2.3488 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442   -0.8525   -1.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770   -0.6895   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -0.1554   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4969    1.2692   -0.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.7998   -1.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740    1.8590    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    2.7104   -0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367    2.4052   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    3.4640   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645    3.2476   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    4.3071   -0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    1.9856   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    0.9410   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    1.1279    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891   -0.2923    0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4989   -0.7036   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1880   -1.8098    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4366   -1.7342    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0760   -2.7545    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4886   -3.8827    1.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1330   -4.9123    2.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2431   -3.9651    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927   -2.9217   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5025    0.3711   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369    1.6984   -0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    2.5539   -0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.3235    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    3.3648    1.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876    2.8444    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    2.6453    2.2704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309    2.1945   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    3.2195   -0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523   -1.4214   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480   -1.5415   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2240   -2.0857   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1244   -2.2042   -2.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5667   -2.5030   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266   -3.0485   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779   -2.3867    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -2.8047    1.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149   -1.8420    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -0.1881    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8528   -0.7365   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    1.2622   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    0.8355    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    4.4669   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367    4.2656   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    0.2973    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770   -1.1261   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299   -0.8744    1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554   -2.6691    3.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445   -5.7410    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5701   -4.8525   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298   -3.0421   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917    0.1669   -0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6216    0.4568   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    1.5212    2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    4.1358    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    3.9683    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    2.5686    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    1.6879    0.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    3.5002   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042   -1.2210   -2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8692   -1.8973   -3.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5168   -3.1559   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -3.2029    2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -1.7768    1.1953 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  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
  7 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  2 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  2  0
 32  5  1  0
 42 34  1  0
 15  9  1  0
 24 18  1  0
 26 13  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  7 46  1  0
 10 47  1  0
 12 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 28 58  1  0
 29 59  1  0
 30 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 35 64  1  0
 37 65  1  0
 39 66  1  0
 41 67  1  0
 42 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prunin 6''-O-gallic acid	Generator
6''-O-Galloylprunin	HMDB
(3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid	Generator
Prunin 6''-gallic acid	Generator

Chemical Formula

C₂₈H₂₆O₁₄

Average Molecular Weight

586.4976

Monoisotopic Molecular Weight

586.13225554

IUPAC Name

(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Traditional Name

(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxan-2-yl)methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

54835-98-2

SMILES

OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C1O

InChI Identifier

InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2

InChI Key

UNTKZTADYPALEE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Chromone
Benzoate ester
1-benzopyran
Chromane
Benzopyran
Benzoic acid or derivatives
Pyrogallol derivative
Benzenetriol
Benzoyl
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Ether
Acetal
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037582)
Cytoplasm (HMDB: HMDB0037582)

Source

Exogenous

Food

Food (HMDB: HMDB0037582)

Endogenous

Plant

Plant (HMDB: HMDB0037582)

Not Available

Nutrient (HMDB: HMDB0037582)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	203 - 206 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.66	ALOGPS
logP	2.15	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.2 m³·mol⁻¹	ChemAxon
Polarizability	55.93 Å³	ChemAxon
Number of Rings	5	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]+	231.425	31661259
DarkChem	[M-H]-	221.434	31661259
DeepCCS	[M+H]+	224.429	30932474
DeepCCS	[M-H]-	222.546	30932474
DeepCCS	[M-2H]-	255.784	30932474
DeepCCS	[M+Na]+	230.169	30932474
AllCCS	[M+H]+	229.5	32859911
AllCCS	[M+H-H2O]+	228.1	32859911
AllCCS	[M+NH4]+	230.6	32859911
AllCCS	[M+Na]+	231.0	32859911
AllCCS	[M-H]-	223.7	32859911
AllCCS	[M+Na-2H]-	225.5	32859911
AllCCS	[M+HCOO]-	227.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prunin 6''-O-gallate	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C1O	6302.1	Standard polar	33892256
Prunin 6''-O-gallate	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C1O	5033.5	Standard non polar	33892256
Prunin 6''-O-gallate	OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C1O	5640.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prunin 6''-O-gallate,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1O	5564.7	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TMS,isomer #2	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5541.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5544.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5523.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5600.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TMS,isomer #6	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5534.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TMS,isomer #7	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5558.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C	5538.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5498.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #11	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O	5549.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O	5483.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5483.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5459.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5463.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5383.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #17	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5458.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5447.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)C=C1O	5422.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5442.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5538.7	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5521.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #22	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5527.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)C=C1O	5431.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #4	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5524.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5514.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	5515.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5444.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)C=C1O	5429.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5512.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5321.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5220.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5289.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5299.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	5298.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #14	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5448.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5393.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5405.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5345.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5303.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5350.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5308.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5309.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5247.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #22	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5308.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5296.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	5326.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #25	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5471.7	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5404.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5419.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5344.7	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	5359.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5452.7	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5355.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5277.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5327.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5263.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5328.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5317.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5251.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5253.0	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #38	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5321.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5306.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5407.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5302.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	5433.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	5468.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5316.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5275.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5318.0	Semi standard non polar	33892256
Prunin 6''-O-gallate,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5273.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5177.0	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5284.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5313.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5123.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	5200.0	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5137.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5092.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5160.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5132.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5190.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5173.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5171.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5126.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5089.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #22	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5171.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5156.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O2)C=C1	5195.0	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	5303.0	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5169.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	5219.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5188.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5126.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5217.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5178.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O2)C=C1	5139.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5205.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5189.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5149.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5119.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #36	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5193.0	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #37	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5165.7	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #38	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5208.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #39	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	5324.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5163.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #40	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5194.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #41	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O[Si](C)(C)C)O2)C=C1	5133.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #42	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	5194.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	5209.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	5141.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C)=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5142.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #46	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5137.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #47	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5194.0	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #48	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O2)C=C1	5142.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5130.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5120.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #50	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C)C=C3O[Si](C)(C)C)O2)C=C1	5163.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #6	C[Si](C)(C)OC1=CC(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)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5163.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C)C(O)=C5)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C4O)C=C3O2)C=C1	5192.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5205.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,4TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5350.0	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C1O	5844.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O	5817.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O	5792.5	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)C=C1O	5789.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5839.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5793.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	5837.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6042.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O[Si](C)(C)C(C)(C)C)C(O)C4O)C=C3O2)C=C1	5981.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)C(O[Si](C)(C)C(C)(C)C)C1O	6057.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC4=C(C(=O)CC(C5=CC=C(O)C=C5)O4)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)C(O)C2O)=CC(O)=C1O	5954.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5965.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	5961.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5959.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5891.8	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	5950.2	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C5)C(O)C(O)C4O)C=C3O2)C=C1	5954.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	5936.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	5960.0	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O)C=C3O[Si](C)(C)C(C)(C)C)O2)C=C1	5996.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O)C4O[Si](C)(C)C(C)(C)C)C=C3O2)C=C1	6015.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	6026.3	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	5935.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	6013.1	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2CC(=O)C3=C(O)C=C(OC4OC(COC(=O)C5=CC(O)=C(O)C(O)=C5)C(O)C(O[Si](C)(C)C(C)(C)C)C4O)C=C3O2)C=C1	6011.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(O)=C3C(=O)CC(C4=CC=C(O)C=C4)OC3=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	6028.6	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	5945.9	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC3=CC(O)=C4C(=O)CC(C5=CC=C(O)C=C5)OC4=C3)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	5933.4	Semi standard non polar	33892256
Prunin 6''-O-gallate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC2=C1C(=O)CC(C1=CC=C(O)C=C1)O2	6001.0	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 - Prunin 6''-O-gallate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxr-4974220000-d15238e10fcdcdcafdef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (1 TMS) - 70eV, Positive	splash10-0uk9-3944202000-a71f542b23e9b9549efc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS ("Prunin 6''-O-gallate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - Prunin 6''-O-gallate 10V, Positive-QTOF	splash10-00xr-0490240000-9ef547aa765bafe96e11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 20V, Positive-QTOF	splash10-05fr-0490000000-6af76c9d0ab0779903bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 40V, Positive-QTOF	splash10-0zmi-0930000000-078ffced83ab82694c53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 10V, Negative-QTOF	splash10-01bi-0961150000-e6071191139057480146	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 20V, Negative-QTOF	splash10-00xr-0960000000-14861b8f553b331338f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 40V, Negative-QTOF	splash10-0gi0-1960000000-060bc1933460158b00d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 10V, Negative-QTOF	splash10-000i-0000090000-6c605bf75351bc644f6a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 20V, Negative-QTOF	splash10-00kr-0000980000-32cd242bb1ab407224d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 40V, Negative-QTOF	splash10-014i-0900400000-3b063c20c9083d2d226b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 10V, Positive-QTOF	splash10-000i-0000090000-b795390c691ce04010ab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 20V, Positive-QTOF	splash10-014s-0400960000-05ec90c838335ee3b552	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 40V, Positive-QTOF	splash10-014i-0300900000-25ad40304c67ca58bfc6	2021-09-24	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

FDB016685

KNApSAcK ID

C00008210

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

74819365

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

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

Reactions

Prunin 6''-O-gallate → 3,4,5-trihydroxy-6-{4-[5-hydroxy-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-2-yl]phenoxy}oxane-2-carboxylic acid	details
Prunin 6''-O-gallate → 3,4,5-trihydroxy-6-{[2-(4-hydroxyphenyl)-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}oxane-2-carboxylic acid	details
Prunin 6''-O-gallate → 6-(2,3-dihydroxy-5-{[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]carbonyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Prunin 6''-O-gallate → 6-(2,6-dihydroxy-4-{[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]carbonyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Prunin 6''-O-gallate → {4-[5-hydroxy-4-oxo-7-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid	details
Prunin 6''-O-gallate → (2,6-dihydroxy-4-{[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxan-2-yl)methoxy]carbonyl}phenyl)oxidanesulfonic acid	details

Showing metabocard for Prunin 6''-O-gallate (HMDB0037582)

MOL for HMDB0037582 (Prunin 6''-O-gallate)

3D MOL for HMDB0037582 (Prunin 6''-O-gallate)

3D SDF for HMDB0037582 (Prunin 6''-O-gallate)

3D-SDF for HMDB0037582 (Prunin 6''-O-gallate)

PDB for HMDB0037582 (Prunin 6''-O-gallate)

3D PDB for HMDB0037582 (Prunin 6''-O-gallate)

SMILES for HMDB0037582 (Prunin 6''-O-gallate)

INCHI for HMDB0037582 (Prunin 6''-O-gallate)

Structure for HMDB0037582 (Prunin 6''-O-gallate)

3D Structure for HMDB0037582 (Prunin 6''-O-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions