Hmdb loader

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

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:50:01 UTC
Update Date2022-03-07 02:55:24 UTC
HMDB IDHMDB0037582
Secondary Accession Numbers
  • HMDB37582
Metabolite Identification
Common NamePrunin 6''-O-gallate
DescriptionPrunin 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
Data?1563863055
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  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
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    1.7856    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    5.3594   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 41 42  1  0  0  0  0
M  END
Download

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

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
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M  END
Download

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


  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
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    3.2157    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
 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

$$$$
Download

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

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
Download

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

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
Download

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

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

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Prunin 6''-O-gallic acidGenerator
6''-O-GalloylpruninHMDB
(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 acidGenerator
Prunin 6''-gallic acidGenerator
Chemical FormulaC28H26O14
Average Molecular Weight586.4976
Monoisotopic Molecular Weight586.13225554
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 Number54835-98-2
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 KeyUNTKZTADYPALEE-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid-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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point203 - 206 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.38 g/LALOGPS
logP1.66ALOGPS
logP2.15ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)8.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area232.9 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity139.2 m³·mol⁻¹ChemAxon
Polarizability55.93 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+231.42531661259
DarkChem[M-H]-221.43431661259
DeepCCS[M+H]+224.42930932474
DeepCCS[M-H]-222.54630932474
DeepCCS[M-2H]-255.78430932474
DeepCCS[M+Na]+230.16930932474
AllCCS[M+H]+229.532859911
AllCCS[M+H-H2O]+228.132859911
AllCCS[M+NH4]+230.632859911
AllCCS[M+Na]+231.032859911
AllCCS[M-H]-223.732859911
AllCCS[M+Na-2H]-225.532859911
AllCCS[M+HCOO]-227.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.21 minutes32390414
Predicted by Siyang on May 30, 202211.5823 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.83 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid91.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2143.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid175.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid135.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid153.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid102.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid565.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid492.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)421.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid764.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid457.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1495.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid308.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate343.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA321.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water291.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Prunin 6''-O-gallateOC1C(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)C1O6302.1Standard polar33892256
Prunin 6''-O-gallateOC1C(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)C1O5033.5Standard non polar33892256
Prunin 6''-O-gallateOC1C(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)C1O5640.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Prunin 6''-O-gallate,1TMS,isomer #1C[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)C1O5564.7Semi standard non polar33892256
Prunin 6''-O-gallate,1TMS,isomer #2C[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)C1O5541.6Semi standard non polar33892256
Prunin 6''-O-gallate,1TMS,isomer #3C[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)=C1O5544.2Semi standard non polar33892256
Prunin 6''-O-gallate,1TMS,isomer #4C[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=C1O5523.6Semi standard non polar33892256
Prunin 6''-O-gallate,1TMS,isomer #5C[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=C15600.5Semi standard non polar33892256
Prunin 6''-O-gallate,1TMS,isomer #6C[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)O25534.2Semi standard non polar33892256
Prunin 6''-O-gallate,1TMS,isomer #7C[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)C1O5558.1Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #1C[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)C5538.4Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #10C[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=C15498.6Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #11C[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)C1O5549.2Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #12C[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)=C1O5483.2Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #13C[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=C15483.3Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #14C[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)=C1O5459.4Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #15C[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)=C1O5463.4Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #16C[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)C5383.8Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #17C[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)O25458.2Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #18C[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=C15447.6Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #19C[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=C1O5422.5Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #2C[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)=C1O5442.4Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #20C[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=C15538.7Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #21C[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=C15521.9Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #22C[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)O25527.3Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #3C[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=C1O5431.6Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #4C[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)O25524.8Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #5C[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=C15514.3Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #6C[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)C5515.3Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #7C[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)=C1O5444.8Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #8C[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=C1O5429.2Semi standard non polar33892256
Prunin 6''-O-gallate,2TMS,isomer #9C[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)O25512.8Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #1C[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)=C1O5321.8Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #10C[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)C5220.2Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #11C[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)O25289.3Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #12C[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=C15299.4Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #13C[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=C1O5298.3Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #14C[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)O25448.1Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #15C[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=C15393.3Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #16C[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=C15405.3Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #17C[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)=C1O5345.5Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #18C[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=C15303.4Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #19C[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)=C1O5350.9Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #2C[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=C1O5308.6Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #20C[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)=C1O5309.8Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #21C[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)C5247.3Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #22C[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)O25308.9Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #23C[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=C15296.1Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #24C[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=C1O5326.4Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #25C[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)O25471.7Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #26C[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=C15404.2Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #27C[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=C15419.5Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #28C[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=C15344.7Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #29C[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)=C1O5359.2Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #3C[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)O25452.7Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #30C[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)=C1O5355.1Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #31C[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)C5277.5Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #32C[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=C15327.8Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #33C[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=C15263.3Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #34C[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=C15328.9Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #35C[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)=C1O5317.6Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #36C[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)C5251.8Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #37C[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)C5253.0Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #38C[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)O25321.2Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #39C[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=C15306.3Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #4C[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=C15407.4Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #40C[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=C15302.6Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #41C[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=C15433.9Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #5C[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)C5468.1Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #6C[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)=C1O5316.5Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #7C[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=C15275.1Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #8C[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)=C1O5318.0Semi standard non polar33892256
Prunin 6''-O-gallate,3TMS,isomer #9C[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)=C1O5273.4Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #1C[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)=C1O5177.0Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #10C[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=C15284.9Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #11C[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=C15313.6Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #12C[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=C15123.2Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #13C[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)=C1O5200.0Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #14C[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)=C1O5137.5Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #15C[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)C5092.6Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #16C[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=C15160.6Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #17C[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=C15132.3Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #18C[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=C15190.3Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #19C[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)=C1O5173.3Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #2C[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=C15171.6Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #20C[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)C5126.1Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #21C[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)C5089.6Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #22C[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)O25171.2Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #23C[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=C15156.4Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #24C[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=C15195.0Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #25C[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=C15303.0Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #26C[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=C15169.2Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #27C[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)=C1O5219.4Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #28C[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)=C1O5188.2Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #29C[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)C5126.2Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #3C[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)=C1O5217.6Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #30C[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=C15178.1Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #31C[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=C15139.4Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #32C[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=C15205.1Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #33C[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)=C1O5189.9Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #34C[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)C5149.5Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #35C[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)C5119.8Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #36C[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)O25193.0Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #37C[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=C15165.7Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #38C[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=C15208.6Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #39C[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=C15324.2Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #4C[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)=C1O5163.1Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #40C[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=C15194.9Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #41C[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=C15133.4Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #42C[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=C15194.1Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #43C[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)=C1O5209.3Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #44C[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)C5141.5Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #45C[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)C5142.5Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #46C[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=C15137.1Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #47C[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=C15194.0Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #48C[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=C15142.1Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #49C[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)C5130.4Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #5C[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)C5120.6Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #50C[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=C15163.6Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #6C[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)O25163.5Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #7C[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=C15192.5Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #8C[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=C1O5205.1Semi standard non polar33892256
Prunin 6''-O-gallate,4TMS,isomer #9C[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)O25350.0Semi standard non polar33892256
Prunin 6''-O-gallate,1TBDMS,isomer #1CC(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)C1O5844.6Semi standard non polar33892256
Prunin 6''-O-gallate,1TBDMS,isomer #2CC(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)C1O5817.4Semi standard non polar33892256
Prunin 6''-O-gallate,1TBDMS,isomer #3CC(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)=C1O5792.5Semi standard non polar33892256
Prunin 6''-O-gallate,1TBDMS,isomer #4CC(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=C1O5789.9Semi standard non polar33892256
Prunin 6''-O-gallate,1TBDMS,isomer #5CC(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=C15839.8Semi standard non polar33892256
Prunin 6''-O-gallate,1TBDMS,isomer #6CC(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)O25793.6Semi standard non polar33892256
Prunin 6''-O-gallate,1TBDMS,isomer #7CC(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)C1O5837.9Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #1CC(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)C6042.3Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #10CC(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=C15981.8Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #11CC(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)C1O6057.4Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #12CC(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)=C1O5954.6Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #13CC(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=C15965.8Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #14CC(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)=C1O5961.9Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #15CC(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)=C1O5959.2Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #16CC(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)C5891.8Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #17CC(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)O25950.2Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #18CC(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=C15954.3Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #19CC(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=C1O5936.1Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #2CC(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)=C1O5960.0Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #20CC(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=C15996.3Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #21CC(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=C16015.3Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #22CC(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)O26026.3Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #3CC(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=C1O5935.1Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #4CC(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)O26013.1Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #5CC(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=C16011.4Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #6CC(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)C6028.6Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #7CC(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)=C1O5945.9Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #8CC(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=C1O5933.4Semi standard non polar33892256
Prunin 6''-O-gallate,2TBDMS,isomer #9CC(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)O26001.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxr-4974220000-d15238e10fcdcdcafdef2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (1 TMS) - 70eV, Positivesplash10-0uk9-3944202000-a71f542b23e9b9549efc2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS ("Prunin 6''-O-gallate,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prunin 6''-O-gallate GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 10V, Positive-QTOFsplash10-00xr-0490240000-9ef547aa765bafe96e112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 20V, Positive-QTOFsplash10-05fr-0490000000-6af76c9d0ab0779903bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 40V, Positive-QTOFsplash10-0zmi-0930000000-078ffced83ab82694c532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 10V, Negative-QTOFsplash10-01bi-0961150000-e60711911390574801462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 20V, Negative-QTOFsplash10-00xr-0960000000-14861b8f553b331338f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 40V, Negative-QTOFsplash10-0gi0-1960000000-060bc1933460158b00d42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 10V, Negative-QTOFsplash10-000i-0000090000-6c605bf75351bc644f6a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 20V, Negative-QTOFsplash10-00kr-0000980000-32cd242bb1ab407224d12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 40V, Negative-QTOFsplash10-014i-0900400000-3b063c20c9083d2d226b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 10V, Positive-QTOFsplash10-000i-0000090000-b795390c691ce04010ab2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 20V, Positive-QTOFsplash10-014s-0400960000-05ec90c838335ee3b5522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prunin 6''-O-gallate 40V, Positive-QTOFsplash10-014i-0300900000-25ad40304c67ca58bfc62021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016685
KNApSAcK IDC00008210
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74819365
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). 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 aciddetails
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 aciddetails
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 aciddetails
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 aciddetails
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 aciddetails
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 aciddetails