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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:47:56 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039370

Secondary Accession Numbers

HMDB39370

Metabolite Identification

Common Name

3-O-Galloylhamamelitannin

Description

3-O-Galloylhamamelitannin belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. 3-O-Galloylhamamelitannin has been detected, but not quantified in, several different foods, such as green tea, nuts, black tea, herbs and spices, and teas (Camellia sinensis). This could make 3-O-galloylhamamelitannin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-O-Galloylhamamelitannin.

Structure

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


  Mrv0541 05061311042D          

 45 48  0  0  0  0            999 V2000
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    1.3197   -6.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6417    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 26  1  0  0  0  0
 45 22  1  0  0  0  0
 45 25  1  0  0  0  0
M  END

HMDB0039370
     RDKit          3D
3-O-Galloylhamamelitannin
 69 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061311042D          

 45 48  0  0  0  0            999 V2000
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    3.2962   -5.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -0.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -1.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 27  8  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  1  0  0  0  0
 28 12  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 23  2  0  0  0  0
 38 24  2  0  0  0  0
 39 25  2  0  0  0  0
 40 26  1  0  0  0  0
 41 27  1  0  0  0  0
 42  7  1  0  0  0  0
 42 23  1  0  0  0  0
 43  8  1  0  0  0  0
 43 24  1  0  0  0  0
 44 18  1  0  0  0  0
 44 26  1  0  0  0  0
 45 22  1  0  0  0  0
 45 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039370

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2

> <INCHI_KEY>
KCQFLGUEZXYOER-UHFFFAOYSA-N

> <FORMULA>
C27H24O18

> <MOLECULAR_WEIGHT>
636.4687

> <EXACT_MASS>
636.096263964

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.9832190661444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.685274076666666

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.114109855817661

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.6370083121133066

> <JCHEM_PKA_STRONGEST_BASIC>
-5.54890225030507

> <JCHEM_POLAR_SURFACE_AREA>
310.66

> <JCHEM_REFRACTIVITY>
143.4369

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039370
     RDKit          3D
3-O-Galloylhamamelitannin
 69 72  0  0  0  0  0  0  0  0999 V2000
    2.6908   -1.1947   -1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -0.0499   -2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    1.0458   -1.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.0991   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    0.3967   -2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -0.9632   -2.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -1.5367   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -2.1632   -0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.5022   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    0.0079    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -0.9864   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -1.9913    0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -2.6262    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -2.2667    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -3.6410    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -4.2763    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -5.2496    3.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025   -5.9051    4.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -5.5607    4.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -6.5324    5.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -4.9474    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -5.2961    4.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -3.9762    2.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    0.6161   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    1.8344   -1.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    3.0290   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    3.4421   -1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    4.0055    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    3.6909    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    4.5632    2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    4.2335    3.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    5.8116    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005    6.7588    3.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    6.1748    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    7.4245    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    5.2590    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    0.0391   -2.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365   -1.0844   -2.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316   -1.0842   -3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679   -2.2609   -3.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    0.1279   -3.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522    0.2368   -4.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    1.3025   -3.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    2.5050   -3.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.2497   -2.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    0.6777   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.1902   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.8520   -3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   -2.3450   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -2.3723    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -0.5574    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.1840   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.4559   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0174   -4.0323    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0081   -5.6554    3.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -7.0044    5.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -4.8507    3.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -3.5065    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.3001   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    2.7030    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    4.7935    3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    6.6630    3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922    7.7596    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    5.4963   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -2.0472   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982   -2.3468   -3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893   -0.5723   -4.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0231    2.5537   -3.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.1821   -2.5912 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
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 24  5  1  0
 36 28  1  0
 45 37  1  0
 23 15  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 16 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 29 60  1  0
 31 61  1  0
 33 62  1  0
 35 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.900 -13.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.463 -12.456   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.528   1.743   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.065   0.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.483  -1.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.307  -4.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.343  -8.236   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.637  -3.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.995 -12.295   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.558   0.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.163  -3.067   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.274 -14.948   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.837 -13.863   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.004   3.207   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.541   2.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.947  -1.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.772  -3.622   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.742 -15.109   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.510   3.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.092  -2.115   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.621 -10.888   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.082  -0.867   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.698  -3.543   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.421  -5.525   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.179 -16.194   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.306 -14.024   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.027   4.352   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.047   2.703   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.268   0.421   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.916  -4.652   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.116 -16.516   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.986   4.992   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.557  -1.639   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.153 -10.728   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.424  -1.187   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.554  -2.513   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.043  -5.049   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.698  -3.476   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.716  -9.643   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.113  -2.011   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.897  -6.990   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.378  -5.049   0.000  0.00  0.00           O+0
CONECT    1    9   12                                                       
CONECT    2    9   13                                                       
CONECT    3   10   14                                                       
CONECT    4   10   15                                                       
CONECT    5   11   16                                                       
CONECT    6   11   17                                                       
CONECT    7   18   42                                                       
CONECT    8   27   43                                                       
CONECT    9    1    2   23                                                  
CONECT   10    3    4   24                                                  
CONECT   11    5    6   25                                                  
CONECT   12    1   19   28                                                  
CONECT   13    2   19   29                                                  
CONECT   14    3   20   30                                                  
CONECT   15    4   20   31                                                  
CONECT   16    5   21   32                                                  
CONECT   17    6   21   33                                                  
CONECT   18    7   22   44                                                  
CONECT   19   12   13   34                                                  
CONECT   20   14   15   35                                                  
CONECT   21   16   17   36                                                  
CONECT   22   18   27   45                                                  
CONECT   23    9   37   42                                                  
CONECT   24   10   38   43                                                  
CONECT   25   11   39   45                                                  
CONECT   26   27   40   44                                                  
CONECT   27    8   22   26   41                                             
CONECT   28   12                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42    7   23                                                       
CONECT   43    8   24                                                       
CONECT   44   18   26                                                       
CONECT   45   22   25                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0039370
HETATM    1  O1  UNL     1       2.691  -1.195  -1.820  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.155  -0.050  -2.049  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.397   1.046  -1.815  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.101   1.099  -1.329  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.056   0.397  -2.117  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.183  -0.963  -2.187  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.564  -1.537  -1.152  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.237  -2.163  -0.219  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.442  -0.502  -0.555  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.924   0.008   0.621  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.855  -0.986  -0.389  1.00  0.00           C  
HETATM   12  O6  UNL     1      -2.826  -1.991   0.627  1.00  0.00           O  
HETATM   13  C7  UNL     1      -3.985  -2.626   1.059  1.00  0.00           C  
HETATM   14  O7  UNL     1      -5.059  -2.267   0.504  1.00  0.00           O  
HETATM   15  C8  UNL     1      -3.928  -3.641   2.095  1.00  0.00           C  
HETATM   16  C9  UNL     1      -5.047  -4.276   2.558  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.987  -5.250   3.551  1.00  0.00           C  
HETATM   18  O8  UNL     1      -6.103  -5.905   4.034  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.722  -5.561   4.068  1.00  0.00           C  
HETATM   20  O9  UNL     1      -3.645  -6.532   5.063  1.00  0.00           O  
HETATM   21  C12 UNL     1      -2.598  -4.947   3.629  1.00  0.00           C  
HETATM   22  O10 UNL     1      -1.378  -5.296   4.180  1.00  0.00           O  
HETATM   23  C13 UNL     1      -2.700  -3.976   2.631  1.00  0.00           C  
HETATM   24  C14 UNL     1      -1.346   0.616  -1.582  1.00  0.00           C  
HETATM   25  O11 UNL     1      -1.535   1.834  -1.163  1.00  0.00           O  
HETATM   26  C15 UNL     1      -1.847   3.029  -0.908  1.00  0.00           C  
HETATM   27  O12 UNL     1      -2.736   3.442  -1.812  1.00  0.00           O  
HETATM   28  C16 UNL     1      -1.478   4.006   0.096  1.00  0.00           C  
HETATM   29  C17 UNL     1      -0.563   3.691   1.063  1.00  0.00           C  
HETATM   30  C18 UNL     1      -0.206   4.563   2.050  1.00  0.00           C  
HETATM   31  O13 UNL     1       0.711   4.233   3.010  1.00  0.00           O  
HETATM   32  C19 UNL     1      -0.797   5.812   2.069  1.00  0.00           C  
HETATM   33  O14 UNL     1      -0.500   6.759   3.032  1.00  0.00           O  
HETATM   34  C20 UNL     1      -1.734   6.175   1.105  1.00  0.00           C  
HETATM   35  O15 UNL     1      -2.319   7.425   1.133  1.00  0.00           O  
HETATM   36  C21 UNL     1      -2.063   5.259   0.123  1.00  0.00           C  
HETATM   37  C22 UNL     1       4.532   0.039  -2.575  1.00  0.00           C  
HETATM   38  C23 UNL     1       5.236  -1.084  -2.848  1.00  0.00           C  
HETATM   39  C24 UNL     1       6.532  -1.084  -3.334  1.00  0.00           C  
HETATM   40  O16 UNL     1       7.168  -2.261  -3.583  1.00  0.00           O  
HETATM   41  C25 UNL     1       7.142   0.128  -3.550  1.00  0.00           C  
HETATM   42  O17 UNL     1       8.452   0.237  -4.037  1.00  0.00           O  
HETATM   43  C26 UNL     1       6.433   1.303  -3.274  1.00  0.00           C  
HETATM   44  O18 UNL     1       7.079   2.505  -3.503  1.00  0.00           O  
HETATM   45  C27 UNL     1       5.128   1.250  -2.787  1.00  0.00           C  
HETATM   46  H1  UNL     1       1.053   0.678  -0.287  1.00  0.00           H  
HETATM   47  H2  UNL     1       0.840   2.190  -1.175  1.00  0.00           H  
HETATM   48  H3  UNL     1       0.074   0.852  -3.153  1.00  0.00           H  
HETATM   49  H4  UNL     1      -1.168  -2.345  -1.662  1.00  0.00           H  
HETATM   50  H5  UNL     1      -0.238  -2.372   0.622  1.00  0.00           H  
HETATM   51  H6  UNL     1      -1.170  -0.557   1.417  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.573  -0.184  -0.186  1.00  0.00           H  
HETATM   53  H8  UNL     1      -3.191  -1.456  -1.359  1.00  0.00           H  
HETATM   54  H9  UNL     1      -6.017  -4.032   2.157  1.00  0.00           H  
HETATM   55  H10 UNL     1      -7.008  -5.655   3.638  1.00  0.00           H  
HETATM   56  H11 UNL     1      -4.470  -7.004   5.409  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.516  -4.851   3.872  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.790  -3.507   2.300  1.00  0.00           H  
HETATM   59  H14 UNL     1      -2.001   0.300  -2.482  1.00  0.00           H  
HETATM   60  H15 UNL     1      -0.071   2.703   1.072  1.00  0.00           H  
HETATM   61  H16 UNL     1       1.024   4.793   3.769  1.00  0.00           H  
HETATM   62  H17 UNL     1       0.135   6.663   3.789  1.00  0.00           H  
HETATM   63  H18 UNL     1      -2.992   7.760   0.485  1.00  0.00           H  
HETATM   64  H19 UNL     1      -2.773   5.496  -0.635  1.00  0.00           H  
HETATM   65  H20 UNL     1       4.774  -2.047  -2.686  1.00  0.00           H  
HETATM   66  H21 UNL     1       8.098  -2.347  -3.932  1.00  0.00           H  
HETATM   67  H22 UNL     1       8.989  -0.572  -4.243  1.00  0.00           H  
HETATM   68  H23 UNL     1       8.023   2.554  -3.855  1.00  0.00           H  
HETATM   69  H24 UNL     1       4.623   2.182  -2.591  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   46   47
CONECT    5    6   24   48
CONECT    6    7
CONECT    7    8    9   49
CONECT    8   50
CONECT    9   10   11   24
CONECT   10   51
CONECT   11   12   52   53
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   23
CONECT   16   17   54
CONECT   17   18   19   19
CONECT   18   55
CONECT   19   20   21
CONECT   20   56
CONECT   21   22   23   23
CONECT   22   57
CONECT   23   58
CONECT   24   25   59
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   36
CONECT   29   30   60
CONECT   30   31   32   32
CONECT   31   61
CONECT   32   33   34
CONECT   33   62
CONECT   34   35   36   36
CONECT   35   63
CONECT   36   64
CONECT   37   38   38   45
CONECT   38   39   65
CONECT   39   40   41   41
CONECT   40   66
CONECT   41   42   43
CONECT   42   67
CONECT   43   44   45   45
CONECT   44   68
CONECT   45   69
END

HMDB0039370
     RDKit          3D
3-O-Galloylhamamelitannin
 69 72  0  0  0  0  0  0  0  0999 V2000
    2.6908   -1.1947   -1.8204 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -0.0499   -2.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    1.0458   -1.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010    1.0991   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    0.3967   -2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835   -0.9632   -2.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -1.5367   -1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -2.1632   -0.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.5022   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    0.0079    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -0.9864   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8261   -1.9913    0.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -2.6262    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -2.2667    0.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -3.6410    2.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -4.2763    2.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869   -5.2496    3.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025   -5.9051    4.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7223   -5.5607    4.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -6.5324    5.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976   -4.9474    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -5.2961    4.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -3.9762    2.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461    0.6161   -1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355    1.8344   -1.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    3.0290   -0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    3.4421   -1.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4776    4.0055    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626    3.6909    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    4.5632    2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    4.2335    3.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    5.8116    2.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005    6.7588    3.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    6.1748    1.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191    7.4245    1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0631    5.2590    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    0.0391   -2.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365   -1.0844   -2.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316   -1.0842   -3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679   -2.2609   -3.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    0.1279   -3.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522    0.2368   -4.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    1.3025   -3.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0790    2.5050   -3.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.2497   -2.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    0.6777   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    2.1902   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.8520   -3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676   -2.3450   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -2.3723    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -0.5574    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.1840   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -1.4559   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0174   -4.0323    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0081   -5.6554    3.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -7.0044    5.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -4.8507    3.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899   -3.5065    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.3001   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712    2.7030    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    4.7935    3.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350    6.6630    3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9922    7.7596    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7731    5.4963   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741   -2.0472   -2.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0982   -2.3468   -3.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893   -0.5723   -4.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0231    2.5537   -3.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.1821   -2.5912 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
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 24  5  1  0
 36 28  1  0
 45 37  1  0
 23 15  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
  8 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 16 54  1  0
 18 55  1  0
 20 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 29 60  1  0
 31 61  1  0
 33 62  1  0
 35 63  1  0
 36 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',3,5-Tri-O-galloylhamamelofuranose	HMDB
[4,5-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₄O₁₈

Average Molecular Weight

636.4687

Monoisotopic Molecular Weight

636.096263964

IUPAC Name

[4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

86588-94-5

SMILES

OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2

InChI Key

KCQFLGUEZXYOER-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pentose monosaccharide
Benzenetriol
Tricarboxylic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039370)
Cytoplasm (HMDB: HMDB0039370)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039370)

Source

Exogenous

Food

Food (HMDB: HMDB0039370)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0039370)

Not Available

Nutrient (HMDB: HMDB0039370)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	209 - 210 °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	0.4 g/L	ALOGPS
logP	1.7	ALOGPS
logP	1.69	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.64	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	310.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	143.44 m³·mol⁻¹	ChemAxon
Polarizability	58.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	239.117	31661259
DarkChem	[M-H]-	228.22	31661259
DeepCCS	[M+H]+	237.916	30932474
DeepCCS	[M-H]-	236.091	30932474
DeepCCS	[M-2H]-	269.333	30932474
DeepCCS	[M+Na]+	243.521	30932474
AllCCS	[M+H]+	230.0	32859911
AllCCS	[M+H-H2O]+	229.0	32859911
AllCCS	[M+NH4]+	230.8	32859911
AllCCS	[M+Na]+	231.1	32859911
AllCCS	[M-H]-	225.7	32859911
AllCCS	[M+Na-2H]-	227.2	32859911
AllCCS	[M+HCOO]-	229.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-O-Galloylhamamelitannin	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	8106.0	Standard polar	33892256
3-O-Galloylhamamelitannin	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	4905.8	Standard non polar	33892256
3-O-Galloylhamamelitannin	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	5833.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-O-Galloylhamamelitannin,1TMS,isomer #1	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	5852.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5834.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5817.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5835.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5817.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TMS,isomer #6	C[Si](C)(C)OC1(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5914.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5833.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5817.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5721.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5626.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5651.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5625.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5696.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5635.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5760.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5626.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5569.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5630.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5566.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5700.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)=CC(O)=C1O	5786.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5651.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5630.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5693.4	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5638.4	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)C=C1O	5759.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5625.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5566.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5785.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5760.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5722.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5696.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5635.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5700.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #5	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C	5792.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5721.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5701.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5785.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5648.4	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5603.4	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5462.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5488.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5460.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O[Si](C)(C)C)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)=CC(O)=C1O	5607.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5527.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5488.4	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5570.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5514.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O[Si](C)(C)C)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)C=C1O	5572.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5483.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5523.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5460.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5603.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5573.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5567.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5511.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5584.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5539.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5588.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5539.4	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5631.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5484.4	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5573.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5512.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5462.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5458.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5400.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5512.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5462.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5404.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5318.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5474.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5527.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5423.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5519.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5465.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5516.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5466.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5473.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5422.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5524.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5539.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #49	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5495.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5483.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)=CC(O)=C1O	5544.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #51	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5492.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5405.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5318.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5474.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5423.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5322.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #57	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5280.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5475.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5426.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5566.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5588.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)=CC(O)=C1O	5544.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5636.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5577.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5519.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5465.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5517.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5466.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #68	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5475.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #69	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5426.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5512.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #70	C[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5524.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5539.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #72	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5492.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5473.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #74	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5422.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5631.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #76	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5573.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #77	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5524.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5573.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5484.4	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	6112.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6037.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6024.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6038.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6023.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6116.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6037.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6024.5	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6194.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6068.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	6093.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	6068.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6133.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6065.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6170.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6068.6	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6046.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6072.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	6042.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6177.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6208.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	6093.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	6072.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6130.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6067.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)C=C1O	6169.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	6068.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	6042.8	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6205.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6170.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O[Si](C)(C)C(C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6196.2	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6133.7	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6064.9	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)OC(O[Si](C)(C)C(C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6176.1	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	6255.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6194.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6177.3	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C(C)(C)C)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6206.0	Semi standard non polar	33892256
3-O-Galloylhamamelitannin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6091.8	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 - 3-O-Galloylhamamelitannin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0820910000-753154210454490ee859	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-O-Galloylhamamelitannin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 10V, Positive-QTOF	splash10-014r-0523907000-90a7232d6feef44519d7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 20V, Positive-QTOF	splash10-0gba-0830903000-d5557576d464747a15ef	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 40V, Positive-QTOF	splash10-0udi-0931200000-58a0aa4bdde21f53e825	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 10V, Negative-QTOF	splash10-0gbi-0900405000-83a4c150c46a881d4f8b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 20V, Negative-QTOF	splash10-014i-0910201000-6fd6b436832e4c9ffade	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 40V, Negative-QTOF	splash10-014i-0900000000-0eeff253c011305c125f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 10V, Negative-QTOF	splash10-000i-0000409000-a15e55bfb7946859ba45	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 20V, Negative-QTOF	splash10-016r-0902603000-3db7ce3fe3c9947e7d08	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 40V, Negative-QTOF	splash10-004i-0900151000-e42bcf4495813ec75ce8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 10V, Positive-QTOF	splash10-014r-0200609000-ff4dc891379fce931da9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 20V, Positive-QTOF	splash10-0gbi-0923656000-a426ec7fe344f33162f7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-Galloylhamamelitannin 40V, Positive-QTOF	splash10-0uxr-0920531000-07fac9c249e5a3114f8b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018929

KNApSAcK ID

C00058235

Chemspider ID

23134473

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13270020

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-O-Galloylhamamelitannin (HMDB0039370)

MOL for HMDB0039370 (3-O-Galloylhamamelitannin)

3D MOL for HMDB0039370 (3-O-Galloylhamamelitannin)

3D SDF for HMDB0039370 (3-O-Galloylhamamelitannin)

3D-SDF for HMDB0039370 (3-O-Galloylhamamelitannin)

PDB for HMDB0039370 (3-O-Galloylhamamelitannin)

3D PDB for HMDB0039370 (3-O-Galloylhamamelitannin)

SMILES for HMDB0039370 (3-O-Galloylhamamelitannin)

INCHI for HMDB0039370 (3-O-Galloylhamamelitannin)

Structure for HMDB0039370 (3-O-Galloylhamamelitannin)

3D Structure for HMDB0039370 (3-O-Galloylhamamelitannin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra