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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:47:48 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039368

Secondary Accession Numbers

HMDB39368

Metabolite Identification

Common Name

1,2',5-Tri-O-galloylhamamelofuranose

Description

1,2',5-Tri-O-galloylhamamelofuranose 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. 1,2',5-Tri-O-galloylhamamelofuranose has been detected, but not quantified in, nuts. This could make 1,2',5-tri-O-galloylhamamelofuranose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1,2',5-Tri-O-galloylhamamelofuranose.

Structure

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


  Mrv0541 05061311032D          

 45 48  0  0  0  0            999 V2000
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 44 26  1  0  0  0  0
 45 25  1  0  0  0  0
 45 26  1  0  0  0  0
M  END

HMDB0039368
     RDKit          3D
1,2',5-Tri-O-galloylhamamelofuranose
 69 72  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061311032D          

 45 48  0  0  0  0            999 V2000
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    2.8810   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   -0.4647   -4.0640    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
   -0.0231   -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
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 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
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 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
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 27  8  1  0  0  0  0
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 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 22  1  0  0  0  0
 38 23  2  0  0  0  0
 39 24  2  0  0  0  0
 40 25  2  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 25  1  0  0  0  0
 45 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039368

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(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(38)42-7-18-22(37)27(41,8-43-24(39)10-3-14(30)20(35)15(31)4-10)26(44-18)45-25(40)11-5-16(32)21(36)17(33)6-11/h1-6,18,22,26,28-37,41H,7-8H2

> <INCHI_KEY>
LSTGMXWAKWGYPI-UHFFFAOYSA-N

> <FORMULA>
C27H24O18

> <MOLECULAR_WEIGHT>
636.4687

> <EXACT_MASS>
636.096263964

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.667700159118375

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.685274076666666

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.107313300049084

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.629918913616097

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548902249114346

> <JCHEM_POLAR_SURFACE_AREA>
310.66

> <JCHEM_REFRACTIVITY>
143.4369

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039368
     RDKit          3D
1,2',5-Tri-O-galloylhamamelofuranose
 69 72  0  0  0  0  0  0  0  0999 V2000
    3.8621   -0.7144   -2.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -0.9919   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -1.4968   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -1.7434   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.4834   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.5093    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.7267    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    1.8753    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540    2.8594    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    2.6829    2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    4.0552    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    5.0036    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    6.1560    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    7.1166    2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    6.3597   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888    7.5001   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    5.4204   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    5.6208   -2.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    4.2804   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.4581    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -1.5228    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783   -0.0712    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -1.0860    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.8617   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -1.6859   -1.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931   -2.9075   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -3.7113   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900   -4.6935   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1545   -5.5064   -1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1912   -4.8886    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321   -5.8764    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390   -4.0922    1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271   -4.2741    2.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -3.1198    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -0.7416   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    0.2516   -1.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673   -0.7835   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -1.0968    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377   -0.9036    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977   -1.2074    1.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4574   -0.3990   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7876   -0.2073   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -0.0697   -1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834    0.4411   -2.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -0.2722   -1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -2.1877    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -2.5010   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.0662   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    0.7339    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    4.8761    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    6.9446    3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    8.2187   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    4.9484   -3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    3.5248   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -2.0895    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.2416    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    0.8566    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -3.5579   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -5.3866   -2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451   -6.4476   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101   -4.9822    2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -2.4669    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.7438   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    0.0407   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -1.4969    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -1.5784    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -0.4255    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685    0.5872   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863   -0.0350   -2.9565 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 20 35  1  0
 35 36  1  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
 35  5  1  0
 45 37  1  0
 19 11  1  0
 34 26  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 34 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      -3.797  -6.634   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.972  -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      -2.652  -5.604   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      -5.261  -6.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.437  -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      -5.582  -4.652   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      -1.188  -6.080   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      -6.406  -7.189   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.757  -2.115   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      -7.046  -4.176   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.378  -5.049   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.153 -10.728   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.424  -1.187   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.867  -7.586   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      -0.043  -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   37                                                  
CONECT   23    9   38   42                                                  
CONECT   24   10   39   43                                                  
CONECT   25   11   40   45                                                  
CONECT   26   27   44   45                                                  
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   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   27                                                            
CONECT   42    7   23                                                       
CONECT   43    8   24                                                       
CONECT   44   18   26                                                       
CONECT   45   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0039368
HETATM    1  O1  UNL     1       3.862  -0.714  -2.383  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.356  -0.992  -1.267  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.543  -1.497  -0.281  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.170  -1.743  -0.390  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.427  -0.483  -0.683  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.539   0.509   0.236  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.370   0.727   0.900  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.259   1.875   0.365  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.754   2.859   1.196  1.00  0.00           C  
HETATM   10  O5  UNL     1      -0.617   2.683   2.434  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.407   4.055   0.723  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.881   5.004   1.597  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.509   6.156   1.163  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.990   7.117   2.044  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.665   6.360  -0.195  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.289   7.500  -0.681  1.00  0.00           O  
HETATM   17  C10 UNL     1      -2.196   5.420  -1.094  1.00  0.00           C  
HETATM   18  O8  UNL     1      -2.350   5.621  -2.453  1.00  0.00           O  
HETATM   19  C11 UNL     1      -1.574   4.280  -0.637  1.00  0.00           C  
HETATM   20  C12 UNL     1      -0.556  -0.458   0.520  1.00  0.00           C  
HETATM   21  O9  UNL     1      -0.234  -1.523   1.380  1.00  0.00           O  
HETATM   22  C13 UNL     1      -1.978  -0.071   0.757  1.00  0.00           C  
HETATM   23  O10 UNL     1      -2.862  -1.086   0.621  1.00  0.00           O  
HETATM   24  C14 UNL     1      -3.296  -1.862  -0.382  1.00  0.00           C  
HETATM   25  O11 UNL     1      -2.849  -1.686  -1.522  1.00  0.00           O  
HETATM   26  C15 UNL     1      -4.293  -2.908  -0.123  1.00  0.00           C  
HETATM   27  C16 UNL     1      -4.748  -3.711  -1.148  1.00  0.00           C  
HETATM   28  C17 UNL     1      -5.690  -4.693  -0.881  1.00  0.00           C  
HETATM   29  O12 UNL     1      -6.154  -5.506  -1.899  1.00  0.00           O  
HETATM   30  C18 UNL     1      -6.191  -4.889   0.407  1.00  0.00           C  
HETATM   31  O13 UNL     1      -7.132  -5.876   0.649  1.00  0.00           O  
HETATM   32  C19 UNL     1      -5.739  -4.092   1.415  1.00  0.00           C  
HETATM   33  O14 UNL     1      -6.227  -4.274   2.697  1.00  0.00           O  
HETATM   34  C20 UNL     1      -4.804  -3.120   1.142  1.00  0.00           C  
HETATM   35  C21 UNL     1      -0.089  -0.742  -0.840  1.00  0.00           C  
HETATM   36  O15 UNL     1      -0.572   0.252  -1.723  1.00  0.00           O  
HETATM   37  C22 UNL     1       5.767  -0.784  -1.016  1.00  0.00           C  
HETATM   38  C23 UNL     1       6.290  -1.097   0.221  1.00  0.00           C  
HETATM   39  C24 UNL     1       7.638  -0.904   0.476  1.00  0.00           C  
HETATM   40  O16 UNL     1       8.198  -1.207   1.709  1.00  0.00           O  
HETATM   41  C25 UNL     1       8.457  -0.399  -0.504  1.00  0.00           C  
HETATM   42  O17 UNL     1       9.788  -0.207  -0.255  1.00  0.00           O  
HETATM   43  C26 UNL     1       7.965  -0.070  -1.770  1.00  0.00           C  
HETATM   44  O18 UNL     1       8.783   0.441  -2.770  1.00  0.00           O  
HETATM   45  C27 UNL     1       6.622  -0.272  -1.995  1.00  0.00           C  
HETATM   46  H1  UNL     1       1.839  -2.188   0.582  1.00  0.00           H  
HETATM   47  H2  UNL     1       1.951  -2.501  -1.181  1.00  0.00           H  
HETATM   48  H3  UNL     1       1.771  -0.066  -1.664  1.00  0.00           H  
HETATM   49  H4  UNL     1       0.405   0.734   1.988  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.776   4.876   2.668  1.00  0.00           H  
HETATM   51  H6  UNL     1      -2.864   6.945   3.029  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.651   8.219  -0.094  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.015   4.948  -3.102  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.195   3.525  -1.312  1.00  0.00           H  
HETATM   55  H10 UNL     1      -1.057  -2.089   1.446  1.00  0.00           H  
HETATM   56  H11 UNL     1      -2.010   0.242   1.859  1.00  0.00           H  
HETATM   57  H12 UNL     1      -2.248   0.857   0.164  1.00  0.00           H  
HETATM   58  H13 UNL     1      -4.353  -3.558  -2.164  1.00  0.00           H  
HETATM   59  H14 UNL     1      -5.808  -5.387  -2.843  1.00  0.00           H  
HETATM   60  H15 UNL     1      -7.445  -6.448  -0.119  1.00  0.00           H  
HETATM   61  H16 UNL     1      -6.910  -4.982   2.904  1.00  0.00           H  
HETATM   62  H17 UNL     1      -4.424  -2.467   1.931  1.00  0.00           H  
HETATM   63  H18 UNL     1      -0.241  -1.744  -1.247  1.00  0.00           H  
HETATM   64  H19 UNL     1      -0.261   0.041  -2.626  1.00  0.00           H  
HETATM   65  H20 UNL     1       5.696  -1.497   1.032  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.586  -1.578   2.424  1.00  0.00           H  
HETATM   67  H22 UNL     1      10.185  -0.426   0.627  1.00  0.00           H  
HETATM   68  H23 UNL     1       9.769   0.587  -2.598  1.00  0.00           H  
HETATM   69  H24 UNL     1       6.186  -0.035  -2.957  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   46   47
CONECT    5    6   35   48
CONECT    6    7
CONECT    7    8   20   49
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   50
CONECT   13   14   15   15
CONECT   14   51
CONECT   15   16   17
CONECT   16   52
CONECT   17   18   19   19
CONECT   18   53
CONECT   19   54
CONECT   20   21   22   35
CONECT   21   55
CONECT   22   23   56   57
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   27   34
CONECT   27   28   58
CONECT   28   29   30   30
CONECT   29   59
CONECT   30   31   32
CONECT   31   60
CONECT   32   33   34   34
CONECT   33   61
CONECT   34   62
CONECT   35   36   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

HMDB0039368
     RDKit          3D
1,2',5-Tri-O-galloylhamamelofuranose
 69 72  0  0  0  0  0  0  0  0999 V2000
    3.8621   -0.7144   -2.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -0.9919   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -1.4968   -0.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -1.7434   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.4834   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.5093    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.7267    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    1.8753    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540    2.8594    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    2.6829    2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    4.0552    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809    5.0036    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    6.1560    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    7.1166    2.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    6.3597   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888    7.5001   -0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    5.4204   -1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3503    5.6208   -2.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738    4.2804   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -0.4581    0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -1.5228    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783   -0.0712    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -1.0860    0.6212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -1.8617   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -1.6859   -1.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2931   -2.9075   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7478   -3.7113   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6900   -4.6935   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1545   -5.5064   -1.8993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1912   -4.8886    0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321   -5.8764    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390   -4.0922    1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2271   -4.2741    2.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8038   -3.1198    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890   -0.7416   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    0.2516   -1.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673   -0.7835   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -1.0968    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377   -0.9036    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1977   -1.2074    1.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4574   -0.3990   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7876   -0.2073   -0.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9650   -0.0697   -1.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834    0.4411   -2.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6219   -0.2722   -1.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389   -2.1877    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -2.5010   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -0.0662   -1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047    0.7339    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    4.8761    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641    6.9446    3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    8.2187   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    4.9484   -3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    3.5248   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -2.0895    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101    0.2416    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484    0.8566    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3528   -3.5579   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076   -5.3866   -2.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451   -6.4476   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9101   -4.9822    2.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -2.4669    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.7438   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606    0.0407   -2.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -1.4969    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863   -1.5784    2.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -0.4255    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7685    0.5872   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863   -0.0350   -2.9565 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
  7 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 20 35  1  0
 35 36  1  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
 35  5  1  0
 45 37  1  0
 19 11  1  0
 34 26  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 27 58  1  0
 29 59  1  0
 31 60  1  0
 33 61  1  0
 34 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
[3,4-Dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₂₇H₂₄O₁₈

Average Molecular Weight

636.4687

Monoisotopic Molecular Weight

636.096263964

IUPAC Name

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

Traditional Name

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

CAS Registry Number

90275-99-3

SMILES

OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(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(38)42-7-18-22(37)27(41,8-43-24(39)10-3-14(30)20(35)15(31)4-10)26(44-18)45-25(40)11-5-16(32)21(36)17(33)6-11/h1-6,18,22,26,28-37,41H,7-8H2

InChI Key

LSTGMXWAKWGYPI-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
Pentose monosaccharide
Benzoate ester
Benzenetriol
Tricarboxylic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
1,2-diol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039368)
Cytoplasm (HMDB: HMDB0039368)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039368)

Source

Exogenous

Food

Food (HMDB: HMDB0039368)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0039368)

Not Available

Nutrient (HMDB: HMDB0039368)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 °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	1.71	ALOGPS
logP	1.69	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.63	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	58.67 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]+	240.547	31661259
DarkChem	[M-H]-	231.699	31661259
DeepCCS	[M+H]+	239.553	30932474
DeepCCS	[M-H]-	237.728	30932474
DeepCCS	[M-2H]-	270.97	30932474
DeepCCS	[M+Na]+	245.158	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
1,2',5-Tri-O-galloylhamamelofuranose	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	8247.5	Standard polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	4944.0	Standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose	OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	5825.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2',5-Tri-O-galloylhamamelofuranose,1TMS,isomer #1	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	5923.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5852.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5832.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5853.5	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5833.4	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TMS,isomer #6	C[Si](C)(C)OC1(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	5928.5	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5852.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5832.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5761.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	5775.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5646.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5624.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5689.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5641.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5627.4	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5558.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2O)C=C1O	5753.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5624.4	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)C=C1O	5560.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5735.4	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)=CC(O)=C1O	5776.4	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5649.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5627.5	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5693.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5644.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)C=C1O	5754.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5625.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5558.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5775.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5754.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5761.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5689.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5641.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	5735.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #5	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(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	5825.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5761.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5735.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5649.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5625.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5542.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #10	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	5593.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5499.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5452.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)=CC(O)=C1O	5620.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5542.5	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5503.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5587.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5537.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)C=C1O	5593.5	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5498.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5498.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5452.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5616.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5593.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5582.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5534.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5497.4	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5451.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	5569.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5435.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5373.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	5617.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5492.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5451.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	5530.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5369.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5279.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5447.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5407.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	5565.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	5530.5	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	5615.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5538.5	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	5563.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5487.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5448.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5487.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	5448.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5449.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5407.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5518.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)=CC(O)=C1O	5534.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5373.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	5498.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5283.4	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5452.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5411.4	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #53	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C)C2O)C=C1O	5486.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5279.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #55	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)C=C1O	5288.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	5530.5	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #57	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(O[Si](C)(C)C)C2O)C=C1O	5486.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5449.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5408.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5582.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5569.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)O[Si](C)(C)C)=CC(O)=C1O	5534.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5617.5	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5566.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5496.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5451.5	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5492.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5450.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #68	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5451.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #69	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5410.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5533.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #70	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5519.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	5529.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #72	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	5485.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5447.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #74	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5407.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	5613.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #76	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	5562.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #77	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5517.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5503.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,3TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)C=C1O	5452.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	6142.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6063.4	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6045.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6065.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6046.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	6130.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6064.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6045.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6186.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	6191.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)=CC(O)=C1O	6091.5	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	6059.7	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6137.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6071.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6064.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6034.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	6163.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	6059.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C=C1O	6035.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C=C1O	6146.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6193.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6094.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	6064.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6137.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6074.9	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C2(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[Si](C)(C)C(C)(C)C)C=C1O	6162.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6061.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6033.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6191.1	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,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(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	6163.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6188.3	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6137.8	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6071.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)C2(O)COC(=O)C2=CC(O)=C(O)C(O)=C2)C=C1O	6145.4	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(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	6261.6	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6186.4	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)C=C1O	6146.2	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6094.0	Semi standard non polar	33892256
1,2',5-Tri-O-galloylhamamelofuranose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	6061.3	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 - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0410900000-89f397f50b329afad170	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 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 - 1,2',5-Tri-O-galloylhamamelofuranose 10V, Positive-QTOF	splash10-014i-0540906000-e206fe841f9d4677917b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 20V, Positive-QTOF	splash10-0uxs-0840902000-76f810a45bf14a8b4fd8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 40V, Positive-QTOF	splash10-0udj-0960000000-43e7c8522287c8b47a74	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 10V, Negative-QTOF	splash10-0gbi-0910304000-db6222017c8e326cd26a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 20V, Negative-QTOF	splash10-014i-0910201000-d92e221bb8de25f80f25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 40V, Negative-QTOF	splash10-014i-0910000000-34ae9ee98b44b4e943b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 10V, Positive-QTOF	splash10-0gbi-0400409000-4ba65e440b257e07ae66	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 20V, Positive-QTOF	splash10-0fs9-0720943000-537fc58106a0e83c845d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 40V, Positive-QTOF	splash10-0udi-4930330000-2505cb43e087bd90e819	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 10V, Negative-QTOF	splash10-001i-0101903000-bd49d61263fcd47d6431	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 20V, Negative-QTOF	splash10-016r-0911713000-28a8213ce69bc9b08366	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2',5-Tri-O-galloylhamamelofuranose 40V, Negative-QTOF	splash10-004i-1901020000-762afc095bf593e8ee4e	2021-09-23	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

FDB018927

KNApSAcK ID

C00058254

Chemspider ID

35014782

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752620

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 1,2',5-Tri-O-galloylhamamelofuranose (HMDB0039368)

MOL for HMDB0039368 (1,2',5-Tri-O-galloylhamamelofuranose)

3D MOL for HMDB0039368 (1,2',5-Tri-O-galloylhamamelofuranose)

3D SDF for HMDB0039368 (1,2',5-Tri-O-galloylhamamelofuranose)

3D-SDF for HMDB0039368 (1,2',5-Tri-O-galloylhamamelofuranose)

PDB for HMDB0039368 (1,2',5-Tri-O-galloylhamamelofuranose)

3D PDB for HMDB0039368 (1,2',5-Tri-O-galloylhamamelofuranose)

SMILES for HMDB0039368 (1,2',5-Tri-O-galloylhamamelofuranose)

INCHI for HMDB0039368 (1,2',5-Tri-O-galloylhamamelofuranose)

Structure for HMDB0039368 (1,2',5-Tri-O-galloylhamamelofuranose)

3D Structure for HMDB0039368 (1,2',5-Tri-O-galloylhamamelofuranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra