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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:32:49 UTC

Update Date

2022-03-07 02:53:51 UTC

HMDB ID

HMDB0033785

Secondary Accession Numbers

HMDB33785

Metabolite Identification

Common Name

Hamamelitannin

Description

Hamamelitannin 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. Hamamelitannin has been detected, but not quantified in, nuts. This could make hamamelitannin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hamamelitannin.

Structure

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


  Mrv0541 05061307212D          

 34 36  0  0  0  0            999 V2000
    3.5564   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -7.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -6.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -8.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -7.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -8.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -6.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -9.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -7.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -9.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275   -6.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -5.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -1.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -4.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 20  6  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  2  0  0  0  0
 29 18  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32  5  1  0  0  0  0
 32 17  1  0  0  0  0
 33  6  1  0  0  0  0
 33 18  1  0  0  0  0
 34 13  1  0  0  0  0
 34 19  1  0  0  0  0
M  END

HMDB0033785
     RDKit          3D
Hamamelitannin
 54 56  0  0  0  0  0  0  0  0999 V2000
    3.0084    1.3871    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.5383   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.5090   -1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -0.9773   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.3908   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -2.0144   -0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.1845    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -2.9290    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -0.7552    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.4473    2.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    0.0298   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    0.0518   -0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -0.6380   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.8144   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -0.0064   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669    1.2914    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    1.8654    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600    3.2025    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8224    1.1232    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0492    1.7157    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -0.1861   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8862   -0.9313   -0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -0.7460   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.2988    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.3434    1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    0.6712   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654   -0.2441   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440   -0.1204   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105   -1.0454   -1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    0.9430   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4017    1.0805   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    1.8614    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    2.9410    1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    1.7346    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.8801   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -0.2414   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.2191    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -2.6235    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -2.6704    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -0.3131    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.2661   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.1057   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    1.8870    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098    3.7318    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    1.1683    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8163   -1.8868   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3995   -1.7803   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    0.6835    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -1.1407    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -1.0969   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -1.8218   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    0.4016   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    3.6458    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    2.4614    0.7154 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
  2 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
 24  5  1  0
 34 26  1  0
 23 15  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
 34 54  1  0
M  END


  Mrv0541 05061307212D          

 34 36  0  0  0  0            999 V2000
    3.5564   -7.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -7.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731    0.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082   -2.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -6.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209   -8.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -7.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    1.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004   -8.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    1.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -6.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -3.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -9.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -7.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170    1.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -9.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    2.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275   -6.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -1.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082   -3.0831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -2.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -5.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632   -1.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478   -4.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 20  6  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  2  0  0  0  0
 29 18  2  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32  5  1  0  0  0  0
 32 17  1  0  0  0  0
 33  6  1  0  0  0  0
 33 18  1  0  0  0  0
 34 13  1  0  0  0  0
 34 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033785

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2

> <INCHI_KEY>
FEPAFOYQTIEEIS-UHFFFAOYSA-N

> <FORMULA>
C20H20O14

> <MOLECULAR_WEIGHT>
484.3644

> <EXACT_MASS>
484.085305348

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
45.033504983419405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.10067019300000002

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.40712854892562

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.806346578154

> <JCHEM_PKA_STRONGEST_BASIC>
-4.404458430808673

> <JCHEM_POLAR_SURFACE_AREA>
243.89999999999995

> <JCHEM_REFRACTIVITY>
107.67219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.24e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033785
     RDKit          3D
Hamamelitannin
 54 56  0  0  0  0  0  0  0  0999 V2000
    3.0084    1.3871    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.5383   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.5090   -1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -0.9773   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.3908   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -2.0144   -0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.1845    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -2.9290    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -0.7552    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.4473    2.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    0.0298   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    0.0518   -0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -0.6380   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.8144   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -0.0064   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669    1.2914    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    1.8654    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600    3.2025    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8224    1.1232    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0492    1.7157    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -0.1861   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8862   -0.9313   -0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -0.7460   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.2988    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.3434    1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    0.6712   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654   -0.2441   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440   -0.1204   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105   -1.0454   -1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    0.9430   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4017    1.0805   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    1.8614    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    2.9410    1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    1.7346    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.8801   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -0.2414   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.2191    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -2.6235    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -2.6704    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -0.3131    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.2661   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.1057   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    1.8870    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098    3.7318    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    1.1683    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8163   -1.8868   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3995   -1.7803   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    0.6835    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -1.1407    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -1.0969   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -1.8218   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    0.4016   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    3.6458    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    2.4614    0.7154 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
  2 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
 24  5  1  0
 34 26  1  0
 23 15  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
 34 54  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       6.639 -14.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.202 -13.162   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.266   1.037   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.803   0.212   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.081  -8.942   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.375  -4.182   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.733 -13.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.297  -0.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.012 -15.654   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.576 -14.569   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.742   2.501   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.279   1.677   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.176  -7.696   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.481 -15.815   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.249   2.821   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.652  -6.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.360 -11.594   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.821  -1.572   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.160  -6.231   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.406  -5.326   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.917 -16.900   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.044 -14.730   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.712   3.646   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.785   1.997   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.854 -17.222   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.724   4.286   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.116  -5.755   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.891 -11.433   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.315  -1.893   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.695  -5.755   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.436  -4.182   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.455 -10.348   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.851  -2.717   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.636  -7.696   0.000  0.00  0.00           O+0
CONECT    1    7    9                                                       
CONECT    2    7   10                                                       
CONECT    3    8   11                                                       
CONECT    4    8   12                                                       
CONECT    5   13   32                                                       
CONECT    6   20   33                                                       
CONECT    7    1    2   17                                                  
CONECT    8    3    4   18                                                  
CONECT    9    1   14   21                                                  
CONECT   10    2   14   22                                                  
CONECT   11    3   15   23                                                  
CONECT   12    4   15   24                                                  
CONECT   13    5   16   34                                                  
CONECT   14    9   10   25                                                  
CONECT   15   11   12   26                                                  
CONECT   16   13   20   27                                                  
CONECT   17    7   28   32                                                  
CONECT   18    8   29   33                                                  
CONECT   19   20   30   34                                                  
CONECT   20    6   16   19   31                                             
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32    5   17                                                       
CONECT   33    6   18                                                       
CONECT   34   13   19                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0033785
HETATM    1  O1  UNL     1       3.008   1.387   0.034  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.745   0.538  -0.499  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.224  -0.509  -1.160  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.985  -0.977  -1.449  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.155  -1.391  -0.296  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.059  -2.014  -0.774  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.634  -2.185   0.527  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.747  -2.929   0.578  1.00  0.00           O  
HETATM    9  C5  UNL     1      -0.834  -0.755   0.856  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.131  -0.447   2.166  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.588   0.030  -0.144  1.00  0.00           C  
HETATM   12  O6  UNL     1      -2.912   0.052  -0.106  1.00  0.00           O  
HETATM   13  C7  UNL     1      -4.020  -0.638  -0.292  1.00  0.00           C  
HETATM   14  O7  UNL     1      -3.970  -1.814  -0.677  1.00  0.00           O  
HETATM   15  C8  UNL     1      -5.345  -0.006  -0.039  1.00  0.00           C  
HETATM   16  C9  UNL     1      -5.467   1.291   0.389  1.00  0.00           C  
HETATM   17  C10 UNL     1      -6.688   1.865   0.620  1.00  0.00           C  
HETATM   18  O8  UNL     1      -6.760   3.203   1.058  1.00  0.00           O  
HETATM   19  C11 UNL     1      -7.822   1.123   0.418  1.00  0.00           C  
HETATM   20  O9  UNL     1      -9.049   1.716   0.655  1.00  0.00           O  
HETATM   21  C12 UNL     1      -7.733  -0.186  -0.012  1.00  0.00           C  
HETATM   22  O10 UNL     1      -8.886  -0.931  -0.214  1.00  0.00           O  
HETATM   23  C13 UNL     1      -6.493  -0.746  -0.239  1.00  0.00           C  
HETATM   24  C14 UNL     1       0.674  -0.299   0.609  1.00  0.00           C  
HETATM   25  O11 UNL     1       1.254  -0.343   1.854  1.00  0.00           O  
HETATM   26  C15 UNL     1       5.216   0.671  -0.412  1.00  0.00           C  
HETATM   27  C16 UNL     1       6.065  -0.244  -0.987  1.00  0.00           C  
HETATM   28  C17 UNL     1       7.444  -0.120  -0.907  1.00  0.00           C  
HETATM   29  O12 UNL     1       8.311  -1.045  -1.488  1.00  0.00           O  
HETATM   30  C18 UNL     1       8.007   0.943  -0.236  1.00  0.00           C  
HETATM   31  O13 UNL     1       9.402   1.081  -0.146  1.00  0.00           O  
HETATM   32  C19 UNL     1       7.159   1.861   0.341  1.00  0.00           C  
HETATM   33  O14 UNL     1       7.709   2.941   1.023  1.00  0.00           O  
HETATM   34  C20 UNL     1       5.778   1.735   0.259  1.00  0.00           C  
HETATM   35  H1  UNL     1       2.031  -1.880  -2.142  1.00  0.00           H  
HETATM   36  H2  UNL     1       1.368  -0.241  -2.053  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.654  -2.219   0.277  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.197  -2.624   1.183  1.00  0.00           H  
HETATM   39  H5  UNL     1      -2.305  -2.670   1.333  1.00  0.00           H  
HETATM   40  H6  UNL     1      -2.118  -0.313   2.252  1.00  0.00           H  
HETATM   41  H7  UNL     1      -1.194  -0.266  -1.203  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.216   1.106  -0.032  1.00  0.00           H  
HETATM   43  H9  UNL     1      -4.557   1.887   0.551  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.910   3.732   1.201  1.00  0.00           H  
HETATM   45  H11 UNL     1      -9.883   1.168   0.506  1.00  0.00           H  
HETATM   46  H12 UNL     1      -8.816  -1.887  -0.528  1.00  0.00           H  
HETATM   47  H13 UNL     1      -6.399  -1.780  -0.580  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.557   0.684   0.155  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.823  -1.141   1.970  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.639  -1.097  -1.525  1.00  0.00           H  
HETATM   51  H17 UNL     1       7.885  -1.822  -1.977  1.00  0.00           H  
HETATM   52  H18 UNL     1      10.010   0.402  -0.573  1.00  0.00           H  
HETATM   53  H19 UNL     1       7.132   3.646   1.465  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.107   2.461   0.715  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4
CONECT    4    5   35   36
CONECT    5    6   24   37
CONECT    6    7
CONECT    7    8    9   38
CONECT    8   39
CONECT    9   10   11   24
CONECT   10   40
CONECT   11   12   41   42
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   23
CONECT   16   17   43
CONECT   17   18   19   19
CONECT   18   44
CONECT   19   20   21
CONECT   20   45
CONECT   21   22   23   23
CONECT   22   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   49
CONECT   26   27   27   34
CONECT   27   28   50
CONECT   28   29   30   30
CONECT   29   51
CONECT   30   31   32
CONECT   31   52
CONECT   32   33   34   34
CONECT   33   53
CONECT   34   54
END

HMDB0033785
     RDKit          3D
Hamamelitannin
 54 56  0  0  0  0  0  0  0  0999 V2000
    3.0084    1.3871    0.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.5383   -0.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.5090   -1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -0.9773   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553   -1.3908   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -2.0144   -0.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -2.1845    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -2.9290    0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343   -0.7552    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -0.4473    2.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880    0.0298   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125    0.0518   -0.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -0.6380   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704   -1.8144   -0.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453   -0.0064   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669    1.2914    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6880    1.8654    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600    3.2025    1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8224    1.1232    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0492    1.7157    0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -0.1861   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8862   -0.9313   -0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934   -0.7460   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.2988    0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.3434    1.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    0.6712   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654   -0.2441   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440   -0.1204   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105   -1.0454   -1.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065    0.9430   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4017    1.0805   -0.1462 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    1.8614    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094    2.9410    1.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7784    1.7346    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -1.8801   -2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -0.2414   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -2.2191    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -2.6235    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -2.6704    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181   -0.3131    2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -0.2661   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.1057   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    1.8870    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098    3.7318    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8827    1.1683    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8163   -1.8868   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3995   -1.7803   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571    0.6835    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228   -1.1407    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -1.0969   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -1.8218   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101    0.4016   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    3.6458    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069    2.4614    0.7154 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
  2 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
 24  5  1  0
 34 26  1  0
 23 15  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 29 51  1  0
 31 52  1  0
 33 53  1  0
 34 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',5-Digalloylhamamelofuranose	HMDB
2,3-Di-O-galloyl-D-glucose	HMDB
2,3-Digalloylglucose	HMDB
{3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl}methyl 3,4,5-trihydroxybenzoic acid	Generator
Digalloylhamamelose	MeSH
Hamamelitannin	MeSH
2',5-Di-O-galloyl hamamelose	MeSH

Chemical Formula

C₂₀H₂₀O₁₄

Average Molecular Weight

484.3644

Monoisotopic Molecular Weight

484.085305348

IUPAC Name

{3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl}methyl 3,4,5-trihydroxybenzoate

Traditional Name

{3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyloxy)methyl]oxolan-2-yl}methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

469-32-9

SMILES

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

InChI Identifier

InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2

InChI Key

FEPAFOYQTIEEIS-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
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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: HMDB0033785)
Cytoplasm (HMDB: HMDB0033785)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033785)

Source

Exogenous

Food

Food (HMDB: HMDB0033785)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0033785)

Not Available

Nutrient (HMDB: HMDB0033785)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	146 - 147 °C	Not Available
Boiling Point	948.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	13560 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.120 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.92 g/L	ALOGPS
logP	0.89	ALOGPS
logP	0.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	243.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.67 m³·mol⁻¹	ChemAxon
Polarizability	45.03 Å³	ChemAxon
Number of Rings	3	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]+	207.293	31661259
DarkChem	[M-H]-	200.087	31661259
DeepCCS	[M+H]+	205.691	30932474
DeepCCS	[M-H]-	203.295	30932474
DeepCCS	[M-2H]-	236.177	30932474
DeepCCS	[M+Na]+	211.603	30932474
AllCCS	[M+H]+	203.6	32859911
AllCCS	[M+H-H2O]+	201.7	32859911
AllCCS	[M+NH4]+	205.3	32859911
AllCCS	[M+Na]+	205.8	32859911
AllCCS	[M-H]-	199.3	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	200.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hamamelitannin	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	6489.3	Standard polar	33892256
Hamamelitannin	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	4022.2	Standard non polar	33892256
Hamamelitannin	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	4413.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hamamelitannin,1TMS,isomer #1	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	4463.7	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O)=C1O	4430.6	Semi standard non polar	33892256
Hamamelitannin,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)C2O)C=C1O	4384.3	Semi standard non polar	33892256
Hamamelitannin,1TMS,isomer #4	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	4508.0	Semi standard non polar	33892256
Hamamelitannin,1TMS,isomer #5	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)C1O	4532.9	Semi standard non polar	33892256
Hamamelitannin,1TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	4430.7	Semi standard non polar	33892256
Hamamelitannin,1TMS,isomer #7	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)C2O)C=C1O	4384.6	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O)=C1O	4336.8	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	4352.4	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O[Si](C)(C)C)=C1O	4347.8	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O)=C1O[Si](C)(C)C	4283.7	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #13	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)C2O)C=C1O	4330.4	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #14	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)C2O)=CC(O)=C1O	4239.2	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #15	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)C2O)C=C1O	4241.6	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #16	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)C2O[Si](C)(C)C)C=C1O	4317.7	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #17	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C	4464.0	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	4352.4	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #19	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)C2O[Si](C)(C)C)C=C1O	4317.4	Semi standard non polar	33892256
Hamamelitannin,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)C2O)C=C1O	4301.6	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #20	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)C2O)=CC(O)=C1O	4367.2	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #21	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)C2O)C=C1O	4330.2	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	4347.9	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	4283.3	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #3	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	4406.3	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #4	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C	4413.7	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #5	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)C2O)=CC(O)=C1O	4336.5	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #6	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)C2O)C=C1O	4301.2	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #7	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)C2O)=CC(O)=C1O	4367.8	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #8	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)C2O)=CC(O)=C1O	4295.8	Semi standard non polar	33892256
Hamamelitannin,2TMS,isomer #9	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)C2O)=CC(O)=C1O	4239.5	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O)=C1O	4284.8	Semi standard non polar	33892256
Hamamelitannin,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)C(O)=C3)C2O[Si](C)(C)C)C=C1O	4235.1	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #11	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C	4338.3	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #12	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)C2O[Si](C)(C)C)=CC(O)=C1O	4265.2	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #13	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)C2O[Si](C)(C)C)C=C1O	4234.4	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #14	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)C2O)=CC(O)=C1O	4284.4	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #15	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)C2O)C=C1O	4250.1	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #16	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)C2O)=CC(O[Si](C)(C)C)=C1O	4236.5	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #17	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)C2O)=CC(O)=C1O[Si](C)(C)C	4191.7	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #18	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)C2O)=CC(O)=C1O	4190.2	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #19	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)C2O)=CC(O)=C1O	4117.0	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O)=C1O	4163.8	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #20	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)C2O[Si](C)(C)C)=CC(O)=C1O	4313.7	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #21	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)C2O)=CC(O[Si](C)(C)C)=C1O	4272.8	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #22	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)C2O)=CC(O)=C1O[Si](C)(C)C	4227.5	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #23	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)C2O)=CC(O)=C1O	4130.1	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #24	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)C2O)=CC(O)=C1O	4078.8	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #25	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)C2O[Si](C)(C)C)=CC(O)=C1O	4185.5	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #26	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)C2O)=CC(O)=C1O	4130.0	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #27	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)C2O)=CC(O)=C1O	4079.1	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #28	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)C2O[Si](C)(C)C)=CC(O)=C1O	4095.8	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #29	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)C2O)=CC(O[Si](C)(C)C)=C1O	4074.7	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O)=C1O	4084.7	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #30	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)C2O)=CC(O)=C1O[Si](C)(C)C	4037.8	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4257.4	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4214.2	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4222.1	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #34	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)C2O)=CC(O)=C1O	4116.4	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #35	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)C2O)C=C1O	4136.4	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #36	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)C2O[Si](C)(C)C)C=C1O	4265.8	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #37	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)C2O[Si](C)(C)C)=CC(O)=C1O	4096.2	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #38	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)C2O)=CC(O[Si](C)(C)C)=C1O	4074.0	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #39	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)C2O)=CC(O)=C1O[Si](C)(C)C	4036.8	Semi standard non polar	33892256
Hamamelitannin,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)C2O[Si](C)(C)C)=CC(O)=C1O	4265.4	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #40	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)C2O[Si](C)(C)C)C=C1O	4086.3	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #41	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)C2O[Si](C)(C)C)=CC(O)=C1O	4313.5	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #42	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)C2O[Si](C)(C)C)C=C1O	4265.1	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4257.1	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4213.9	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #45	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)C2O)=CC(O[Si](C)(C)C)=C1O	4272.1	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #46	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)C2O)=CC(O)=C1O[Si](C)(C)C	4226.8	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4221.9	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O[Si](C)(C)C)=C1O	4237.3	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O)=C1O[Si](C)(C)C	4192.2	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #7	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)C2O)C=C1O	4250.8	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #8	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)C2O)=CC(O)=C1O	4084.7	Semi standard non polar	33892256
Hamamelitannin,3TMS,isomer #9	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)C2O)C=C1O	4106.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,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[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	4119.5	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #10	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[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	3992.1	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #11	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)C2O[Si](C)(C)C)=CC(O)=C1O	4015.4	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #12	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)C2O)=CC(O[Si](C)(C)C)=C1O	4028.6	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #13	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)C2O)=CC(O)=C1O[Si](C)(C)C	4008.1	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #14	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4194.4	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #15	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4157.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #16	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4165.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #17	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[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	4050.8	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #18	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[Si](C)(C)C)C(O)=C3)(O[Si](C)(C)C)C2O)C=C1O	4069.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #19	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)C2O[Si](C)(C)C)C=C1O	4194.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	4050.9	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #20	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)C2O[Si](C)(C)C)=CC(O)=C1O	4015.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #21	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)C2O)=CC(O[Si](C)(C)C)=C1O	4028.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #22	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)C2O)=CC(O)=C1O[Si](C)(C)C	4007.9	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #23	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)C2O[Si](C)(C)C)C=C1O	4041.6	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #24	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)C2O[Si](C)(C)C)=CC(O)=C1O	4241.1	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #25	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)C2O[Si](C)(C)C)C=C1O	4194.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #26	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4194.4	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #27	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4157.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #28	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)C2O)=CC(O[Si](C)(C)C)=C1O	4218.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #29	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)C2O)=CC(O)=C1O[Si](C)(C)C	4173.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #3	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)C2O[Si](C)(C)C)=CC(O)=C1O	4241.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #30	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4165.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	4059.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	4028.8	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #33	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)C2O[Si](C)(C)C)=CC(O)=C1O	4134.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	4058.9	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #35	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[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	4029.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #36	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)C2O[Si](C)(C)C)=CC(O)=C1O	4050.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #37	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)C2O)=CC(O[Si](C)(C)C)=C1O	4056.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #38	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)C2O)=CC(O)=C1O[Si](C)(C)C	4034.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #39	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4240.6	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #4	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)C2O)=CC(O[Si](C)(C)C)=C1O	4218.5	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #40	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4192.5	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #41	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4198.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	4040.6	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #43	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)C2O[Si](C)(C)C)=CC(O)=C1O	4045.4	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #44	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)C2O)=CC(O[Si](C)(C)C)=C1O	3992.9	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #45	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)C2O)=CC(O[Si](C)(C)C)=C1O	3978.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #46	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)C2O[Si](C)(C)C)=CC(O)=C1O	4014.5	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #47	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)C2O)=CC(O[Si](C)(C)C)=C1O	3978.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #48	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)C2O)=CC(O)=C1O[Si](C)(C)C	3951.4	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #49	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)C2O[Si](C)(C)C)=CC(O)=C1O	4045.1	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #5	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)C2O)=CC(O)=C1O[Si](C)(C)C	4173.4	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #50	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)C2O[Si](C)(C)C)=CC(O)=C1O	4014.7	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	4040.5	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #52	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4018.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #53	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3991.7	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #54	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3991.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4195.1	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #56	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)C2O[Si](C)(C)C)=CC(O)=C1O	4050.0	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #57	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)C2O)=CC(O[Si](C)(C)C)=C1O	4056.1	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #58	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)C2O)=CC(O)=C1O[Si](C)(C)C	4034.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #59	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)C2O[Si](C)(C)C)C=C1O	4047.1	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	4023.3	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #60	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4017.6	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #61	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3991.5	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #62	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3990.7	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #63	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4240.6	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #64	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4192.2	Semi standard non polar	33892256
Hamamelitannin,4TMS,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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4195.4	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #66	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4197.6	Semi standard non polar	33892256
Hamamelitannin,4TMS,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[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	3992.4	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #8	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)C2O[Si](C)(C)C)=CC(O)=C1O	4096.3	Semi standard non polar	33892256
Hamamelitannin,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	4022.9	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	4020.9	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #10	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4129.7	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #11	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4149.6	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	3992.8	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	3986.7	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	3995.9	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #15	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[Si](C)(C)C)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	3983.6	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #16	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[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	3970.9	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #17	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[Si](C)(C)C)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	3983.7	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #18	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[Si](C)(C)C)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	3955.5	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	3987.0	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	4005.5	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #20	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[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	3970.6	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O[Si](C)(C)C)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	3992.2	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #22	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4001.4	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #23	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3978.9	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #24	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3992.1	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #25	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4120.6	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #26	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[Si](C)(C)C)C(O)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	4000.8	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #27	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[Si](C)(C)C)C(O)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	4036.0	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #28	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[Si](C)(C)C)C(O)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	4014.9	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #29	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[Si](C)(C)C)C(O)=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	3999.0	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4073.3	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #30	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4000.8	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #31	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3979.0	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #32	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3992.3	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #33	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4158.4	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #34	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	4130.0	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #35	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4121.1	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #36	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4149.6	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O	4027.8	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4028.0	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4028.4	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #4	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[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	4021.1	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #40	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[Si](C)(C)C)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	4012.1	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4011.6	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4012.1	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	3989.4	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	4028.1	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #45	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[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	4011.5	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C)C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	4027.5	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #47	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4019.2	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #48	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3997.9	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #49	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4022.4	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #5	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[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O	4005.2	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #50	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4166.5	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	4007.2	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	3993.7	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	3964.8	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #54	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4001.0	Semi standard non polar	33892256
Hamamelitannin,5TMS,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[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3985.1	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O[Si](C)(C)C)=C1O	3993.3	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #57	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3985.1	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #58	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3956.5	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O)=CC(O)=C1O[Si](C)(C)C	3964.9	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	4000.9	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C2O[Si](C)(C)C)=CC(O)=C1O	4006.7	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #61	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3987.7	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #62	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4019.2	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #63	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)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3998.2	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #64	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)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4022.7	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #65	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3987.7	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #66	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4166.8	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	4036.0	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	4014.2	Semi standard non polar	33892256
Hamamelitannin,5TMS,isomer #9	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)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	4158.4	Semi standard non polar	33892256
Hamamelitannin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	4759.7	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O)=C1O	4717.4	Semi standard non polar	33892256
Hamamelitannin,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)C2O)C=C1O	4696.3	Semi standard non polar	33892256
Hamamelitannin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	4770.7	Semi standard non polar	33892256
Hamamelitannin,1TBDMS,isomer #5	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)C1O	4785.7	Semi standard non polar	33892256
Hamamelitannin,1TBDMS,isomer #6	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)C2O)=CC(O)=C1O	4717.6	Semi standard non polar	33892256
Hamamelitannin,1TBDMS,isomer #7	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)C2O)C=C1O	4696.3	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O)=C1O	4842.9	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4823.5	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4802.1	Semi standard non polar	33892256
Hamamelitannin,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)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4740.5	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #13	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)C2O)C=C1O	4810.0	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #14	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)C2O)=CC(O)=C1O	4722.9	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #15	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)C2O)C=C1O	4775.6	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #16	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)C2O[Si](C)(C)C(C)(C)C)C=C1O	4796.3	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	4924.5	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #18	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)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4823.6	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #19	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)C2O[Si](C)(C)C(C)(C)C)C=C1O	4796.1	Semi standard non polar	33892256
Hamamelitannin,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)C2O)C=C1O	4820.9	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #20	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)C2O)=CC(O)=C1O	4833.0	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #21	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)C2O)C=C1O	4809.9	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #22	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)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4801.2	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #23	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)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4739.8	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1(O)COC(=O)C1=CC(O)=C(O)C(O)=C1	4936.6	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	4931.2	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #5	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)C2O)=CC(O)=C1O	4842.6	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #6	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)C2O)C=C1O	4820.8	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #7	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)C2O)=CC(O)=C1O	4833.4	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #8	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)C2O)=CC(O)=C1O	4750.4	Semi standard non polar	33892256
Hamamelitannin,2TBDMS,isomer #9	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)C2O)=CC(O)=C1O	4723.6	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4940.6	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #10	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)C2O[Si](C)(C)C(C)(C)C)C=C1O	4880.5	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1(COC(=O)C1=CC(O)=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	5017.3	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #12	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)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4919.5	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #13	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)C2O[Si](C)(C)C(C)(C)C)C=C1O	4880.8	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O)=C1O	4940.4	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)C=C1O	4899.4	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #16	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)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4896.1	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #17	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)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4846.3	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4831.7	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(COC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	4835.0	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #2	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[Si](C)(C)C(C)(C)C)=C3)C2O)=CC(O)=C1O	4825.7	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #20	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)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4925.8	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #21	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)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4899.0	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #22	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)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4848.8	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)=CC(O)=C1O	4808.8	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #24	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[Si](C)(C)C(C)(C)C)=C3)C2O)=CC(O)=C1O	4761.1	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #25	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)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4817.6	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2(O)C(O)OC(COC(=O)C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C2O)=CC(O)=C1O	4809.0	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #27	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[Si](C)(C)C(C)(C)C)=C3)C2O)=CC(O)=C1O	4761.2	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #28	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)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4806.0	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #29	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)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4859.0	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #3	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[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	4825.6	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #30	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)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4814.7	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4887.6	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4836.9	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(COC(=O)C3=CC(O)=C(O)C(O)=C3)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4831.7	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #34	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[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	4834.6	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #35	CC(C)(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)(C)C)C(O)=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4935.2	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #36	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)C2O[Si](C)(C)C(C)(C)C)C=C1O	4878.9	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #37	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)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4805.7	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #38	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)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4858.8	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #39	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)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4814.4	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #4	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)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4919.4	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #40	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)C2O[Si](C)(C)C(C)(C)C)C=C1O	4898.4	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #41	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)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	4925.6	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #42	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)C2O[Si](C)(C)C(C)(C)C)C=C1O	4878.7	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #43	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)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4888.0	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #44	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)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4836.7	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #45	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)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4898.5	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #46	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)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4848.6	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #47	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)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4831.2	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #5	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)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4896.4	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #6	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)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4846.7	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(COC(=O)C3=CC(O)=C(O)C(O)=C3)(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	4899.2	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #8	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[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)=CC(O)=C1O	4825.4	Semi standard non polar	33892256
Hamamelitannin,3TBDMS,isomer #9	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[Si](C)(C)C(C)(C)C)C(O)=C3)C2O)C=C1O	4918.7	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 - Hamamelitannin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-2973300000-8e8de53696948f8dbff0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hamamelitannin GC-MS (2 TMS) - 70eV, Positive	splash10-0w4r-8984214000-b66a034c7cdf78f5b165	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hamamelitannin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Hamamelitannin 10V, Positive-QTOF	splash10-0gbi-0756900000-ffc79e6526813be28daa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hamamelitannin 20V, Positive-QTOF	splash10-0gba-0924200000-e83ec2aaa98c793d9d4d	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hamamelitannin 40V, Positive-QTOF	splash10-0udi-0910000000-3b2eb3f9894aea9e739c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hamamelitannin 10V, Negative-QTOF	splash10-0159-1912500000-313cc8ab47836e5178c1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hamamelitannin 20V, Negative-QTOF	splash10-014i-0901000000-7a9d822929bffc84bf86	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hamamelitannin 40V, Negative-QTOF	splash10-016r-0900000000-352dc7cb29d29dde220c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hamamelitannin 10V, Negative-QTOF	splash10-001i-0140900000-cc437a973eb2fb4ebdb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hamamelitannin 20V, Negative-QTOF	splash10-014i-0980500000-542646ac1a81e600d87b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hamamelitannin 40V, Negative-QTOF	splash10-00or-0901100000-fc7b780d00d4915f653e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hamamelitannin 10V, Positive-QTOF	splash10-014r-0623900000-ab1d5a8ce8207cbbb785	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hamamelitannin 20V, Positive-QTOF	splash10-0gb9-0923300000-3cb1a7e5516133dd4438	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hamamelitannin 40V, Positive-QTOF	splash10-0ufr-0920100000-b24d2329f2501ea59f5c	2021-09-22	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

FDB011943

KNApSAcK ID

C00055259

Chemspider ID

222425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tannin

METLIN ID

Not Available

PubChem Compound

253775

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1700371

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 Hamamelitannin (HMDB0033785)

MOL for HMDB0033785 (Hamamelitannin)

3D MOL for HMDB0033785 (Hamamelitannin)

3D SDF for HMDB0033785 (Hamamelitannin)

3D-SDF for HMDB0033785 (Hamamelitannin)

PDB for HMDB0033785 (Hamamelitannin)

3D PDB for HMDB0033785 (Hamamelitannin)

SMILES for HMDB0033785 (Hamamelitannin)

INCHI for HMDB0033785 (Hamamelitannin)

Structure for HMDB0033785 (Hamamelitannin)

3D Structure for HMDB0033785 (Hamamelitannin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra