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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:47:40 UTC

Update Date

2022-03-07 02:56:11 UTC

HMDB ID

HMDB0039366

Secondary Accession Numbers

HMDB39366

Metabolite Identification

Common Name

5-O-Galloylhamamelofuranose

Description

5-O-Galloylhamamelofuranose belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. 5-O-Galloylhamamelofuranose has been detected, but not quantified in, nuts. This could make 5-O-galloylhamamelofuranose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-O-Galloylhamamelofuranose.

Structure

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

HMDB0039366
     RDKit          3D
5-O-Galloylhamamelofuranose
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.7069   -2.5056    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.2995    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.5182    0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -1.0622    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.0828    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.5756   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    1.0706   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    1.3983   -2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -0.1068   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -1.1742   -1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.3143    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628    0.6798   -1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.4273    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.3359    2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -0.6640    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    0.6663   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    1.2706   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    2.6178   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    0.4938   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259    1.0872   -0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274   -0.8528   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6106   -1.5893   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -1.4548    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -1.8991    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -1.3613    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    0.8713    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.8933    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137    0.6316   -2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -1.7937   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434   -0.5712    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    1.1408    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828    0.9937   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -1.5044    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    1.2152    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    1.3017   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    3.1667   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902    2.0701   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -2.5818   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -2.5115    0.2934 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
  9 13  1  0
 13 14  1  0
  2 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
 13  5  1  0
 23 15  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END

  Mrv0541 05061311032D          

 23 24  0  0  0  0            999 V2000
    3.9473   -7.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -6.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -6.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -8.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -7.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913   -8.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -3.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -8.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -7.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -8.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -5.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032   -1.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -5.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22  3  1  0  0  0  0
 22 11  1  0  0  0  0
 23  8  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039366

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O10/c14-4-13(21)10(18)8(23-12(13)20)3-22-11(19)5-1-6(15)9(17)7(16)2-5/h1-2,8,10,12,14-18,20-21H,3-4H2

> <INCHI_KEY>
VGGLWNMXAJJMPA-UHFFFAOYSA-N

> <FORMULA>
C13H16O10

> <MOLECULAR_WEIGHT>
332.2601

> <EXACT_MASS>
332.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.58006903108441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.4839336906666665

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.753979012663677

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107206868631458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.178156723433525

> <JCHEM_POLAR_SURFACE_AREA>
177.13999999999996

> <JCHEM_REFRACTIVITY>
71.9075

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039366
     RDKit          3D
5-O-Galloylhamamelofuranose
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.7069   -2.5056    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.2995    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.5182    0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -1.0622    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.0828    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.5756   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    1.0706   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    1.3983   -2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -0.1068   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -1.1742   -1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.3143    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628    0.6798   -1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.4273    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.3359    2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -0.6640    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    0.6663   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    1.2706   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    2.6178   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    0.4938   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259    1.0872   -0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274   -0.8528   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6106   -1.5893   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -1.4548    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -1.8991    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -1.3613    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    0.8713    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.8933    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137    0.6316   -2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -1.7937   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434   -0.5712    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    1.1408    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828    0.9937   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -1.5044    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    1.2152    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    1.3017   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    3.1667   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902    2.0701   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -2.5818   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -2.5115    0.2934 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
  9 13  1  0
 13 14  1  0
  2 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
 13  5  1  0
 23 15  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  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       7.368 -13.656   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.932 -12.571   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.811  -8.351   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.105  -3.591   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.463 -12.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.742 -15.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.305 -13.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.906  -7.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.210 -15.224   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.381  -5.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.090 -11.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.890  -5.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.136  -4.735   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.581  -2.126   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.647 -16.309   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.774 -14.139   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.584 -16.631   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.846  -5.164   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.621 -10.843   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.425  -5.164   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.166  -3.591   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.184  -9.758   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.366  -7.105   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    5    7                                                       
CONECT    3    8   22                                                       
CONECT    4   13   14                                                       
CONECT    5    1    2   11                                                  
CONECT    6    1    9   15                                                  
CONECT    7    2    9   16                                                  
CONECT    8    3   10   23                                                  
CONECT    9    6    7   17                                                  
CONECT   10    8   13   18                                                  
CONECT   11    5   19   22                                                  
CONECT   12   13   20   23                                                  
CONECT   13    4   10   12   21                                             
CONECT   14    4                                                            
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    3   11                                                       
CONECT   23    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0039366
HETATM    1  O1  UNL     1      -1.707  -2.506   0.742  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.828  -1.299   0.463  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.686  -0.518   0.501  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.551  -1.062   0.838  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.571   0.083   0.777  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.568   0.576  -0.503  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.862   1.071  -0.693  1.00  0.00           C  
HETATM    8  O4  UNL     1       3.123   1.398  -2.008  1.00  0.00           O  
HETATM    9  C5  UNL     1       3.687  -0.107  -0.213  1.00  0.00           C  
HETATM   10  O5  UNL     1       3.647  -1.174  -1.090  1.00  0.00           O  
HETATM   11  C6  UNL     1       5.118   0.314   0.043  1.00  0.00           C  
HETATM   12  O6  UNL     1       5.663   0.680  -1.180  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.960  -0.427   1.076  1.00  0.00           C  
HETATM   14  O7  UNL     1       3.554   0.336   2.079  1.00  0.00           O  
HETATM   15  C8  UNL     1      -3.084  -0.664   0.103  1.00  0.00           C  
HETATM   16  C9  UNL     1      -3.198   0.666  -0.200  1.00  0.00           C  
HETATM   17  C10 UNL     1      -4.391   1.271  -0.542  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.482   2.618  -0.845  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.519   0.494  -0.578  1.00  0.00           C  
HETATM   20  O9  UNL     1      -6.726   1.087  -0.920  1.00  0.00           O  
HETATM   21  C12 UNL     1      -5.427  -0.853  -0.275  1.00  0.00           C  
HETATM   22  O10 UNL     1      -6.611  -1.589  -0.330  1.00  0.00           O  
HETATM   23  C13 UNL     1      -4.212  -1.455   0.070  1.00  0.00           C  
HETATM   24  H1  UNL     1       0.858  -1.899   0.214  1.00  0.00           H  
HETATM   25  H2  UNL     1       0.499  -1.361   1.920  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.298   0.871   1.504  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.008   1.893   0.012  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.614   0.632  -2.422  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.382  -1.794  -0.858  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.643  -0.571   0.456  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.115   1.141   0.784  1.00  0.00           H  
HETATM   32  H9  UNL     1       6.583   0.994  -1.007  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.974  -1.504   1.312  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.095   1.215   2.174  1.00  0.00           H  
HETATM   35  H12 UNL     1      -2.318   1.302  -0.178  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.610   3.167  -0.806  1.00  0.00           H  
HETATM   37  H14 UNL     1      -6.790   2.070  -1.141  1.00  0.00           H  
HETATM   38  H15 UNL     1      -6.560  -2.582  -0.109  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.223  -2.511   0.293  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4
CONECT    4    5   24   25
CONECT    5    6   13   26
CONECT    6    7
CONECT    7    8    9   27
CONECT    8   28
CONECT    9   10   11   13
CONECT   10   29
CONECT   11   12   30   31
CONECT   12   32
CONECT   13   14   33
CONECT   14   34
CONECT   15   16   16   23
CONECT   16   17   35
CONECT   17   18   19   19
CONECT   18   36
CONECT   19   20   21
CONECT   20   37
CONECT   21   22   23   23
CONECT   22   38
CONECT   23   39
END

HMDB0039366
     RDKit          3D
5-O-Galloylhamamelofuranose
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.7069   -2.5056    0.7419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285   -1.2995    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.5182    0.5013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -1.0622    0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.0828    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.5756   -0.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    1.0706   -0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    1.3983   -2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6870   -0.1068   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474   -1.1742   -1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    0.3143    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6628    0.6798   -1.1801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.4273    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538    0.3359    2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -0.6640    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    0.6663   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    1.2706   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    2.6178   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194    0.4938   -0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7259    1.0872   -0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274   -0.8528   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6106   -1.5893   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2125   -1.4548    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -1.8991    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985   -1.3613    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    0.8713    1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.8933    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137    0.6316   -2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -1.7937   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434   -0.5712    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    1.1408    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828    0.9937   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744   -1.5044    1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0949    1.2152    2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    1.3017   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    3.1667   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902    2.0701   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5602   -2.5818   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -2.5115    0.2934 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
  9 13  1  0
 13 14  1  0
  2 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
 13  5  1  0
 23 15  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[3,4,5-Trihydroxy-4-(hydroxymethyl)oxolan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₁₃H₁₆O₁₀

Average Molecular Weight

332.2601

Monoisotopic Molecular Weight

332.074346732

IUPAC Name

[3,4,5-trihydroxy-4-(hydroxymethyl)oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[3,4,5-trihydroxy-4-(hydroxymethyl)oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

90275-97-1

SMILES

OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O

InChI Identifier

InChI=1S/C13H16O10/c14-4-13(21)10(18)8(23-12(13)20)3-22-11(19)5-1-6(15)9(17)7(16)2-5/h1-2,8,10,12,14-18,20-21H,3-4H2

InChI Key

VGGLWNMXAJJMPA-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
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039366)
Cytoplasm (HMDB: HMDB0039366)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039366)

Source

Exogenous

Exogenous (HMDB: HMDB0039366)

Food

Food (HMDB: HMDB0039366)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0039366)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039366)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	15.6 g/L	ALOGPS
logP	-0.74	ALOGPS
logP	-1.5	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.91 m³·mol⁻¹	ChemAxon
Polarizability	30.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	175.741	31661259
DarkChem	[M-H]-	174.142	31661259
DeepCCS	[M+H]+	175.058	30932474
DeepCCS	[M-H]-	172.235	30932474
DeepCCS	[M-2H]-	207.544	30932474
DeepCCS	[M+Na]+	183.834	30932474
AllCCS	[M+H]+	173.7	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	176.5	32859911
AllCCS	[M+Na]+	177.3	32859911
AllCCS	[M-H]-	170.9	32859911
AllCCS	[M+Na-2H]-	170.8	32859911
AllCCS	[M+HCOO]-	170.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-O-Galloylhamamelofuranose	OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	4522.9	Standard polar	33892256
5-O-Galloylhamamelofuranose	OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3103.0	Standard non polar	33892256
5-O-Galloylhamamelofuranose	OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	2978.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-O-Galloylhamamelofuranose,1TMS,isomer #1	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3112.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,1TMS,isomer #2	C[Si](C)(C)OC1(CO)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3159.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,1TMS,isomer #3	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(O)CO	3131.3	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O)=CC(O)=C1O	3059.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)(CO)C2O)C=C1O	3036.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,1TMS,isomer #6	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1(O)CO	3129.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #1	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3064.3	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(CO)C2O)=CC(O)=C1O	3020.7	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(CO)C2O)C=C1O	2976.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #12	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1(O)CO	3077.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O[Si](C)(C)C)=CC(O)=C1O	3011.3	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O)=CC(O[Si](C)(C)C)=C1O	2997.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O)=CC(O)=C1O[Si](C)(C)C	2935.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)(CO)C2O[Si](C)(C)C)C=C1O	2969.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #2	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3045.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #3	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	2983.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #4	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	2974.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #5	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	3058.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #6	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(CO)O[Si](C)(C)C	3080.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C)C2O)=CC(O)=C1O	3008.3	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C)C2O)C=C1O	3034.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TMS,isomer #9	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1(CO)O[Si](C)(C)C	3076.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #1	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3002.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #10	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2892.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #11	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	2897.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C2O)=CC(O)=C1O	2930.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C2O)C=C1O	2950.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #14	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1(CO)O[Si](C)(C)C	2997.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2914.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2957.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2944.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2944.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(CO)C2O[Si](C)(C)C)=CC(O)=C1O	2941.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #2	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	2901.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(CO)C2O)=CC(O[Si](C)(C)C)=C1O	2919.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(CO)C2O)=CC(O)=C1O[Si](C)(C)C	2885.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(CO)C2O[Si](C)(C)C)C=C1O	2902.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2905.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2866.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2895.3	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #3	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	2941.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #4	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	3012.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #5	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	2886.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #6	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	2900.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #7	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	2989.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #8	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O	2886.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TMS,isomer #9	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2876.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #1	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O	2874.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #10	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2848.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #11	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	2873.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #12	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2884.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #13	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2866.7	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #14	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2861.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2899.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2939.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2920.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2898.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2918.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #2	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O	2898.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2908.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2943.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(CO)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2886.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(CO)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2868.7	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(CO)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2900.7	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2886.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #3	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	2981.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #4	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O	2912.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #5	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2900.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #6	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2879.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #7	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	2899.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #8	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O	2878.7	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TMS,isomer #9	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2867.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #1	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O	2910.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #10	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2864.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #11	C[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2885.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2904.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2889.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2930.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2913.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)(CO)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2898.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #2	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2896.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #3	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2882.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #4	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1O[Si](C)(C)C	2879.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #5	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2918.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #6	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2909.7	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #7	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2893.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #8	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2888.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,5TMS,isomer #9	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2871.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,6TMS,isomer #1	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O	2904.3	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,6TMS,isomer #2	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2897.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,6TMS,isomer #3	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2880.3	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,6TMS,isomer #4	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2912.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,6TMS,isomer #5	C[Si](C)(C)OCC1(O)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2887.3	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,6TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(CO)(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2904.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,7TMS,isomer #1	C[Si](C)(C)OCC1(O[Si](C)(C)C)C(O[Si](C)(C)C)OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1O[Si](C)(C)C	2890.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3368.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(CO)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3415.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(O)CO	3420.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O)=CC(O)=C1O	3348.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)(CO)C2O)C=C1O	3317.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1(O)CO	3401.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3524.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C2O)=CC(O)=C1O	3512.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C2O)C=C1O	3525.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #12	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)CO	3578.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3492.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3486.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3441.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)(CO)C2O[Si](C)(C)C(C)(C)C)C=C1O	3507.3	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1(O)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3534.7	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3459.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	3479.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3521.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1(CO)O[Si](C)(C)C(C)(C)C	3571.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3502.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3516.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C1(CO)O[Si](C)(C)C(C)(C)C	3544.7	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3665.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3596.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3668.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3659.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3717.7	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #14	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(CO)O[Si](C)(C)C(C)(C)C	3672.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3635.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3709.3	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3674.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3706.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3634.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3624.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3686.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3648.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C2O[Si](C)(C)C(C)(C)C)C=C1O	3699.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3650.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3613.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3620.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	3689.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3655.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1(O)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3617.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1(O)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	3667.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1(O)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3651.3	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3648.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3614.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3788.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1(O)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3773.4	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1(O)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3829.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3765.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3818.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1(O)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3782.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3795.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3884.8	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3847.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3864.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3867.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O	3844.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3830.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(CO)(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3837.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3847.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3808.0	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)(CO)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3801.6	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)(CO)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3766.2	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3791.7	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O)OC(COC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3856.1	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3818.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O[Si](C)(C)C(C)(C)C	3777.9	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1(O[Si](C)(C)C(C)(C)C)C(O)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3851.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1(O)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3822.5	Semi standard non polar	33892256
5-O-Galloylhamamelofuranose,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1(O)C(O[Si](C)(C)C(C)(C)C)OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1O	3784.6	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 - 5-O-Galloylhamamelofuranose GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-9813000000-06c902a2f17cacca3b0f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-O-Galloylhamamelofuranose GC-MS (5 TMS) - 70eV, Positive	splash10-0fvj-2195016000-805622fe2c5ba84e823e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-O-Galloylhamamelofuranose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-O-Galloylhamamelofuranose 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 - 5-O-Galloylhamamelofuranose 10V, Positive-QTOF	splash10-0f89-0947000000-e53a934fc549cb97759f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-Galloylhamamelofuranose 20V, Positive-QTOF	splash10-0gvk-0902000000-fe4b09c6f43b4d8789b0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-Galloylhamamelofuranose 40V, Positive-QTOF	splash10-0ufr-3910000000-bdc74f0d89c547f2dd4e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-Galloylhamamelofuranose 10V, Negative-QTOF	splash10-0gc0-1916000000-662a1b235c22c85ec9ff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-Galloylhamamelofuranose 20V, Negative-QTOF	splash10-014i-0901000000-e8b35e6ea95cb4de34aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-Galloylhamamelofuranose 40V, Negative-QTOF	splash10-0gdi-1900000000-e2fc3eb38075fa5f062f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-Galloylhamamelofuranose 10V, Negative-QTOF	splash10-001i-0119000000-9c3e3f30015fd20fefd9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-Galloylhamamelofuranose 20V, Negative-QTOF	splash10-017i-1931000000-89bc7b33b6c92eda2f54	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-Galloylhamamelofuranose 40V, Negative-QTOF	splash10-0693-4910000000-8e800c2f3664d6ce81c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-Galloylhamamelofuranose 10V, Positive-QTOF	splash10-00l2-0159000000-4209e37cd3d5c4992d49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-Galloylhamamelofuranose 20V, Positive-QTOF	splash10-0fai-2794000000-f59ca0a7206697090d02	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-O-Galloylhamamelofuranose 40V, Positive-QTOF	splash10-0umi-3910000000-5517faab89036bf5a7a6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018925

KNApSAcK ID

Not Available

Chemspider ID

35014780

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752618

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 5-O-Galloylhamamelofuranose (HMDB0039366)

MOL for HMDB0039366 (5-O-Galloylhamamelofuranose)

3D MOL for HMDB0039366 (5-O-Galloylhamamelofuranose)

3D SDF for HMDB0039366 (5-O-Galloylhamamelofuranose)

3D-SDF for HMDB0039366 (5-O-Galloylhamamelofuranose)

PDB for HMDB0039366 (5-O-Galloylhamamelofuranose)

3D PDB for HMDB0039366 (5-O-Galloylhamamelofuranose)

SMILES for HMDB0039366 (5-O-Galloylhamamelofuranose)

INCHI for HMDB0039366 (5-O-Galloylhamamelofuranose)

Structure for HMDB0039366 (5-O-Galloylhamamelofuranose)

3D Structure for HMDB0039366 (5-O-Galloylhamamelofuranose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra