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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:24:10 UTC

Update Date

2022-03-07 02:56:22 UTC

HMDB ID

HMDB0039864

Secondary Accession Numbers

HMDB39864

Metabolite Identification

Common Name

3-O-beta-D-Galactopyranosylcinnamtannin B1

Description

3-O-beta-D-Galactopyranosylcinnamtannin B1 belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. 3-O-beta-D-Galactopyranosylcinnamtannin B1 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3-O-beta-D-galactopyranosylcinnamtannin B1 has been detected, but not quantified in, cocoa and cocoa products. This could make 3-O-beta-D-galactopyranosylcinnamtannin B1 a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 02241211062D          

 74 84  0  0  0  0            999 V2000
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M  END

HMDB0039864
     RDKit          3D
3-O-beta-D-Galactopyranosylcinnamtannin B1
120130  0  0  0  0  0  0  0  0999 V2000
   -5.9665    0.2652   -1.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    1.4630   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9280    2.3729   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    1.7557   -0.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    1.3139    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241211062D          

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M  END
> <DATABASE_ID>
HMDB0039864

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C3C4=C(OC2(OC2=C3C3=C(C(C(O)C(O3)C3=CC=C(O)C(O)=C3)C3=C(O)C=C(O)C5=C3OC(C(O)C5)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H46O23/c52-15-34-41(65)43(67)44(68)50(69-34)72-49-40-35-28(61)10-19(53)11-32(35)73-51(49,18-3-6-23(56)27(60)9-18)74-33-14-30(63)37-39(42(66)46(71-48(37)38(33)40)17-2-5-22(55)26(59)8-17)36-29(62)13-24(57)20-12-31(64)45(70-47(20)36)16-1-4-21(54)25(58)7-16/h1-11,13-14,31,34,39-46,49-50,52-68H,12,15H2

> <INCHI_KEY>
XIFRPUIQXADIQI-UHFFFAOYSA-N

> <FORMULA>
C51H46O23

> <MOLECULAR_WEIGHT>
1026.8971

> <EXACT_MASS>
1026.242987778

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
99.21964598150706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-21-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19-tetrol

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.140334449333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.014325486138283

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.597666519734386

> <JCHEM_PKA_STRONGEST_BASIC>
-5.217717773419602

> <JCHEM_POLAR_SURFACE_AREA>
399.2900000000001

> <JCHEM_REFRACTIVITY>
249.1179000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-21-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039864
     RDKit          3D
3-O-beta-D-Galactopyranosylcinnamtannin B1
120130  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.804  -6.631   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.341  -7.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.805  -7.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.123  -5.681   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.978  -4.651   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.483  -5.126   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.267  -7.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.412  -6.074   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.879  -6.551   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.200  -8.059   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.054  -9.088   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.588  -8.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.587  -5.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.905  -3.701   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.760  -2.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.299  -3.147   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.666  -8.536   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.021  -9.168   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.249  -1.062   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.178  -2.171   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.316  -1.799   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.737  -0.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.334   0.790   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.823   0.417   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.741  -1.432   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.812  -0.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.309  -0.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.733  -2.171   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.662  -3.288   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.168  -2.913   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.229   0.050   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.652   1.529   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.582   2.638   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.090   2.266   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.230  -2.554   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.605  -3.653   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.005   5.871   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.479   4.423   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.465   3.242   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.980   3.514   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.506   4.962   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.520   6.135   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.014   7.047   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.541   8.498   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.552   9.676   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.978   9.412   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.494   7.964   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.503   6.785   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.969   2.333   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.483   2.602   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.010   4.050   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.024   5.226   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.956  10.596   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.041   4.004   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.732  -6.236   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.079  -1.164   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.718  -0.348   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.005   4.120   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -4.442   0.884   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -8.527   4.317   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       3.009   7.691   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -6.088  -4.770   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.375 -10.596   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       3.905   5.537   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.676   4.202   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.216   4.202   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.987   5.537   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.216   6.870   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       4.676   6.870   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       3.905   2.867   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.987   2.867   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       8.527   5.537   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       6.987   8.205   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       6.216   9.540   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   13                                                  
CONECT    5    4    6   16                                                  
CONECT    6    1    5                                                       
CONECT    7    1    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   63                                                  
CONECT   12    7   11                                                       
CONECT   13    4   14   55                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   56                                                  
CONECT   16    5   15   21                                                  
CONECT   17   10                                                            
CONECT   18    2                                                            
CONECT   19   20   24   25                                                  
CONECT   20   19   21   36                                                  
CONECT   21   16   20   22                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   34                                                  
CONECT   24   19   23                                                       
CONECT   25   19   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   62                                                  
CONECT   30   25   29                                                       
CONECT   31   22   32   57                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   58                                                  
CONECT   34   23   33   39                                                  
CONECT   35   28                                                            
CONECT   36   20                                                            
CONECT   37   38   42   43   58                                             
CONECT   38   37   39   54                                                  
CONECT   39   34   38   40                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   52                                                  
CONECT   42   37   41                                                       
CONECT   43   37   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   53                                                  
CONECT   47   46   48   61                                                  
CONECT   48   43   47                                                       
CONECT   49   40   50   59                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   60                                                  
CONECT   52   41   51                                                       
CONECT   53   46                                                            
CONECT   54   38   64                                                       
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   31                                                            
CONECT   58   33   37                                                       
CONECT   59   49                                                            
CONECT   60   51                                                            
CONECT   61   47                                                            
CONECT   62   29                                                            
CONECT   63   11                                                            
CONECT   64   54   65   69                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   73                                                  
CONECT   69   64   68                                                       
CONECT   70   65                                                            
CONECT   71   66                                                            
CONECT   72   67                                                            
CONECT   73   68   74                                                       
CONECT   74   73                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  168    0
END

COMPND    HMDB0039864
HETATM    1  O1  UNL     1      -5.966   0.265  -1.429  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.105   1.463  -0.717  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.928   2.373  -0.978  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.763   1.756  -0.610  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.811   1.314   0.696  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.676   0.522   0.995  1.00  0.00           O  
HETATM    7  C4  UNL     1      -2.984  -0.782   1.278  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.242  -1.623   0.243  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.498  -3.041   0.578  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.244  -4.046  -0.377  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.766  -3.794  -1.574  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.509  -5.392  -0.060  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.009  -5.737   1.163  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.256  -7.094   1.427  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.254  -4.762   2.088  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.999  -3.443   1.790  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.291  -2.515   2.827  1.00  0.00           O  
HETATM   18  C12 UNL     1      -2.593  -1.265   2.632  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.948  -0.329   3.711  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.988   0.600   4.127  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.256   1.504   5.130  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.499   1.503   5.749  1.00  0.00           C  
HETATM   23  O7  UNL     1      -3.759   2.434   6.773  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.432   0.598   5.342  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.689   0.561   5.936  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.159  -0.308   4.335  1.00  0.00           C  
HETATM   27  O9  UNL     1      -1.219  -1.634   2.746  1.00  0.00           O  
HETATM   28  C19 UNL     1      -0.333  -1.326   1.745  1.00  0.00           C  
HETATM   29  C20 UNL     1       0.996  -1.034   1.945  1.00  0.00           C  
HETATM   30  C21 UNL     1       1.835  -0.727   0.898  1.00  0.00           C  
HETATM   31  O10 UNL     1       3.175  -0.431   1.077  1.00  0.00           O  
HETATM   32  C22 UNL     1       1.350  -0.704  -0.403  1.00  0.00           C  
HETATM   33  C23 UNL     1       0.028  -0.997  -0.590  1.00  0.00           C  
HETATM   34  C24 UNL     1      -0.809  -1.304   0.447  1.00  0.00           C  
HETATM   35  O11 UNL     1      -0.541  -0.993  -1.878  1.00  0.00           O  
HETATM   36  C25 UNL     1       0.139  -0.183  -2.871  1.00  0.00           C  
HETATM   37  C26 UNL     1      -0.464  -0.604  -4.147  1.00  0.00           C  
HETATM   38  C27 UNL     1      -1.863  -0.723  -4.155  1.00  0.00           C  
HETATM   39  C28 UNL     1      -2.572  -1.100  -5.265  1.00  0.00           C  
HETATM   40  C29 UNL     1      -1.916  -1.380  -6.439  1.00  0.00           C  
HETATM   41  O12 UNL     1      -2.627  -1.770  -7.595  1.00  0.00           O  
HETATM   42  C30 UNL     1      -0.547  -1.271  -6.460  1.00  0.00           C  
HETATM   43  O13 UNL     1       0.192  -1.540  -7.622  1.00  0.00           O  
HETATM   44  C31 UNL     1       0.177  -0.885  -5.320  1.00  0.00           C  
HETATM   45  C32 UNL     1       1.597  -0.513  -2.852  1.00  0.00           C  
HETATM   46  O14 UNL     1       2.216   0.343  -3.803  1.00  0.00           O  
HETATM   47  C33 UNL     1       2.229  -0.360  -1.529  1.00  0.00           C  
HETATM   48  C34 UNL     1       3.559  -1.008  -1.417  1.00  0.00           C  
HETATM   49  C35 UNL     1       3.660  -2.361  -1.493  1.00  0.00           C  
HETATM   50  O15 UNL     1       2.559  -3.147  -1.666  1.00  0.00           O  
HETATM   51  C36 UNL     1       4.914  -2.937  -1.389  1.00  0.00           C  
HETATM   52  C37 UNL     1       6.047  -2.184  -1.214  1.00  0.00           C  
HETATM   53  O16 UNL     1       7.294  -2.792  -1.113  1.00  0.00           O  
HETATM   54  C38 UNL     1       5.934  -0.811  -1.139  1.00  0.00           C  
HETATM   55  C39 UNL     1       4.699  -0.210  -1.238  1.00  0.00           C  
HETATM   56  O17 UNL     1       4.607   1.156  -1.160  1.00  0.00           O  
HETATM   57  C40 UNL     1       5.697   2.033  -0.936  1.00  0.00           C  
HETATM   58  C41 UNL     1       5.845   2.422   0.461  1.00  0.00           C  
HETATM   59  C42 UNL     1       4.669   2.752   1.137  1.00  0.00           C  
HETATM   60  C43 UNL     1       4.668   3.135   2.463  1.00  0.00           C  
HETATM   61  C44 UNL     1       5.859   3.205   3.175  1.00  0.00           C  
HETATM   62  O18 UNL     1       5.857   3.596   4.525  1.00  0.00           O  
HETATM   63  C45 UNL     1       7.024   2.883   2.520  1.00  0.00           C  
HETATM   64  O19 UNL     1       8.229   2.948   3.221  1.00  0.00           O  
HETATM   65  C46 UNL     1       6.998   2.501   1.187  1.00  0.00           C  
HETATM   66  C47 UNL     1       6.903   1.368  -1.540  1.00  0.00           C  
HETATM   67  O20 UNL     1       8.006   2.181  -1.606  1.00  0.00           O  
HETATM   68  C48 UNL     1       7.160   0.006  -0.945  1.00  0.00           C  
HETATM   69  C49 UNL     1      -3.914   2.474   1.628  1.00  0.00           C  
HETATM   70  O21 UNL     1      -5.008   2.336   2.461  1.00  0.00           O  
HETATM   71  C50 UNL     1      -3.960   3.751   0.802  1.00  0.00           C  
HETATM   72  O22 UNL     1      -4.045   4.871   1.596  1.00  0.00           O  
HETATM   73  C51 UNL     1      -5.071   3.692  -0.245  1.00  0.00           C  
HETATM   74  O23 UNL     1      -4.795   4.706  -1.170  1.00  0.00           O  
HETATM   75  H1  UNL     1      -6.791  -0.277  -1.397  1.00  0.00           H  
HETATM   76  H2  UNL     1      -6.391   1.349   0.324  1.00  0.00           H  
HETATM   77  H3  UNL     1      -7.024   1.942  -1.202  1.00  0.00           H  
HETATM   78  H4  UNL     1      -4.868   2.549  -2.088  1.00  0.00           H  
HETATM   79  H5  UNL     1      -4.660   0.624   0.873  1.00  0.00           H  
HETATM   80  H6  UNL     1      -4.071  -0.916   1.167  1.00  0.00           H  
HETATM   81  H7  UNL     1      -2.533  -1.347  -0.785  1.00  0.00           H  
HETATM   82  H8  UNL     1      -1.439  -3.491  -2.363  1.00  0.00           H  
HETATM   83  H9  UNL     1      -2.306  -6.163  -0.815  1.00  0.00           H  
HETATM   84  H10 UNL     1      -2.533  -7.676   1.832  1.00  0.00           H  
HETATM   85  H11 UNL     1      -3.657  -5.077   3.057  1.00  0.00           H  
HETATM   86  H12 UNL     1      -1.022   0.592   3.635  1.00  0.00           H  
HETATM   87  H13 UNL     1      -1.515   2.232   5.466  1.00  0.00           H  
HETATM   88  H14 UNL     1      -3.025   3.095   7.040  1.00  0.00           H  
HETATM   89  H15 UNL     1      -6.389  -0.095   5.655  1.00  0.00           H  
HETATM   90  H16 UNL     1      -4.921  -0.999   4.050  1.00  0.00           H  
HETATM   91  H17 UNL     1       1.400  -1.041   2.935  1.00  0.00           H  
HETATM   92  H18 UNL     1       3.616  -0.421   1.965  1.00  0.00           H  
HETATM   93  H19 UNL     1      -0.062   0.892  -2.666  1.00  0.00           H  
HETATM   94  H20 UNL     1      -2.411  -0.504  -3.227  1.00  0.00           H  
HETATM   95  H21 UNL     1      -3.657  -1.181  -5.233  1.00  0.00           H  
HETATM   96  H22 UNL     1      -3.633  -1.838  -7.539  1.00  0.00           H  
HETATM   97  H23 UNL     1      -0.312  -1.821  -8.456  1.00  0.00           H  
HETATM   98  H24 UNL     1       1.239  -0.826  -5.397  1.00  0.00           H  
HETATM   99  H25 UNL     1       1.672  -1.580  -3.226  1.00  0.00           H  
HETATM  100  H26 UNL     1       2.081   1.276  -3.510  1.00  0.00           H  
HETATM  101  H27 UNL     1       2.423   0.765  -1.391  1.00  0.00           H  
HETATM  102  H28 UNL     1       2.633  -4.162  -1.725  1.00  0.00           H  
HETATM  103  H29 UNL     1       4.959  -4.031  -1.454  1.00  0.00           H  
HETATM  104  H30 UNL     1       7.393  -3.795  -1.164  1.00  0.00           H  
HETATM  105  H31 UNL     1       5.491   2.951  -1.530  1.00  0.00           H  
HETATM  106  H32 UNL     1       3.712   2.717   0.632  1.00  0.00           H  
HETATM  107  H33 UNL     1       3.771   3.395   3.007  1.00  0.00           H  
HETATM  108  H34 UNL     1       5.016   3.827   5.005  1.00  0.00           H  
HETATM  109  H35 UNL     1       9.120   2.723   2.799  1.00  0.00           H  
HETATM  110  H36 UNL     1       7.911   2.260   0.711  1.00  0.00           H  
HETATM  111  H37 UNL     1       6.621   1.170  -2.622  1.00  0.00           H  
HETATM  112  H38 UNL     1       8.813   1.622  -1.600  1.00  0.00           H  
HETATM  113  H39 UNL     1       8.016  -0.436  -1.512  1.00  0.00           H  
HETATM  114  H40 UNL     1       7.344   0.015   0.137  1.00  0.00           H  
HETATM  115  H41 UNL     1      -2.971   2.597   2.244  1.00  0.00           H  
HETATM  116  H42 UNL     1      -5.099   3.224   2.934  1.00  0.00           H  
HETATM  117  H43 UNL     1      -3.015   3.816   0.199  1.00  0.00           H  
HETATM  118  H44 UNL     1      -3.497   5.588   1.190  1.00  0.00           H  
HETATM  119  H45 UNL     1      -6.059   3.866   0.185  1.00  0.00           H  
HETATM  120  H46 UNL     1      -5.187   4.400  -2.047  1.00  0.00           H  
CONECT    1    2   75
CONECT    2    3   76   77
CONECT    3    4   73   78
CONECT    4    5
CONECT    5    6   69   79
CONECT    6    7
CONECT    7    8   18   80
CONECT    8    9   34   81
CONECT    9   10   10   16
CONECT   10   11   12
CONECT   11   82
CONECT   12   13   13   83
CONECT   13   14   15
CONECT   14   84
CONECT   15   16   16   85
CONECT   16   17
CONECT   17   18
CONECT   18   19   27
CONECT   19   20   20   26
CONECT   20   21   86
CONECT   21   22   22   87
CONECT   22   23   24
CONECT   23   88
CONECT   24   25   26   26
CONECT   25   89
CONECT   26   90
CONECT   27   28
CONECT   28   29   29   34
CONECT   29   30   91
CONECT   30   31   32   32
CONECT   31   92
CONECT   32   33   47
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   45   93
CONECT   37   38   38   44
CONECT   38   39   94
CONECT   39   40   40   95
CONECT   40   41   42
CONECT   41   96
CONECT   42   43   44   44
CONECT   43   97
CONECT   44   98
CONECT   45   46   47   99
CONECT   46  100
CONECT   47   48  101
CONECT   48   49   49   55
CONECT   49   50   51
CONECT   50  102
CONECT   51   52   52  103
CONECT   52   53   54
CONECT   53  104
CONECT   54   55   55   68
CONECT   55   56
CONECT   56   57
CONECT   57   58   66  105
CONECT   58   59   59   65
CONECT   59   60  106
CONECT   60   61   61  107
CONECT   61   62   63
CONECT   62  108
CONECT   63   64   65   65
CONECT   64  109
CONECT   65  110
CONECT   66   67   68  111
CONECT   67  112
CONECT   68  113  114
CONECT   69   70   71  115
CONECT   70  116
CONECT   71   72   73  117
CONECT   72  118
CONECT   73   74  119
CONECT   74  120
END

HMDB0039864
     RDKit          3D
3-O-beta-D-Galactopyranosylcinnamtannin B1
120130  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-O-b-D-Galactopyranosylcinnamtannin b1	Generator
3-O-Β-D-galactopyranosylcinnamtannin b1	Generator

Chemical Formula

C₅₁H₄₆O₂₃

Average Molecular Weight

1026.8971

Monoisotopic Molecular Weight

1026.242987778

IUPAC Name

5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-21-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19-tetrol

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C3C4=C(OC2(OC2=C3C3=C(C(C(O)C(O3)C3=CC=C(O)C(O)=C3)C3=C(O)C=C(O)C5=C3OC(C(O)C5)C3=CC=C(O)C(O)=C3)C(O)=C2)C2=CC=C(O)C(O)=C2)C=C(O)C=C4O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C51H46O23/c52-15-34-41(65)43(67)44(68)50(69-34)72-49-40-35-28(61)10-19(53)11-32(35)73-51(49,18-3-6-23(56)27(60)9-18)74-33-14-30(63)37-39(42(66)46(71-48(37)38(33)40)17-2-5-22(55)26(59)8-17)36-29(62)13-24(57)20-12-31(64)45(70-47(20)36)16-1-4-21(54)25(58)7-16/h1-11,13-14,31,34,39-46,49-50,52-68H,12,15H2

InChI Key

XIFRPUIQXADIQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039864)

Cellular substructure

Membrane (HMDB: HMDB0039864)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039864)

Source

Exogenous

Food

Food (HMDB: HMDB0039864)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Endogenous

Plant

Plant (HMDB: HMDB0039864)
Theobroma cacao (HMDB: HMDB0039864)

Not Available

Nutrient (HMDB: HMDB0039864)

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	0.64 g/L	ALOGPS
logP	3.22	ALOGPS
logP	3.14	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	399.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	249.12 m³·mol⁻¹	ChemAxon
Polarizability	99.22 Å³	ChemAxon
Number of Rings	11	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
DeepCCS	[M+H]+	310.159	30932474
DeepCCS	[M-H]-	308.435	30932474
DeepCCS	[M-2H]-	342.469	30932474
DeepCCS	[M+Na]+	316.389	30932474
AllCCS	[M+H]+	296.8	32859911
AllCCS	[M+H-H2O]+	297.2	32859911
AllCCS	[M+NH4]+	296.3	32859911
AllCCS	[M+Na]+	296.2	32859911
AllCCS	[M-H]-	291.9	32859911
AllCCS	[M+Na-2H]-	297.6	32859911
AllCCS	[M+HCOO]-	303.8	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 10V, Positive-QTOF	splash10-0ar1-6200001090-5cd26c5993cb56869900	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 20V, Positive-QTOF	splash10-01ot-0400006791-62338460a2f6337c7b85	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 40V, Positive-QTOF	splash10-0002-1601009130-74424f022ff5fbffc060	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 10V, Negative-QTOF	splash10-004i-9300010052-214b308703ee6a5687e0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 20V, Negative-QTOF	splash10-01p9-5940110171-831d6a7c946831ceed45	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 40V, Negative-QTOF	splash10-004i-6840495150-652a1a520e5a16cccb0e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 10V, Positive-QTOF	splash10-05r0-9000000171-f788c446ccd1beff3fc5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 20V, Positive-QTOF	splash10-0690-4100000029-0e5398490c37a7ca028a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 40V, Positive-QTOF	splash10-0gki-6500000139-e03f1fa027ac580e1c97	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 10V, Negative-QTOF	splash10-004i-9000000000-48c858018890a759cd4c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 20V, Negative-QTOF	splash10-004j-9100000055-9c3acf3fc51d7ff08f0e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-beta-D-Galactopyranosylcinnamtannin B1 40V, Negative-QTOF	splash10-056r-3510000292-df097b77c5971c8474a0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

185

FooDB ID

FDB019523

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74029703

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3-O-beta-D-Galactopyranosylcinnamtannin B1 (HMDB0039864)

MOL for HMDB0039864 (3-O-beta-D-Galactopyranosylcinnamtannin B1)

3D MOL for HMDB0039864 (3-O-beta-D-Galactopyranosylcinnamtannin B1)

3D SDF for HMDB0039864 (3-O-beta-D-Galactopyranosylcinnamtannin B1)

3D-SDF for HMDB0039864 (3-O-beta-D-Galactopyranosylcinnamtannin B1)

PDB for HMDB0039864 (3-O-beta-D-Galactopyranosylcinnamtannin B1)

3D PDB for HMDB0039864 (3-O-beta-D-Galactopyranosylcinnamtannin B1)

SMILES for HMDB0039864 (3-O-beta-D-Galactopyranosylcinnamtannin B1)

INCHI for HMDB0039864 (3-O-beta-D-Galactopyranosylcinnamtannin B1)

Structure for HMDB0039864 (3-O-beta-D-Galactopyranosylcinnamtannin B1)

3D Structure for HMDB0039864 (3-O-beta-D-Galactopyranosylcinnamtannin B1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra