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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:24:04 UTC

Update Date

2022-03-07 02:56:22 UTC

HMDB ID

HMDB0039863

Secondary Accession Numbers

HMDB39863

Metabolite Identification

Common Name

3-O-alpha-L-Arabinopyranosylcinnamtannin B1

Description

3-O-alpha-L-Arabinopyranosylcinnamtannin 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-alpha-L-Arabinopyranosylcinnamtannin B1 has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 3-O-alpha-L-arabinopyranosylcinnamtannin B1 a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-O-alpha-L-Arabinopyranosylcinnamtannin B1.

Structure

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


  Mrv0541 02241210572D          

 72 82  0  0  0  0            999 V2000
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M  END

HMDB0039863
     RDKit          3D
3-O-alpha-L-Arabinopyranosylcinnamtannin B1
116126  0  0  0  0  0  0  0  0999 V2000
   -2.7148   -6.2197    1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -4.8870    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -4.6615   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241210572D          

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M  END
> <DATABASE_ID>
HMDB0039863

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(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)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2

> <INCHI_KEY>
QWIMQWJUSBZQGZ-UHFFFAOYSA-N

> <FORMULA>
C50H44O22

> <MOLECULAR_WEIGHT>
996.8712

> <EXACT_MASS>
996.232423092

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
96.42547051045769

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <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-trihydroxyoxan-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>
3.33

> <JCHEM_LOGP>
3.7706693913333336

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.014325487969362

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.59766652113568

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2177177725416835

> <JCHEM_POLAR_SURFACE_AREA>
379.06000000000006

> <JCHEM_REFRACTIVITY>
243.1554000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-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-trihydroxyoxan-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

$$$$

HMDB0039863
     RDKit          3D
3-O-alpha-L-Arabinopyranosylcinnamtannin B1
116126  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                                  
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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
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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
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                                                       
CONECT   69   64   68                                                       
CONECT   70   65                                                            
CONECT   71   66                                                            
CONECT   72   67                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  164    0
END

COMPND    HMDB0039863
HETATM    1  O1  UNL     1      -2.715  -6.220   1.733  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.681  -4.887   1.314  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.442  -4.661  -0.025  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.395  -3.364  -0.502  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.158  -3.174  -1.852  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.588  -2.340   0.382  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.829  -2.574   1.725  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.877  -3.861   2.207  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.012  -1.442   2.509  1.00  0.00           O  
HETATM   10  C7  UNL     1      -3.692  -0.271   2.016  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.943  -0.076   2.748  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.131   0.948   3.639  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.307   1.139   4.327  1.00  0.00           C  
HETATM   14  C11 UNL     1      -7.377   0.256   4.121  1.00  0.00           C  
HETATM   15  O4  UNL     1      -8.557   0.466   4.825  1.00  0.00           O  
HETATM   16  C12 UNL     1      -7.193  -0.778   3.225  1.00  0.00           C  
HETATM   17  O5  UNL     1      -8.225  -1.665   2.998  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.998  -0.932   2.556  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.826   0.870   2.227  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.582   0.722   1.613  1.00  0.00           C  
HETATM   21  C15 UNL     1      -0.479   1.431   2.060  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.750   1.281   1.452  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.849   1.972   1.880  1.00  0.00           O  
HETATM   24  C17 UNL     1       0.907   0.412   0.373  1.00  0.00           C  
HETATM   25  C18 UNL     1      -0.175  -0.290  -0.072  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.435  -0.134   0.552  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.549  -0.926  -0.032  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.858  -0.318   0.509  1.00  0.00           C  
HETATM   29  O8  UNL     1      -3.868   0.991   0.052  1.00  0.00           O  
HETATM   30  C22 UNL     1      -4.899   1.328  -0.776  1.00  0.00           C  
HETATM   31  O9  UNL     1      -4.330   1.819  -1.962  1.00  0.00           O  
HETATM   32  C23 UNL     1      -5.255   2.195  -2.904  1.00  0.00           C  
HETATM   33  C24 UNL     1      -6.094   3.380  -2.458  1.00  0.00           C  
HETATM   34  O10 UNL     1      -7.429   2.991  -2.409  1.00  0.00           O  
HETATM   35  C25 UNL     1      -5.646   3.719  -1.046  1.00  0.00           C  
HETATM   36  O11 UNL     1      -4.376   4.275  -1.031  1.00  0.00           O  
HETATM   37  C26 UNL     1      -5.656   2.500  -0.145  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.122   2.886   1.070  1.00  0.00           O  
HETATM   39  O13 UNL     1      -0.033  -1.174  -1.159  1.00  0.00           O  
HETATM   40  C27 UNL     1       1.308  -1.685  -1.295  1.00  0.00           C  
HETATM   41  C28 UNL     1       1.394  -2.775  -2.247  1.00  0.00           C  
HETATM   42  C29 UNL     1       1.113  -4.061  -1.758  1.00  0.00           C  
HETATM   43  C30 UNL     1       1.139  -5.185  -2.519  1.00  0.00           C  
HETATM   44  C31 UNL     1       1.456  -5.083  -3.851  1.00  0.00           C  
HETATM   45  O14 UNL     1       1.480  -6.219  -4.618  1.00  0.00           O  
HETATM   46  C32 UNL     1       1.741  -3.824  -4.377  1.00  0.00           C  
HETATM   47  O15 UNL     1       2.055  -3.746  -5.715  1.00  0.00           O  
HETATM   48  C33 UNL     1       1.704  -2.709  -3.571  1.00  0.00           C  
HETATM   49  C34 UNL     1       2.184  -0.486  -1.549  1.00  0.00           C  
HETATM   50  O16 UNL     1       3.479  -0.952  -1.786  1.00  0.00           O  
HETATM   51  C35 UNL     1       2.220   0.283  -0.237  1.00  0.00           C  
HETATM   52  C36 UNL     1       3.006   1.531  -0.317  1.00  0.00           C  
HETATM   53  C37 UNL     1       2.630   2.592  -1.106  1.00  0.00           C  
HETATM   54  O17 UNL     1       1.466   2.475  -1.857  1.00  0.00           O  
HETATM   55  C38 UNL     1       3.329   3.780  -1.211  1.00  0.00           C  
HETATM   56  C39 UNL     1       4.504   3.871  -0.440  1.00  0.00           C  
HETATM   57  O18 UNL     1       5.193   5.089  -0.568  1.00  0.00           O  
HETATM   58  C40 UNL     1       4.913   2.848   0.355  1.00  0.00           C  
HETATM   59  C41 UNL     1       4.193   1.697   0.425  1.00  0.00           C  
HETATM   60  O19 UNL     1       4.610   0.664   1.224  1.00  0.00           O  
HETATM   61  C42 UNL     1       5.828   0.676   1.909  1.00  0.00           C  
HETATM   62  C43 UNL     1       6.975   0.354   1.024  1.00  0.00           C  
HETATM   63  C44 UNL     1       8.239   0.891   1.211  1.00  0.00           C  
HETATM   64  C45 UNL     1       9.312   0.619   0.379  1.00  0.00           C  
HETATM   65  C46 UNL     1       9.128  -0.225  -0.691  1.00  0.00           C  
HETATM   66  O20 UNL     1      10.209  -0.500  -1.531  1.00  0.00           O  
HETATM   67  C47 UNL     1       7.895  -0.786  -0.925  1.00  0.00           C  
HETATM   68  O21 UNL     1       7.705  -1.643  -2.011  1.00  0.00           O  
HETATM   69  C48 UNL     1       6.838  -0.499  -0.079  1.00  0.00           C  
HETATM   70  C49 UNL     1       6.040   2.112   2.384  1.00  0.00           C  
HETATM   71  O22 UNL     1       4.882   2.507   3.099  1.00  0.00           O  
HETATM   72  C50 UNL     1       6.161   3.027   1.159  1.00  0.00           C  
HETATM   73  H1  UNL     1      -1.889  -6.703   2.046  1.00  0.00           H  
HETATM   74  H2  UNL     1      -2.287  -5.484  -0.732  1.00  0.00           H  
HETATM   75  H3  UNL     1      -2.024  -3.959  -2.460  1.00  0.00           H  
HETATM   76  H4  UNL     1      -3.065  -4.026   3.252  1.00  0.00           H  
HETATM   77  H5  UNL     1      -4.325   1.659   3.830  1.00  0.00           H  
HETATM   78  H6  UNL     1      -6.485   1.935   5.032  1.00  0.00           H  
HETATM   79  H7  UNL     1      -9.383  -0.069   4.781  1.00  0.00           H  
HETATM   80  H8  UNL     1      -9.095  -1.554   3.479  1.00  0.00           H  
HETATM   81  H9  UNL     1      -5.888  -1.751   1.864  1.00  0.00           H  
HETATM   82  H10 UNL     1      -0.639   2.090   2.892  1.00  0.00           H  
HETATM   83  H11 UNL     1       1.914   2.625   2.622  1.00  0.00           H  
HETATM   84  H12 UNL     1      -2.543  -0.817  -1.145  1.00  0.00           H  
HETATM   85  H13 UNL     1      -4.717  -0.914   0.169  1.00  0.00           H  
HETATM   86  H14 UNL     1      -5.599   0.501  -1.012  1.00  0.00           H  
HETATM   87  H15 UNL     1      -4.665   2.553  -3.788  1.00  0.00           H  
HETATM   88  H16 UNL     1      -5.863   1.351  -3.298  1.00  0.00           H  
HETATM   89  H17 UNL     1      -5.917   4.288  -3.073  1.00  0.00           H  
HETATM   90  H18 UNL     1      -7.893   3.097  -3.281  1.00  0.00           H  
HETATM   91  H19 UNL     1      -6.367   4.444  -0.621  1.00  0.00           H  
HETATM   92  H20 UNL     1      -4.339   5.106  -0.487  1.00  0.00           H  
HETATM   93  H21 UNL     1      -6.711   2.168   0.045  1.00  0.00           H  
HETATM   94  H22 UNL     1      -5.442   3.818   1.275  1.00  0.00           H  
HETATM   95  H23 UNL     1       1.665  -2.078  -0.289  1.00  0.00           H  
HETATM   96  H24 UNL     1       0.855  -4.183  -0.702  1.00  0.00           H  
HETATM   97  H25 UNL     1       0.908  -6.147  -2.056  1.00  0.00           H  
HETATM   98  H26 UNL     1       1.273  -7.115  -4.216  1.00  0.00           H  
HETATM   99  H27 UNL     1       2.261  -2.874  -6.130  1.00  0.00           H  
HETATM  100  H28 UNL     1       1.925  -1.753  -3.998  1.00  0.00           H  
HETATM  101  H29 UNL     1       1.755   0.071  -2.380  1.00  0.00           H  
HETATM  102  H30 UNL     1       3.759  -0.935  -2.717  1.00  0.00           H  
HETATM  103  H31 UNL     1       2.811  -0.404   0.448  1.00  0.00           H  
HETATM  104  H32 UNL     1       1.156   3.211  -2.437  1.00  0.00           H  
HETATM  105  H33 UNL     1       3.005   4.591  -1.842  1.00  0.00           H  
HETATM  106  H34 UNL     1       6.041   5.260  -0.064  1.00  0.00           H  
HETATM  107  H35 UNL     1       5.804   0.018   2.807  1.00  0.00           H  
HETATM  108  H36 UNL     1       8.430   1.566   2.048  1.00  0.00           H  
HETATM  109  H37 UNL     1      10.284   1.093   0.603  1.00  0.00           H  
HETATM  110  H38 UNL     1      11.133  -0.073  -1.347  1.00  0.00           H  
HETATM  111  H39 UNL     1       8.422  -1.882  -2.649  1.00  0.00           H  
HETATM  112  H40 UNL     1       5.847  -0.926  -0.230  1.00  0.00           H  
HETATM  113  H41 UNL     1       6.865   2.203   3.078  1.00  0.00           H  
HETATM  114  H42 UNL     1       4.720   1.922   3.879  1.00  0.00           H  
HETATM  115  H43 UNL     1       6.136   4.068   1.576  1.00  0.00           H  
HETATM  116  H44 UNL     1       7.060   2.878   0.578  1.00  0.00           H  
CONECT    1    2   73
CONECT    2    3    3    8
CONECT    3    4   74
CONECT    4    5    6    6
CONECT    5   75
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    8   76
CONECT    9   10
CONECT   10   11   19   28
CONECT   11   12   12   18
CONECT   12   13   77
CONECT   13   14   14   78
CONECT   14   15   16
CONECT   15   79
CONECT   16   17   18   18
CONECT   17   80
CONECT   18   81
CONECT   19   20
CONECT   20   21   21   26
CONECT   21   22   82
CONECT   22   23   24   24
CONECT   23   83
CONECT   24   25   51
CONECT   25   26   26   39
CONECT   26   27
CONECT   27   28   84
CONECT   28   29   85
CONECT   29   30
CONECT   30   31   37   86
CONECT   31   32
CONECT   32   33   87   88
CONECT   33   34   35   89
CONECT   34   90
CONECT   35   36   37   91
CONECT   36   92
CONECT   37   38   93
CONECT   38   94
CONECT   39   40
CONECT   40   41   49   95
CONECT   41   42   42   48
CONECT   42   43   96
CONECT   43   44   44   97
CONECT   44   45   46
CONECT   45   98
CONECT   46   47   48   48
CONECT   47   99
CONECT   48  100
CONECT   49   50   51  101
CONECT   50  102
CONECT   51   52  103
CONECT   52   53   53   59
CONECT   53   54   55
CONECT   54  104
CONECT   55   56   56  105
CONECT   56   57   58
CONECT   57  106
CONECT   58   59   59   72
CONECT   59   60
CONECT   60   61
CONECT   61   62   70  107
CONECT   62   63   63   69
CONECT   63   64  108
CONECT   64   65   65  109
CONECT   65   66   67
CONECT   66  110
CONECT   67   68   69   69
CONECT   68  111
CONECT   69  112
CONECT   70   71   72  113
CONECT   71  114
CONECT   72  115  116
END

HMDB0039863
     RDKit          3D
3-O-alpha-L-Arabinopyranosylcinnamtannin B1
116126  0  0  0  0  0  0  0  0999 V2000
   -2.7148   -6.2197    1.7325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808   -4.8870    1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4419   -4.6615   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -3.3643   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -3.1744   -1.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -2.3399    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -2.5740    1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770   -3.8609    2.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -1.4422    2.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -0.2708    2.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9428   -0.0757    2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1312    0.9476    3.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072    1.1386    4.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3775    0.2562    4.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5573    0.4664    4.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1934   -0.7778    3.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-O-a-L-Arabinopyranosylcinnamtannin b1	Generator
3-O-Α-L-arabinopyranosylcinnamtannin b1	Generator

Chemical Formula

C₅₀H₄₄O₂₂

Average Molecular Weight

996.8712

Monoisotopic Molecular Weight

996.232423092

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-trihydroxyoxan-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

OC1COC(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)C1O

InChI Identifier

InChI=1S/C50H44O22/c51-19-10-28(59)35-33(11-19)71-50(18-3-6-23(54)27(58)9-18)48(70-49-43(66)41(64)32(63)15-67-49)40(35)38-34(72-50)14-30(61)37-39(42(65)45(69-47(37)38)17-2-5-22(53)26(57)8-17)36-29(60)13-24(55)20-12-31(62)44(68-46(20)36)16-1-4-21(52)25(56)7-16/h1-11,13-14,31-32,39-45,48-49,51-66H,12,15H2

InChI Key

QWIMQWJUSBZQGZ-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

Substituents

B-type proanthocyanidin
A-type proanthocyanidin
Proanthocyanidin
Bi- and polyflavonoid skeleton
Catechin
Pyranoflavonoid
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Pyranochromene
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Catechol
Phenol
Ketal
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Ether
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039863)
Cell membrane (HMDB: HMDB0039863)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039863)

Source

Exogenous

Exogenous (HMDB: HMDB0039863)

Food

Food (HMDB: HMDB0039863)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Cocoa and cocoa products (FooDB: FOOD00860)

Endogenous

Plant

Plant (HMDB: HMDB0039863)
Theobroma cacao (HMDB: HMDB0039863)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039863)

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	0.53 g/L	ALOGPS
logP	3.33	ALOGPS
logP	3.77	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	379.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	243.16 m³·mol⁻¹	ChemAxon
Polarizability	96.43 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]+	310.942	30932474
DeepCCS	[M-H]-	309.219	30932474
DeepCCS	[M-2H]-	343.252	30932474
DeepCCS	[M+Na]+	317.271	30932474
AllCCS	[M+H]+	294.2	32859911
AllCCS	[M+H-H2O]+	294.6	32859911
AllCCS	[M+NH4]+	293.8	32859911
AllCCS	[M+Na]+	293.7	32859911
AllCCS	[M-H]-	290.6	32859911
AllCCS	[M+Na-2H]-	296.1	32859911
AllCCS	[M+HCOO]-	302.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.42 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5414 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.33 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	265.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1459.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	141.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	135.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	139.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	113.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	531.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	454.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1067.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	747.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	413.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1309.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	410.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	700.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	617.9 seconds	40023050

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-alpha-L-Arabinopyranosylcinnamtannin B1 10V, Positive-QTOF	splash10-00mk-0200001095-0fc70064bb27dc346efc	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-alpha-L-Arabinopyranosylcinnamtannin B1 20V, Positive-QTOF	splash10-00ke-0500016691-6250e311331a708e1523	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-alpha-L-Arabinopyranosylcinnamtannin B1 40V, Positive-QTOF	splash10-0002-0600009131-8f962aa44e8189b09e05	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-alpha-L-Arabinopyranosylcinnamtannin B1 10V, Negative-QTOF	splash10-0002-0300010069-2dadd38dd4c2ad23069a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-alpha-L-Arabinopyranosylcinnamtannin B1 20V, Negative-QTOF	splash10-01pa-0930110172-7b7d631dd57ff9ca9907	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-alpha-L-Arabinopyranosylcinnamtannin B1 40V, Negative-QTOF	splash10-0095-7740394221-52c8328f3fd214b1b7ad	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-alpha-L-Arabinopyranosylcinnamtannin B1 10V, Negative-QTOF	splash10-052b-0100000009-f6b1d95bf893671d4128	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-alpha-L-Arabinopyranosylcinnamtannin B1 20V, Negative-QTOF	splash10-054k-6200000089-713b9c3d54e036cb73f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-alpha-L-Arabinopyranosylcinnamtannin B1 40V, Negative-QTOF	splash10-0a4l-6710000079-0c062a4bdd21f1cc29e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-alpha-L-Arabinopyranosylcinnamtannin B1 10V, Positive-QTOF	splash10-0002-0000000098-d1a23628e70c92f85531	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-alpha-L-Arabinopyranosylcinnamtannin B1 20V, Positive-QTOF	splash10-014j-0200000269-0d44bd37c936e26659d9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-O-alpha-L-Arabinopyranosylcinnamtannin B1 40V, Positive-QTOF	splash10-006t-3500010459-c1beeee6d4885328b87e	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

Not Available

FooDB ID

FDB019522

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propylene glycol alginate

METLIN ID

Not Available

PubChem Compound

73157207

PDB ID

Not Available

ChEBI ID

191762

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-alpha-L-Arabinopyranosylcinnamtannin B1 (HMDB0039863)

MOL for HMDB0039863 (3-O-alpha-L-Arabinopyranosylcinnamtannin B1)

3D MOL for HMDB0039863 (3-O-alpha-L-Arabinopyranosylcinnamtannin B1)

3D SDF for HMDB0039863 (3-O-alpha-L-Arabinopyranosylcinnamtannin B1)

3D-SDF for HMDB0039863 (3-O-alpha-L-Arabinopyranosylcinnamtannin B1)

PDB for HMDB0039863 (3-O-alpha-L-Arabinopyranosylcinnamtannin B1)

3D PDB for HMDB0039863 (3-O-alpha-L-Arabinopyranosylcinnamtannin B1)

SMILES for HMDB0039863 (3-O-alpha-L-Arabinopyranosylcinnamtannin B1)

INCHI for HMDB0039863 (3-O-alpha-L-Arabinopyranosylcinnamtannin B1)

Structure for HMDB0039863 (3-O-alpha-L-Arabinopyranosylcinnamtannin B1)

3D Structure for HMDB0039863 (3-O-alpha-L-Arabinopyranosylcinnamtannin B1)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra