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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:59:39 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040453

Secondary Accession Numbers

HMDB40453

Metabolite Identification

Common Name

Theaflavonin

Description

Theaflavonin belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom. Theaflavonin has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make theaflavonin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theaflavonin.

Structure

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


  Mrv0541 02241217562D          

 67 74  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
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 62 63  1  0  0  0  0
M  END

HMDB0040453
     RDKit          3D
Theaflavonin
103110  0  0  0  0  0  0  0  0999 V2000
    1.5203    3.1037   -0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    2.5595    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    1.2271   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.5424   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.5900   -2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.2852   -2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -0.0880   -3.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9373   -0.9249   -3.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
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 67103  1  0
M  END


  Mrv0541 02241217562D          

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M  END
> <DATABASE_ID>
HMDB0040453

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39,43-58,60-61H,9-10H2

> <INCHI_KEY>
LUYANQLLUZLLRS-UHFFFAOYSA-N

> <FORMULA>
C43H36O24

> <MOLECULAR_WEIGHT>
936.7315

> <EXACT_MASS>
936.15965208

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
86.0528288206287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.301724505666665

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.682266572462004

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.412933715229404

> <JCHEM_PKA_STRONGEST_BASIC>
-5.196085608578756

> <JCHEM_POLAR_SURFACE_AREA>
424.2000000000001

> <JCHEM_REFRACTIVITY>
222.0799

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040453
     RDKit          3D
Theaflavonin
103110  0  0  0  0  0  0  0  0999 V2000
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    6.1638    3.0259    3.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    2.7963    1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    1.2268   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7795    2.7557   -4.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    3.9833   -3.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221    3.6976   -3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    2.8826   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    5.0399   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6707    3.1553    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6098    1.7696    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -6.043   4.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.043   3.162   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.710   2.391   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.379   3.162   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.379   4.703   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.710   5.472   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.046   2.391   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.715   3.162   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.715   4.703   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.046   5.472   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.710   7.013   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -7.379   2.391   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.620   5.472   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.956   3.162   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.620   2.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.620   0.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.956   0.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.289   0.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.289   2.391   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.620   3.162   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.620   0.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.715   0.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.046   0.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.379   0.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.379  -1.462   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.046  -2.235   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.715  -1.462   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.140   1.934   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.710   0.850   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.710  -2.235   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.289  -0.691   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.162   5.472   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.932   4.136   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.932   6.807   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.474   6.807   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.244   8.141   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.474   9.474   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.932   9.474   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.162   8.141   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.162  10.810   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.244  10.810   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.786   8.141   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.715  -2.337   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.715  -3.879   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.049  -4.650   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.379  -3.879   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.379  -2.337   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.049  -1.567   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.713  -4.650   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.043  -3.879   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.043  -2.337   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.713  -1.567   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.049  -6.191   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.379  -1.567   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.615  -4.650   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.615  -6.191   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.948  -6.961   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.948  -8.500   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.615  -9.268   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.715  -8.500   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.715  -6.961   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.049  -9.268   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       3.379  -8.500   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.615 -10.810   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -3.284  -9.268   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -3.284  -6.191   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.713  -6.191   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   11                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    5    9                                                       
CONECT   11    6                                                            
CONECT   12    2                                                            
CONECT   13    9   32                                                       
CONECT   14   19   15                                                       
CONECT   15    8   14   16                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   31                                                  
CONECT   18   17   19   21                                                  
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   16   23   27                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   22   26   43                                                  
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   25                                                            
CONECT   31   17                                                            
CONECT   32   13   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   34   38                                                       
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   27   44   48                                                  
CONECT   44   43   45   55                                                  
CONECT   45   44   46   53                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   48   52                                                  
CONECT   48   43   47                                                       
CONECT   49   46   50   67                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   47   51                                                       
CONECT   53   45                                                            
CONECT   54   51                                                            
CONECT   55   44   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   66                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   62                                                  
CONECT   61   56   60                                                       
CONECT   62   60   63                                                       
CONECT   63   62                                                            
CONECT   64   59                                                            
CONECT   65   58                                                            
CONECT   66   57                                                            
CONECT   67   49                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

COMPND    HMDB0040453
HETATM    1  O1  UNL     1       1.520   3.104  -0.311  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.491   2.560   0.299  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.673   1.227  -0.023  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.856   0.542  -0.936  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.636   0.590  -2.321  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.777  -0.285  -2.293  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.841  -0.088  -3.150  1.00  0.00           C  
HETATM    8  O3  UNL     1       4.866   0.943  -4.079  1.00  0.00           O  
HETATM    9  C6  UNL     1       5.937  -0.925  -3.114  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.002  -1.992  -2.212  1.00  0.00           C  
HETATM   11  O4  UNL     1       7.080  -2.840  -2.155  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.931  -2.177  -1.362  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.837  -1.346  -1.395  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.810  -1.545  -0.557  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.487  -0.860  -0.694  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.857  -1.250   0.538  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.155  -0.564   1.697  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.742  -0.974   2.953  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.052  -0.266   4.096  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.014  -2.138   3.087  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.399  -2.513   4.348  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.327  -2.839   1.945  1.00  0.00           C  
HETATM   23  O8  UNL     1      -1.091  -4.040   2.052  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.084  -2.413   0.722  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.378  -3.095  -0.468  1.00  0.00           C  
HETATM   26  C18 UNL     1      -1.642  -2.842  -0.944  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.796  -2.264  -0.244  1.00  0.00           C  
HETATM   28  O9  UNL     1      -3.384  -2.984   0.719  1.00  0.00           O  
HETATM   29  C20 UNL     1      -4.392  -2.704   1.441  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.925  -3.526   2.413  1.00  0.00           C  
HETATM   31  C22 UNL     1      -6.013  -3.145   3.141  1.00  0.00           C  
HETATM   32  O10 UNL     1      -6.561  -3.957   4.119  1.00  0.00           O  
HETATM   33  C23 UNL     1      -6.621  -1.916   2.930  1.00  0.00           C  
HETATM   34  C24 UNL     1      -6.093  -1.103   1.968  1.00  0.00           C  
HETATM   35  O11 UNL     1      -6.703   0.140   1.743  1.00  0.00           O  
HETATM   36  C25 UNL     1      -4.991  -1.456   1.210  1.00  0.00           C  
HETATM   37  C26 UNL     1      -4.481  -0.634   0.255  1.00  0.00           C  
HETATM   38  O12 UNL     1      -5.010   0.467   0.040  1.00  0.00           O  
HETATM   39  C27 UNL     1      -3.352  -1.068  -0.477  1.00  0.00           C  
HETATM   40  O13 UNL     1      -2.923  -0.183  -1.403  1.00  0.00           O  
HETATM   41  C28 UNL     1      -1.863   0.739  -1.330  1.00  0.00           C  
HETATM   42  O14 UNL     1      -1.831   1.583  -2.438  1.00  0.00           O  
HETATM   43  C29 UNL     1      -3.025   2.326  -2.485  1.00  0.00           C  
HETATM   44  C30 UNL     1      -2.951   3.259  -3.657  1.00  0.00           C  
HETATM   45  O15 UNL     1      -4.116   4.035  -3.770  1.00  0.00           O  
HETATM   46  C31 UNL     1      -3.221   3.120  -1.224  1.00  0.00           C  
HETATM   47  O16 UNL     1      -3.308   4.497  -1.568  1.00  0.00           O  
HETATM   48  C32 UNL     1      -2.120   2.930  -0.244  1.00  0.00           C  
HETATM   49  O17 UNL     1      -2.298   3.584   0.978  1.00  0.00           O  
HETATM   50  C33 UNL     1      -1.785   1.493  -0.036  1.00  0.00           C  
HETATM   51  O18 UNL     1      -2.359   0.886   1.051  1.00  0.00           O  
HETATM   52  C34 UNL     1      -1.935  -3.426  -2.204  1.00  0.00           C  
HETATM   53  C35 UNL     1      -1.039  -4.192  -2.895  1.00  0.00           C  
HETATM   54  O19 UNL     1      -1.363  -4.748  -4.132  1.00  0.00           O  
HETATM   55  C36 UNL     1       0.218  -4.433  -2.379  1.00  0.00           C  
HETATM   56  O20 UNL     1       1.147  -5.209  -3.058  1.00  0.00           O  
HETATM   57  C37 UNL     1       0.531  -3.877  -1.158  1.00  0.00           C  
HETATM   58  O21 UNL     1       1.821  -4.181  -0.667  1.00  0.00           O  
HETATM   59  C38 UNL     1       3.282   3.335   1.225  1.00  0.00           C  
HETATM   60  C39 UNL     1       3.018   4.680   1.456  1.00  0.00           C  
HETATM   61  C40 UNL     1       3.759   5.445   2.329  1.00  0.00           C  
HETATM   62  O22 UNL     1       3.475   6.790   2.542  1.00  0.00           O  
HETATM   63  C41 UNL     1       4.815   4.888   3.025  1.00  0.00           C  
HETATM   64  O23 UNL     1       5.574   5.658   3.915  1.00  0.00           O  
HETATM   65  C42 UNL     1       5.098   3.548   2.812  1.00  0.00           C  
HETATM   66  O24 UNL     1       6.164   3.026   3.527  1.00  0.00           O  
HETATM   67  C43 UNL     1       4.334   2.796   1.923  1.00  0.00           C  
HETATM   68  H1  UNL     1       1.043   1.227  -1.203  1.00  0.00           H  
HETATM   69  H2  UNL     1       1.927   0.315  -3.102  1.00  0.00           H  
HETATM   70  H3  UNL     1       2.925   1.639  -2.427  1.00  0.00           H  
HETATM   71  H4  UNL     1       5.613   1.115  -4.707  1.00  0.00           H  
HETATM   72  H5  UNL     1       6.791  -0.810  -3.762  1.00  0.00           H  
HETATM   73  H6  UNL     1       7.107  -3.594  -1.503  1.00  0.00           H  
HETATM   74  H7  UNL     1       4.934  -2.986  -0.654  1.00  0.00           H  
HETATM   75  H8  UNL     1       1.034  -1.226  -1.629  1.00  0.00           H  
HETATM   76  H9  UNL     1       1.751   0.351   1.718  1.00  0.00           H  
HETATM   77  H10 UNL     1       1.605   0.595   4.057  1.00  0.00           H  
HETATM   78  H11 UNL     1      -0.935  -3.323   4.553  1.00  0.00           H  
HETATM   79  H12 UNL     1      -1.382  -4.331   2.959  1.00  0.00           H  
HETATM   80  H13 UNL     1      -4.476  -4.480   2.595  1.00  0.00           H  
HETATM   81  H14 UNL     1      -7.286  -4.630   3.949  1.00  0.00           H  
HETATM   82  H15 UNL     1      -7.469  -1.649   3.512  1.00  0.00           H  
HETATM   83  H16 UNL     1      -7.521   0.406   2.295  1.00  0.00           H  
HETATM   84  H17 UNL     1      -0.956   0.094  -1.341  1.00  0.00           H  
HETATM   85  H18 UNL     1      -3.902   1.652  -2.653  1.00  0.00           H  
HETATM   86  H19 UNL     1      -2.780   2.756  -4.625  1.00  0.00           H  
HETATM   87  H20 UNL     1      -2.111   3.983  -3.530  1.00  0.00           H  
HETATM   88  H21 UNL     1      -4.822   3.698  -3.148  1.00  0.00           H  
HETATM   89  H22 UNL     1      -4.214   2.883  -0.805  1.00  0.00           H  
HETATM   90  H23 UNL     1      -3.201   5.040  -0.735  1.00  0.00           H  
HETATM   91  H24 UNL     1      -1.187   3.397  -0.713  1.00  0.00           H  
HETATM   92  H25 UNL     1      -1.671   3.155   1.625  1.00  0.00           H  
HETATM   93  H26 UNL     1      -0.652   1.468   0.253  1.00  0.00           H  
HETATM   94  H27 UNL     1      -2.943   1.444   1.581  1.00  0.00           H  
HETATM   95  H28 UNL     1      -2.907  -3.267  -2.643  1.00  0.00           H  
HETATM   96  H29 UNL     1      -0.712  -5.311  -4.645  1.00  0.00           H  
HETATM   97  H30 UNL     1       2.043  -5.376  -2.670  1.00  0.00           H  
HETATM   98  H31 UNL     1       2.181  -3.920   0.209  1.00  0.00           H  
HETATM   99  H32 UNL     1       2.184   5.121   0.906  1.00  0.00           H  
HETATM  100  H33 UNL     1       4.021   7.321   3.174  1.00  0.00           H  
HETATM  101  H34 UNL     1       6.337   5.210   4.398  1.00  0.00           H  
HETATM  102  H35 UNL     1       6.461   2.074   3.454  1.00  0.00           H  
HETATM  103  H36 UNL     1       4.610   1.770   1.814  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   59
CONECT    3    4
CONECT    4    5   15   68
CONECT    5    6   69   70
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   71
CONECT    9   10   10   72
CONECT   10   11   12
CONECT   11   73
CONECT   12   13   13   74
CONECT   13   14
CONECT   14   15
CONECT   15   16   75
CONECT   16   17   17   24
CONECT   17   18   76
CONECT   18   19   20   20
CONECT   19   77
CONECT   20   21   22
CONECT   21   78
CONECT   22   23   24   24
CONECT   23   79
CONECT   24   25
CONECT   25   26   57   57
CONECT   26   27   52   52
CONECT   27   28   39   39
CONECT   28   29
CONECT   29   30   30   36
CONECT   30   31   80
CONECT   31   32   33   33
CONECT   32   81
CONECT   33   34   82
CONECT   34   35   36   36
CONECT   35   83
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40
CONECT   40   41
CONECT   41   42   50   84
CONECT   42   43
CONECT   43   44   46   85
CONECT   44   45   86   87
CONECT   45   88
CONECT   46   47   48   89
CONECT   47   90
CONECT   48   49   50   91
CONECT   49   92
CONECT   50   51   93
CONECT   51   94
CONECT   52   53   95
CONECT   53   54   55   55
CONECT   54   96
CONECT   55   56   57
CONECT   56   97
CONECT   57   58
CONECT   58   98
CONECT   59   60   60   67
CONECT   60   61   99
CONECT   61   62   63   63
CONECT   62  100
CONECT   63   64   65
CONECT   64  101
CONECT   65   66   67   67
CONECT   66  102
CONECT   67  103
END

HMDB0040453
     RDKit          3D
Theaflavonin
103110  0  0  0  0  0  0  0  0999 V2000
    1.5203    3.1037   -0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    2.5595    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    1.2271   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.5424   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362    0.5900   -2.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.2852   -2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8407   -0.0880   -3.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658    0.9433   -4.0786 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -0.9249   -3.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0022   -1.9924   -2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801   -2.8399   -2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312   -2.1765   -1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -1.3457   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -1.5455   -0.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -0.8604   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -1.2502    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -0.5638    1.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.9742    2.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -0.2660    4.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0144   -2.1380    3.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -2.5133    4.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3274   -2.8389    1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -4.0405    2.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -2.4127    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -3.0950   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -2.8421   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -2.2641   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3845   -2.9843    0.7185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3920   -2.7043    1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255   -3.5257    2.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0126   -3.1455    3.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5609   -3.9566    4.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6214   -1.9159    2.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0933   -1.1030    1.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7028    0.1401    1.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912   -1.4562    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4805   -0.6338    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098    0.4669    0.0403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -1.0684   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -0.1829   -1.4027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    0.7390   -1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    1.5825   -2.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0249    2.3263   -2.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    3.2594   -3.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    4.0350   -3.7696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2210    3.1197   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078    4.4974   -1.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    2.9296   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    3.5841    0.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    1.4929   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.8856    1.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9353   -3.4265   -2.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -4.1918   -2.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -4.7477   -4.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2178   -4.4327   -2.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466   -5.2093   -3.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -3.8767   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -4.1809   -0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822    3.3354    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176    4.6801    1.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586    5.4446    2.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    6.7902    2.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    4.8884    3.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5738    5.6583    3.9150 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    3.5479    2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638    3.0259    3.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343    2.7963    1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    1.2268   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9265    0.3146   -3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    1.6393   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    1.1146   -4.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7909   -0.8104   -3.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1068   -3.5941   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -2.9864   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -1.2256   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    0.3508    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049    0.5950    4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -3.3228    4.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -4.3315    2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4763   -4.4799    2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2858   -4.6300    3.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4693   -1.6491    3.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5213    0.4062    2.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557    0.0936   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025    1.6521   -2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    2.7557   -4.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    3.9833   -3.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8221    3.6976   -3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2142    2.8826   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007    5.0399   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    3.3968   -0.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6707    3.1553    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.4676    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431    1.4438    1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -3.2673   -2.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -5.3107   -4.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -5.3758   -2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -3.9203    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    5.1214    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    7.3211    3.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    5.2097    4.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    2.0740    3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098    1.7696    1.8136 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
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 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
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  2 59  1  0
 59 60  2  0
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 24 16  1  0
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 13  6  1  0
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  4 68  1  0
  5 69  1  0
  5 70  1  0
  8 71  1  0
  9 72  1  0
 11 73  1  0
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 62100  1  0
 64101  1  0
 66102  1  0
 67103  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[6'-(5,7-Dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₄₃H₃₆O₂₄

Average Molecular Weight

936.7315

Monoisotopic Molecular Weight

936.15965208

IUPAC Name

2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

2-{2-[6-(5,7-dihydroxy-4-oxo-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-yl)-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenyl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

144207-59-0

SMILES

OCC1OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)C(O)C1O

InChI Identifier

InChI=1S/C43H36O24/c44-10-26-33(56)37(60)38(61)43(66-26)67-41-36(59)29-18(48)4-13(46)6-24(29)64-40(41)16-8-22(52)32(55)35(58)28(16)27-15(7-21(51)31(54)34(27)57)39-25(9-14-17(47)3-12(45)5-23(14)63-39)65-42(62)11-1-19(49)30(53)20(50)2-11/h1-8,25-26,33,37-39,43-58,60-61H,9-10H2

InChI Key

LUYANQLLUZLLRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiolanes

Sub Class

Not Available

Direct Parent

Thiolanes

Alternative Parents

Substituents

Thiolane
Sulfone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organobromide
Organohalogen compound
Alkyl halide
Alkyl bromide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040453)
Cell membrane (HMDB: HMDB0040453)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040453)

Source

Exogenous

Exogenous (HMDB: HMDB0040453)

Food

Food (HMDB: HMDB0040453)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0040453)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040453)

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	0.24 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.19 g/L	ALOGPS
logP	2.96	ALOGPS
logP	2.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.41	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	424.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	222.08 m³·mol⁻¹	ChemAxon
Polarizability	86.05 Å³	ChemAxon
Number of Rings	8	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]+	280.196	30932474
DeepCCS	[M-H]-	278.472	30932474
DeepCCS	[M-2H]-	312.505	30932474
DeepCCS	[M+Na]+	286.525	30932474
AllCCS	[M+H]+	283.0	32859911
AllCCS	[M+H-H2O]+	283.2	32859911
AllCCS	[M+NH4]+	282.9	32859911
AllCCS	[M+Na]+	282.8	32859911
AllCCS	[M-H]-	293.5	32859911
AllCCS	[M+Na-2H]-	298.4	32859911
AllCCS	[M+HCOO]-	303.8	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.	4.54 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9939 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.92 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	211.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1745.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	141.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	92.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	114.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	714.3 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	465.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1213.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	735.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	367.0 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	1740.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	337.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	553.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	576.0 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	746.7 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 - Theaflavonin 10V, Positive-QTOF	splash10-000i-0900001404-84157062c6293945eda9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavonin 20V, Positive-QTOF	splash10-00dr-0900100301-b17ee757a99880e9af91	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavonin 40V, Positive-QTOF	splash10-00di-1900201100-4ab70add90c4dd1c6eda	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavonin 10V, Negative-QTOF	splash10-00ri-0500000519-4f72670cbf6164be1b93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavonin 20V, Negative-QTOF	splash10-0axr-1801202906-95948cf51cff56a8ccf7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavonin 40V, Negative-QTOF	splash10-01dl-3900012300-7d710b36075f173a2955	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavonin 10V, Negative-QTOF	splash10-000i-0200000109-02983cfeecabba76aa7e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavonin 20V, Negative-QTOF	splash10-05y0-1600000659-c428e7104dd3c0c1cd99	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavonin 40V, Negative-QTOF	splash10-05r9-0901202801-16ce5e19f50212e1608e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavonin 10V, Positive-QTOF	splash10-056r-0000001903-6061aa5e5a0f88adf8ed	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavonin 20V, Positive-QTOF	splash10-056r-0400002901-4f80141e33a544f1c551	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theaflavonin 40V, Positive-QTOF	splash10-0fg9-9600000111-d7d84dc46dc3acdf836c	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

FDB020206

KNApSAcK ID

C00008921

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

131752821

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1883421

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 Theaflavonin (HMDB0040453)

MOL for HMDB0040453 (Theaflavonin)

3D MOL for HMDB0040453 (Theaflavonin)

3D SDF for HMDB0040453 (Theaflavonin)

3D-SDF for HMDB0040453 (Theaflavonin)

PDB for HMDB0040453 (Theaflavonin)

3D PDB for HMDB0040453 (Theaflavonin)

SMILES for HMDB0040453 (Theaflavonin)

INCHI for HMDB0040453 (Theaflavonin)

Structure for HMDB0040453 (Theaflavonin)

3D Structure for HMDB0040453 (Theaflavonin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra