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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:12 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029254

Secondary Accession Numbers

HMDB29254

Metabolite Identification

Common Name

Isoneotheaflavin 3-O-gallate

Description

Isoneotheaflavin 3-O-gallate belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Based on a literature review very few articles have been published on Isoneotheaflavin 3-O-gallate.

Structure

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


  Mrv0541 02241212102D          

 52 58  0  0  0  0            999 V2000
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 41 50  1  0  0  0  0
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 50 52  2  0  0  0  0
M  END

HMDB0029254
     RDKit          3D
Isoneotheaflavin 3-O-gallate
 80 86  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241212102D          

 52 58  0  0  0  0            999 V2000
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   -5.6692    2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3837    1.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8133   -1.1605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5277   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8870   -3.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -3.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -4.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8870   -5.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8870   -2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015   -2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4 10  2  0  0  0  0
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 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
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  3 15  2  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
  1 34  1  6  0  0  0
 29 51  1  1  0  0  0
 41 42  2  0  0  0  0
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 43 44  2  0  0  0  0
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 41 46  1  0  0  0  0
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 45 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029254

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1CC2=C(OC1C1=C3C=C(C=C(O)C(=O)C3=C(O)C(O)=C1)C1OC3=C(C[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34?,35?/m0/s1

> <INCHI_KEY>
KMJPKUVSXFVQGZ-QUWMGRMQSA-N

> <FORMULA>
C36H28O16

> <MOLECULAR_WEIGHT>
716.5979

> <EXACT_MASS>
716.137734848

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
69.23659721125338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-1-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
4.412867626333333

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.425540011618818

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.723329958929746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5471138921472773

> <JCHEM_POLAR_SURFACE_AREA>
284.35999999999996

> <JCHEM_REFRACTIVITY>
180.03210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-5,7-dihydroxy-2-{1,2,8-trihydroxy-9-oxo-4-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-6-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029254
     RDKit          3D
Isoneotheaflavin 3-O-gallate
 80 86  0  0  0  0  0  0  0  0999 V2000
   -4.0096    0.8312    2.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4279   -0.8350    0.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1509   -1.9288   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -2.2685   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -2.9544   -2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -3.3553   -2.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -3.2910   -3.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -2.9394   -3.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -3.3009   -5.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2877   -1.9230   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6891    2.1250   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1513   -1.7091    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    2.4341    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178    3.1827    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    4.3469    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  6  7  2  0
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 43 16  2  0
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  4 53  1  1
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 49 78  1  0
 51 79  1  0
 52 80  1  0
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      -5.595  -0.397   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.141   1.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.708   1.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.374   0.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.145  -0.655   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.673  -1.109   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.192  -1.784   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.629  -2.833   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.728  -1.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.040   1.637   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.293   0.867   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.040   3.177   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.293   3.947   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.374   3.947   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.708   3.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.248   4.203   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.581   3.433   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.915   4.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.915   5.743   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.581   6.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.248   5.743   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.914   6.513   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -9.249   6.513   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.249   8.053   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.583   5.743   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.583   4.203   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.916   3.433   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.341   3.487   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.118  -2.166   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.452  -2.936   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.785  -2.166   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.785  -0.626   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.452   0.144   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.118  -0.626   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.119   0.144   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.453  -0.626   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -13.786   0.144   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -12.453  -2.166   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.119  -2.936   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -11.119  -4.476   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.256  -6.456   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.589  -7.226   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.589  -8.766   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.256  -9.536   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.922  -8.766   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.922  -7.226   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.923  -9.536   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -7.256 -11.076   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.588  -9.536   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.256  -4.916   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.922  -4.146   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.589  -4.146   0.000  0.00  0.00           O+0
CONECT    1    2    9   34                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    1                                                       
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    3   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   18                                                       
CONECT   29   30   34   51                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29    1                                                  
CONECT   35   32   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   31   40                                                  
CONECT   40   39                                                            
CONECT   41   42   46   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46   49                                                  
CONECT   46   45   41                                                       
CONECT   47   43                                                            
CONECT   48   44                                                            
CONECT   49   45                                                            
CONECT   50   41   51   52                                                  
CONECT   51   29   50                                                       
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

COMPND    HMDB0029254
HETATM    1  O1  UNL     1      -4.010   0.831   2.033  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.816   1.196   0.840  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.029   0.390   0.056  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.428  -0.835   0.561  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.151  -1.929  -0.184  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.571  -2.268  -1.478  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.326  -2.954  -2.403  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.641  -3.355  -2.175  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.793  -3.291  -3.653  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.498  -2.939  -3.977  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.027  -3.301  -5.231  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.741  -2.255  -3.057  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.288  -1.923  -1.807  1.00  0.00           C  
HETATM   14  O5  UNL     1      -0.525  -1.238  -0.889  1.00  0.00           O  
HETATM   15  C10 UNL     1      -0.958  -0.804   0.389  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.216  -1.595   1.374  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.876  -2.157   2.432  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.411  -2.410   3.736  1.00  0.00           C  
HETATM   19  O6  UNL     1      -1.384  -2.582   4.726  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.900  -2.500   4.116  1.00  0.00           C  
HETATM   21  O7  UNL     1       1.123  -3.018   5.239  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.043  -2.102   3.443  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.157  -2.067   4.218  1.00  0.00           C  
HETATM   24  O8  UNL     1       3.012  -2.425   5.553  1.00  0.00           O  
HETATM   25  C17 UNL     1       4.367  -1.691   3.688  1.00  0.00           C  
HETATM   26  O9  UNL     1       5.484  -1.661   4.485  1.00  0.00           O  
HETATM   27  C18 UNL     1       4.490  -1.340   2.361  1.00  0.00           C  
HETATM   28  C19 UNL     1       3.382  -1.364   1.542  1.00  0.00           C  
HETATM   29  C20 UNL     1       3.436  -1.000   0.109  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.677   0.125  -0.204  1.00  0.00           O  
HETATM   31  C21 UNL     1       3.117   1.204  -0.979  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.430   2.405  -0.986  1.00  0.00           C  
HETATM   33  C23 UNL     1       2.844   3.480  -1.739  1.00  0.00           C  
HETATM   34  O11 UNL     1       2.135   4.694  -1.735  1.00  0.00           O  
HETATM   35  C24 UNL     1       3.981   3.314  -2.496  1.00  0.00           C  
HETATM   36  C25 UNL     1       4.689   2.125  -2.510  1.00  0.00           C  
HETATM   37  O12 UNL     1       5.843   2.030  -3.309  1.00  0.00           O  
HETATM   38  C26 UNL     1       4.246   1.082  -1.748  1.00  0.00           C  
HETATM   39  C27 UNL     1       4.954  -0.219  -1.713  1.00  0.00           C  
HETATM   40  C28 UNL     1       4.882  -0.678  -0.237  1.00  0.00           C  
HETATM   41  O13 UNL     1       5.653  -1.848  -0.172  1.00  0.00           O  
HETATM   42  C29 UNL     1       2.158  -1.745   2.087  1.00  0.00           C  
HETATM   43  C30 UNL     1       1.151  -1.709   1.142  1.00  0.00           C  
HETATM   44  C31 UNL     1      -4.430   2.434   0.361  1.00  0.00           C  
HETATM   45  C32 UNL     1      -5.218   3.183   1.211  1.00  0.00           C  
HETATM   46  C33 UNL     1      -5.812   4.347   0.830  1.00  0.00           C  
HETATM   47  O14 UNL     1      -6.592   5.033   1.765  1.00  0.00           O  
HETATM   48  C34 UNL     1      -5.622   4.804  -0.459  1.00  0.00           C  
HETATM   49  O15 UNL     1      -6.245   5.992  -0.800  1.00  0.00           O  
HETATM   50  C35 UNL     1      -4.839   4.068  -1.316  1.00  0.00           C  
HETATM   51  O16 UNL     1      -4.627   4.497  -2.617  1.00  0.00           O  
HETATM   52  C36 UNL     1      -4.236   2.874  -0.908  1.00  0.00           C  
HETATM   53  H1  UNL     1      -2.756  -0.888   1.615  1.00  0.00           H  
HETATM   54  H2  UNL     1      -3.236  -2.829   0.426  1.00  0.00           H  
HETATM   55  H3  UNL     1      -4.222  -1.595  -0.353  1.00  0.00           H  
HETATM   56  H4  UNL     1      -5.098  -3.159  -1.315  1.00  0.00           H  
HETATM   57  H5  UNL     1      -3.387  -3.825  -4.368  1.00  0.00           H  
HETATM   58  H6  UNL     1      -0.117  -3.107  -5.581  1.00  0.00           H  
HETATM   59  H7  UNL     1       0.272  -1.985  -3.319  1.00  0.00           H  
HETATM   60  H8  UNL     1      -0.629   0.287   0.417  1.00  0.00           H  
HETATM   61  H9  UNL     1      -1.878  -2.469   2.309  1.00  0.00           H  
HETATM   62  H10 UNL     1      -2.355  -2.514   4.444  1.00  0.00           H  
HETATM   63  H11 UNL     1       3.768  -2.436   6.225  1.00  0.00           H  
HETATM   64  H12 UNL     1       6.381  -1.396   4.155  1.00  0.00           H  
HETATM   65  H13 UNL     1       5.433  -1.040   1.933  1.00  0.00           H  
HETATM   66  H14 UNL     1       3.249  -1.887  -0.577  1.00  0.00           H  
HETATM   67  H15 UNL     1       1.547   2.489  -0.381  1.00  0.00           H  
HETATM   68  H16 UNL     1       1.396   4.768  -2.449  1.00  0.00           H  
HETATM   69  H17 UNL     1       4.344   4.150  -3.112  1.00  0.00           H  
HETATM   70  H18 UNL     1       6.404   1.209  -3.375  1.00  0.00           H  
HETATM   71  H19 UNL     1       4.388  -0.998  -2.265  1.00  0.00           H  
HETATM   72  H20 UNL     1       6.011  -0.183  -1.960  1.00  0.00           H  
HETATM   73  H21 UNL     1       5.332   0.119   0.330  1.00  0.00           H  
HETATM   74  H22 UNL     1       5.104  -2.632   0.098  1.00  0.00           H  
HETATM   75  H23 UNL     1       1.452  -1.780   0.113  1.00  0.00           H  
HETATM   76  H24 UNL     1      -5.363   2.812   2.231  1.00  0.00           H  
HETATM   77  H25 UNL     1      -7.061   5.907   1.542  1.00  0.00           H  
HETATM   78  H26 UNL     1      -6.171   6.401  -1.695  1.00  0.00           H  
HETATM   79  H27 UNL     1      -5.027   5.345  -2.978  1.00  0.00           H  
HETATM   80  H28 UNL     1      -3.627   2.330  -1.624  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4
CONECT    4    5   15   53
CONECT    5    6   54   55
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   56
CONECT    9   10   10   57
CONECT   10   11   12
CONECT   11   58
CONECT   12   13   13   59
CONECT   13   14
CONECT   14   15
CONECT   15   16   60
CONECT   16   17   43   43
CONECT   17   18   18   61
CONECT   18   19   20
CONECT   19   62
CONECT   20   21   21   22
CONECT   22   23   23   42
CONECT   23   24   25
CONECT   24   63
CONECT   25   26   27   27
CONECT   26   64
CONECT   27   28   65
CONECT   28   29   42   42
CONECT   29   30   40   66
CONECT   30   31
CONECT   31   32   32   38
CONECT   32   33   67
CONECT   33   34   35   35
CONECT   34   68
CONECT   35   36   69
CONECT   36   37   38   38
CONECT   37   70
CONECT   38   39
CONECT   39   40   71   72
CONECT   40   41   73
CONECT   41   74
CONECT   42   43
CONECT   43   75
CONECT   44   45   45   52
CONECT   45   46   76
CONECT   46   47   48   48
CONECT   47   77
CONECT   48   49   50
CONECT   49   78
CONECT   50   51   52   52
CONECT   51   79
CONECT   52   80
END

HMDB0029254
     RDKit          3D
Isoneotheaflavin 3-O-gallate
 80 86  0  0  0  0  0  0  0  0999 V2000
   -4.0096    0.8312    2.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8163    1.1958    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285    0.3905    0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279   -0.8350    0.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1509   -1.9288   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -2.2685   -1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -2.9544   -2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -3.3553   -2.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -3.2910   -3.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4977   -2.9394   -3.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -3.3009   -5.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7415   -2.2551   -3.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -1.9230   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -1.2376   -0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581   -0.8037    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -1.5951    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -2.1567    2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -2.4097    3.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -2.5818    4.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999   -2.5004    4.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228   -3.0184    5.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -2.1019    3.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573   -2.0666    4.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -2.4248    5.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -1.6915    3.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -1.6605    4.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -1.3404    2.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3816   -1.3638    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -1.0001    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770    0.1248   -0.2041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1168    1.2043   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    2.4054   -0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    3.4796   -1.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    4.6939   -1.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    3.3144   -2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891    2.1250   -2.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426    2.0305   -3.3092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    1.0822   -1.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -0.2189   -1.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822   -0.6782   -0.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6535   -1.8483   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -1.7454    2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -1.7091    1.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299    2.4341    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178    3.1827    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8118    4.3469    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921    5.0325    1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    4.8042   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2451    5.9923   -0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387    4.0677   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269    4.4975   -2.6174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.8736   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -0.8883    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2358   -2.8290    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219   -1.5947   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0981   -3.1592   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -3.8249   -4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169   -3.1069   -5.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -1.9850   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    0.2868    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -2.4687    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -2.5144    4.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682   -2.4361    6.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3810   -1.3958    4.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4329   -1.0400    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -1.8867   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5473    2.4889   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962    4.7677   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    4.1500   -3.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    1.2092   -3.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -0.9977   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114   -0.1826   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3315    0.1193    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043   -2.6316    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -1.7801    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3628    2.8124    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0615    5.9065    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709    6.4008   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0266    5.3453   -2.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.3301   -1.6241 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
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 28 42  2  0
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  2 44  1  0
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 46 47  1  0
 46 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
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 15  4  1  0
 43 16  2  0
 52 44  1  0
 13  6  1  0
 42 22  1  0
 40 29  1  0
 38 31  1  0
  4 53  1  1
  5 54  1  0
  5 55  1  0
  8 56  1  0
  9 57  1  0
 11 58  1  0
 12 59  1  0
 15 60  1  0
 17 61  1  0
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 29 66  1  0
 32 67  1  0
 34 68  1  0
 35 69  1  0
 37 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  1
 41 74  1  0
 43 75  1  0
 45 76  1  0
 47 77  1  0
 49 78  1  0
 51 79  1  0
 52 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isoneotheaflavin 3-O-gallic acid	Generator
(3S)-5,7-Dihydroxy-2-{3,4,6-trihydroxy-5-oxo-1-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₃₆H₂₈O₁₆

Average Molecular Weight

716.5979

Monoisotopic Molecular Weight

716.137734848

IUPAC Name

(3S)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-1-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

(3S)-5,7-dihydroxy-2-{1,2,8-trihydroxy-9-oxo-4-[(3S)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]benzo[7]annulen-6-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

O[C@H]1CC2=C(OC1C1=C3C=C(C=C(O)C(=O)C3=C(O)C(O)=C1)C1OC3=C(C[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O

InChI Identifier

InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34?,35?/m0/s1

InChI Key

KMJPKUVSXFVQGZ-QUWMGRMQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Benzopyran
Chromane
Benzoate ester
1-benzopyran
Benzoic acid or derivatives
Pyrogallol derivative
Tropolone
Benzenetriol
Benzoyl
Tropone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029254)

Cellular substructure

Membrane (HMDB: HMDB0029254)

Source

Endogenous

Endogenous (HMDB: HMDB0029254)

Plant

Plant (HMDB: HMDB0029254)

Exogenous

Food

Food (HMDB: HMDB0029254)

Process

Not Available

Role

Not Available

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	0.12 g/L	ALOGPS
logP	3.02	ALOGPS
logP	4.41	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	284.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	180.03 m³·mol⁻¹	ChemAxon
Polarizability	69.24 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	243.994	30932474
DeepCCS	[M-H]-	242.169	30932474
DeepCCS	[M-2H]-	276.198	30932474
DeepCCS	[M+Na]+	249.973	30932474
AllCCS	[M+H]+	258.4	32859911
AllCCS	[M+H-H2O]+	257.6	32859911
AllCCS	[M+NH4]+	259.1	32859911
AllCCS	[M+Na]+	259.3	32859911
AllCCS	[M-H]-	252.8	32859911
AllCCS	[M+Na-2H]-	255.6	32859911
AllCCS	[M+HCOO]-	258.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoneotheaflavin 3-O-gallate	O[C@H]1CC2=C(OC1C1=C3C=C(C=C(O)C(=O)C3=C(O)C(O)=C1)C1OC3=C(C[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O	8966.2	Standard polar	33892256
Isoneotheaflavin 3-O-gallate	O[C@H]1CC2=C(OC1C1=C3C=C(C=C(O)C(=O)C3=C(O)C(O)=C1)C1OC3=C(C[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O	5694.6	Standard non polar	33892256
Isoneotheaflavin 3-O-gallate	O[C@H]1CC2=C(OC1C1=C3C=C(C=C(O)C(=O)C3=C(O)C(O)=C1)C1OC3=C(C[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O	7504.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoneotheaflavin 3-O-gallate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 10V, Positive-QTOF	splash10-0gbj-0900043500-5a17463bb31dbf5f0e40	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 20V, Positive-QTOF	splash10-0f79-0900011000-29d7c416d91194f0d7b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 40V, Positive-QTOF	splash10-0fkj-1900001000-6fe8e52a430735e0de6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 10V, Negative-QTOF	splash10-014i-0500022900-7b7ea068c0d6cbc2b7b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 20V, Negative-QTOF	splash10-0170-0900154100-af84dbb4b18f6a060581	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 40V, Negative-QTOF	splash10-00or-0900001000-051e57b9b1a7f3d1daa4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 10V, Negative-QTOF	splash10-014i-0200010900-0930372edc7adde2581c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 20V, Negative-QTOF	splash10-00p1-0900033100-71a50d8c40f38092a584	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 40V, Negative-QTOF	splash10-004i-0900004000-db017decbe5613e5d99d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 10V, Positive-QTOF	splash10-00kb-0000092500-0f27383e067ed5392705	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 20V, Positive-QTOF	splash10-0002-0300092200-bb49624b97f90d852e0d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoneotheaflavin 3-O-gallate 40V, Positive-QTOF	splash10-0frj-0819086100-808d02e22a3789773d6e	2021-09-24	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

143

FooDB ID

FDB000094

KNApSAcK ID

Not Available

Chemspider ID

35032843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750828

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Isoneotheaflavin 3-O-gallate (HMDB0029254)

MOL for HMDB0029254 (Isoneotheaflavin 3-O-gallate)

3D MOL for HMDB0029254 (Isoneotheaflavin 3-O-gallate)

3D SDF for HMDB0029254 (Isoneotheaflavin 3-O-gallate)

3D-SDF for HMDB0029254 (Isoneotheaflavin 3-O-gallate)

PDB for HMDB0029254 (Isoneotheaflavin 3-O-gallate)

3D PDB for HMDB0029254 (Isoneotheaflavin 3-O-gallate)

SMILES for HMDB0029254 (Isoneotheaflavin 3-O-gallate)

INCHI for HMDB0029254 (Isoneotheaflavin 3-O-gallate)

Structure for HMDB0029254 (Isoneotheaflavin 3-O-gallate)

3D Structure for HMDB0029254 (Isoneotheaflavin 3-O-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra