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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:19 UTC

Update Date

2022-03-07 02:52:43 UTC

HMDB ID

HMDB0030835

Secondary Accession Numbers

HMDB30835

Metabolite Identification

Common Name

trans-3,3',4',5,5',7-Hexahydroxyflavanone

Description

trans-3,3',4',5,5',7-Hexahydroxyflavanone, also known as ampelopsin or rel-(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone, belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety. trans-3,3',4',5,5',7-Hexahydroxyflavanone 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 trans-3,3',4',5,5',7-hexahydroxyflavanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on trans-3,3',4',5,5',7-Hexahydroxyflavanone.

Structure

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

HMDB0251321
     RDKit          3D
Dihydromyricetin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.6968   -2.7625    0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -1.8092   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -0.7370   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -0.8831    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -2.0910    1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    0.1530    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.3522    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227    2.4315    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    1.5013   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    0.4677   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.6364   -1.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.2726   -2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.1210   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    1.4515   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    1.8453   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    3.1770    0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    0.8949    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.3227    1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.4356    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -1.3926    1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.7970   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.6393   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.6814   -2.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -2.1925    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.1083    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    2.5043    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    2.4401   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -0.1465   -3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    2.2228   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    3.9062   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.6818    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -2.3720    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.8242   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -1.6765   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -3.5050   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 22  2  1  0
 10  3  1  0
 21 13  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  0
 18 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
M  END


  Mrv0541 02241208562D          

 23 25  0  0  0  0            999 V2000
   -0.4005   -3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -1.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    2.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426    2.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 14 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030835

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H

> <INCHI_KEY>
KJXSIXMJHKAJOD-UHFFFAOYSA-N

> <FORMULA>
C15H12O8

> <MOLECULAR_WEIGHT>
320.251

> <EXACT_MASS>
320.05321736

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.937162227561153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.5128189463333332

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.855124186886146

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7745995562702435

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8780807193980733

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
76.5898

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251321
     RDKit          3D
Dihydromyricetin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.6968   -2.7625    0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -1.8092   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -0.7370   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -0.8831    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -2.0910    1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    0.1530    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.3522    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227    2.4315    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    1.5013   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    0.4677   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.6364   -1.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.2726   -2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.1210   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    1.4515   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    1.8453   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    3.1770    0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    0.8949    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.3227    1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.4356    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -1.3926    1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.7970   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.6393   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.6814   -2.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -2.1925    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.1083    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    2.5043    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    2.4401   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -0.1465   -3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    2.2228   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    3.9062   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.6818    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -2.3720    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.8242   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -1.6765   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -3.5050   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 22  2  1  0
 10  3  1  0
 21 13  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  0
 18 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  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      -0.748  -5.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.946  -4.944   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.295  -5.693   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.946  -3.445   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.748  -2.696   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.598  -3.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.598  -4.944   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.946  -5.693   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.748  -1.198   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.598  -0.300   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.946  -1.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.946  -2.696   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.295  -3.296   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.295   4.195   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.295  -0.450   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.946   4.195   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.748   3.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.748   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.598   1.198   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.946   1.947   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.946   3.445   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.598   4.195   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.598   5.693   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7   12                                                  
CONECT    7    1    6    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   15                                                  
CONECT   12    6   11   13                                                  
CONECT   13   12                                                            
CONECT   14   21                                                            
CONECT   15   11                                                            
CONECT   16   17                                                            
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   10   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   14   20   22                                                  
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0251321
HETATM    1  O1  UNL     1      -0.697  -2.763   0.250  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.874  -1.809  -0.508  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.772  -0.737  -0.092  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.683  -0.883   0.932  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.752  -2.091   1.595  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.511   0.153   1.294  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.406   1.352   0.598  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.223   2.432   0.926  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.491   1.501  -0.432  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.661   0.468  -0.797  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.761   0.636  -1.821  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.340  -0.273  -2.018  1.00  0.00           C  
HETATM   13  C9  UNL     1       1.376   0.121  -1.092  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.709   1.451  -0.949  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.712   1.845  -0.053  1.00  0.00           C  
HETATM   16  O5  UNL     1       3.058   3.177   0.102  1.00  0.00           O  
HETATM   17  C12 UNL     1       3.376   0.895   0.698  1.00  0.00           C  
HETATM   18  O6  UNL     1       4.374   1.323   1.586  1.00  0.00           O  
HETATM   19  C13 UNL     1       3.052  -0.436   0.565  1.00  0.00           C  
HETATM   20  O7  UNL     1       3.719  -1.393   1.319  1.00  0.00           O  
HETATM   21  C14 UNL     1       2.054  -0.797  -0.331  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.239  -1.639  -1.856  1.00  0.00           C  
HETATM   23  O8  UNL     1       0.567  -2.681  -2.223  1.00  0.00           O  
HETATM   24  H1  UNL     1      -3.419  -2.193   2.342  1.00  0.00           H  
HETATM   25  H2  UNL     1      -4.244   0.108   2.082  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.110   2.504   0.447  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.427   2.440  -0.958  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.668  -0.147  -3.055  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.209   2.223  -1.522  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.611   3.906  -0.416  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.889   0.682   2.156  1.00  0.00           H  
HETATM   32  H9  UNL     1       3.485  -2.372   1.225  1.00  0.00           H  
HETATM   33  H10 UNL     1       1.792  -1.824  -0.445  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.124  -1.677  -2.567  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.403  -3.505  -1.734  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4    4   10
CONECT    4    5    6
CONECT    5   24
CONECT    6    7    7   25
CONECT    7    8    9
CONECT    8   26
CONECT    9   10   10   27
CONECT   10   11
CONECT   11   12
CONECT   12   13   22   28
CONECT   13   14   14   21
CONECT   14   15   29
CONECT   15   16   17   17
CONECT   16   30
CONECT   17   18   19
CONECT   18   31
CONECT   19   20   21   21
CONECT   20   32
CONECT   21   33
CONECT   22   23   34
CONECT   23   35
END

HMDB0251321
     RDKit          3D
Dihydromyricetin
 35 37  0  0  0  0  0  0  0  0999 V2000
   -0.6968   -2.7625    0.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744   -1.8092   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -0.7370   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -0.8831    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -2.0910    1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    0.1530    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.3522    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2227    2.4315    0.9258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    1.5013   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606    0.4677   -0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    0.6364   -1.8206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -0.2726   -2.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.1210   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    1.4515   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    1.8453   -0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    3.1770    0.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3760    0.8949    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.3227    1.5858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.4356    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -1.3926    1.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.7970   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.6393   -1.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.6814   -2.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -2.1925    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2444    0.1083    2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    2.5043    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    2.4401   -0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6683   -0.1465   -3.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    2.2228   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    3.9062   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.6818    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -2.3720    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.8242   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -1.6765   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -3.5050   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 12 22  1  0
 22 23  1  0
 22  2  1  0
 10  3  1  0
 21 13  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
 14 29  1  0
 16 30  1  0
 18 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
 23 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ampelopsin	ChEBI
Rel-(2R,3R)-3,5,7,3',4',5'-hexahydroxyflavanone	ChEBI
(2R,3R)-3,5,7,3',4',5'-Hexahydroxyflavanone	HMDB

Chemical Formula

C₁₅H₁₂O₈

Average Molecular Weight

320.251

Monoisotopic Molecular Weight

320.05321736

IUPAC Name

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

27200-12-0

SMILES

OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H

InChI Key

KJXSIXMJHKAJOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Epigallocatechins

Alternative Parents

Substituents

Epigallocatechin
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavanonol
Hydroxyflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Pyrogallol derivative
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dihydroflavonols (CHEBI:28917 )
hexahydroxyflavanone (CHEBI:28917 )
3',5'-dihydroxyflavanone (CHEBI:28917 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Extracellular (HMDB: HMDB0030835)

Cellular substructure

Extracellular (HMDB: HMDB0030835)
Cytoplasm (HMDB: HMDB0030835)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030835)

Source

Exogenous

Food

Food (HMDB: HMDB0030835)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0030835)

Not Available

Nutrient (HMDB: HMDB0030835)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	245 - 246 °C	Not Available
Boiling Point	780.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	40040 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.230 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.2 g/L	ALOGPS
logP	0.89	ALOGPS
logP	1.51	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	76.59 m³·mol⁻¹	ChemAxon
Polarizability	29.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	172.933	31661259
DarkChem	[M-H]-	171.41	31661259
DeepCCS	[M+H]+	177.181	30932474
DeepCCS	[M-H]-	174.823	30932474
DeepCCS	[M-2H]-	208.839	30932474
DeepCCS	[M+Na]+	184.354	30932474
AllCCS	[M+H]+	173.4	32859911
AllCCS	[M+H-H2O]+	169.9	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.6	32859911
AllCCS	[M-H]-	170.3	32859911
AllCCS	[M+Na-2H]-	169.8	32859911
AllCCS	[M+HCOO]-	169.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-3,3',4',5,5',7-Hexahydroxyflavanone	OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1	4631.3	Standard polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone	OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1	3201.6	Standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone	OC1C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(O)C(O)=C1	3149.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-3,3',4',5,5',7-Hexahydroxyflavanone,1TMS,isomer #1	C[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1	3311.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	3359.3	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC(O)=C(O)C(O)=C1)O2	3325.3	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,1TMS,isomer #4	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O)=C1O	3381.6	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1O	3370.0	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C)C(C1=CC(O)=C(O)C(O)=C1)O2	3256.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O	3260.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C	3224.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	3191.1	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O	3217.5	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1O	3233.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3249.1	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3231.0	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3318.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O)=C1O	3269.6	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	3304.2	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3111.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3150.0	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3149.0	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O	3159.1	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C	3134.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3109.1	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O	3131.6	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C)C(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O2	3138.5	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3037.3	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)OC2=C1	3107.2	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3092.1	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #7	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3078.0	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3124.3	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3207.7	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	2997.3	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3071.2	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TMS,isomer #11	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3078.1	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	3083.4	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3044.5	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	3041.7	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)OC2=C1	3036.2	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3026.7	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TMS,isomer #7	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3025.6	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3129.1	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3120.4	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,5TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3070.4	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,5TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3068.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,5TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3030.3	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,5TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)OC2=C1	3045.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,5TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3117.7	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,6TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	3054.0	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(=O)C2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1	3602.4	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	3628.4	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC(O)=C(O)C(O)=C1)O2	3607.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O)=C1O	3649.7	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1O	3645.4	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C(C)(C)C)C(C1=CC(O)=C(O)C(O)=C1)O2	3812.5	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3805.1	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3770.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)OC2=C1	3751.2	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3780.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3779.3	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3786.0	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3772.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	3815.3	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O)=C1O	3798.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	3815.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3875.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3939.4	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3903.7	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3920.3	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3896.7	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3886.4	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3885.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O[Si](C)(C)C(C)(C)C)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O2	3897.0	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3842.3	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC2=C1	3884.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3856.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3834.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3905.9	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3964.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3974.4	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4002.0	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3984.1	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4024.0	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3992.7	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3964.6	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4004.7	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3969.5	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3943.8	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4057.7	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4025.3	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4163.4	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4132.4	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4081.5	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	4109.6	Semi standard non polar	33892256
trans-3,3',4',5,5',7-Hexahydroxyflavanone,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(=O)C(O)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	4148.0	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 - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f79-0931000000-3764e70e4ab8214c8f79	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (5 TMS) - 70eV, Positive	splash10-016r-3420009000-12bd6a6fc4f32548838a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 6V, Negative-QTOF	splash10-002f-0900000000-988909c1ca80c704e741	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 6V, Positive-QTOF	splash10-0fft-0933000000-3b31dadb9f576b19e94a	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 10V, Positive-QTOF	splash10-00di-0209000000-9274ac9e64f5f16ff779	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 20V, Positive-QTOF	splash10-0uki-0913000000-d699fb9b533d1c26dc5b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 40V, Positive-QTOF	splash10-0udr-2900000000-79994cf4b11547cf6b19	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 10V, Negative-QTOF	splash10-014i-0309000000-c6397ecbe40c5c0470c2	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 20V, Negative-QTOF	splash10-0gb9-0915000000-7b0483d66113d5b5b0b4	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 40V, Negative-QTOF	splash10-0ar9-4910000000-4b0bd724ef30d75772ad	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 10V, Positive-QTOF	splash10-00di-0009000000-e88b8bca72256ef90b50	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 20V, Positive-QTOF	splash10-0uka-0904000000-08f224d52a283299f5b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 40V, Positive-QTOF	splash10-0udi-0900000000-7419177940a7aa535a81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 10V, Negative-QTOF	splash10-014i-0009000000-4bcc2b8d04806bdc649a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 20V, Negative-QTOF	splash10-0gb9-0908000000-507cef2cf96e6ca6cc57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-3,3',4',5,5',7-Hexahydroxyflavanone 40V, Negative-QTOF	splash10-066r-0910000000-54fae457714ce1925bcf	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020267

KNApSAcK ID

C00000938

Chemspider ID

4326686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5153580

PDB ID

Not Available

ChEBI ID

28917

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1589001

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.. .

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

trans-3,3',4',5,5',7-Hexahydroxyflavanone → [5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid	details

Enzyme Details

2. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

trans-3,3',4',5,5',7-Hexahydroxyflavanone → 6-[2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
trans-3,3',4',5,5',7-Hexahydroxyflavanone → 6-[2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
trans-3,3',4',5,5',7-Hexahydroxyflavanone → 6-{[3,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
trans-3,3',4',5,5',7-Hexahydroxyflavanone → 6-{[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

trans-3,3',4',5,5',7-Hexahydroxyflavanone → [2,6-dihydroxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid	details

Showing metabocard for trans-3,3',4',5,5',7-Hexahydroxyflavanone (HMDB0030835)

MOL for HMDB0030835 (trans-3,3',4',5,5',7-Hexahydroxyflavanone)

3D MOL for HMDB0030835 (trans-3,3',4',5,5',7-Hexahydroxyflavanone)

3D SDF for HMDB0030835 (trans-3,3',4',5,5',7-Hexahydroxyflavanone)

3D-SDF for HMDB0030835 (trans-3,3',4',5,5',7-Hexahydroxyflavanone)

PDB for HMDB0030835 (trans-3,3',4',5,5',7-Hexahydroxyflavanone)

3D PDB for HMDB0030835 (trans-3,3',4',5,5',7-Hexahydroxyflavanone)

SMILES for HMDB0030835 (trans-3,3',4',5,5',7-Hexahydroxyflavanone)

INCHI for HMDB0030835 (trans-3,3',4',5,5',7-Hexahydroxyflavanone)

Structure for HMDB0030835 (trans-3,3',4',5,5',7-Hexahydroxyflavanone)

3D Structure for HMDB0030835 (trans-3,3',4',5,5',7-Hexahydroxyflavanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions