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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

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

HMDB0029253

Secondary Accession Numbers

HMDB29253

Metabolite Identification

Common Name

3-Hydroxyphloretin

Description

3-Hydroxyphloretin belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, 3-hydroxyphloretin is considered to be a flavonoid. Based on a literature review very few articles have been published on 3-Hydroxyphloretin.

Structure

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

HMDB0029253
     RDKit          3D
3-Hydroxyphloretin
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.1433   -1.1643    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.0219   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -1.5523   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -0.5453   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -0.1166   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    0.9652    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    1.3725    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    0.7008    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    1.0878    2.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -0.3832    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -1.0869    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -0.7851   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -0.3776   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    0.0692    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.0645    2.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778    0.7038    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.8624   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031    1.4881   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.4320   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -0.1953   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.6402   -2.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -2.3683   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -2.1142   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.3518   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -1.0484   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    1.5006   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    2.2233    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    1.8607    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -0.7880    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -1.6557   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.4179    2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    1.0448    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2088    1.6467   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185    0.5402   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -0.5240   -3.3524 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 12  5  1  0
 20 13  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 21 35  1  0
M  END


  Mrv0541 02241223322D          

 21 22  0  0  0  0            999 V2000
   -1.0711   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562   -2.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    1.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -0.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -2.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029253

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1,3,5-7,16-17,19-21H,2,4H2

> <INCHI_KEY>
CNABJBYLQABXJR-UHFFFAOYSA-N

> <FORMULA>
C15H14O6

> <MOLECULAR_WEIGHT>
290.2681

> <EXACT_MASS>
290.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.683472574665196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
3.591975211

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.29249481784025

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.990926669881854

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6084188280217626

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
75.68820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029253
     RDKit          3D
3-Hydroxyphloretin
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.1433   -1.1643    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.0219   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -1.5523   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -0.5453   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -0.1166   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    0.9652    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    1.3725    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    0.7008    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    1.0878    2.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -0.3832    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -1.0869    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -0.7851   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -0.3776   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    0.0692    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.0645    2.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778    0.7038    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.8624   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031    1.4881   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.4320   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -0.1953   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.6402   -2.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -2.3683   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -2.1142   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.3518   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -1.0484   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    1.5006   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    2.2233    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    1.8607    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -0.7880    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -1.6557   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.4179    2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    1.0448    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2088    1.6467   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185    0.5402   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -0.5240   -3.3524 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 12  5  1  0
 20 13  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 21 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      -1.999  -1.706   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.665  -2.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.670  -1.706   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.665  -4.016   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.670  -0.166   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.004   0.604   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.004   2.144   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.337   2.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.666   2.144   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.666   0.604   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.337  -0.163   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.334  -2.473   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.666  -1.706   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.666  -0.166   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.334   0.604   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.999  -0.166   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.001  -0.166   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.001   2.914   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.665   0.604   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.334  -4.013   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.001   0.604   0.000  0.00  0.00           O+0
CONECT    1    2   12   16                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2    5                                                       
CONECT    4    2                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11    6   10                                                       
CONECT   12    1   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16    1   15   19                                                  
CONECT   17   10                                                            
CONECT   18    9                                                            
CONECT   19   16                                                            
CONECT   20   12                                                            
CONECT   21   14                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0029253
HETATM    1  O1  UNL     1      -0.143  -1.164   1.082  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.717  -1.022  -0.059  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.052  -1.552  -1.181  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.029  -0.545  -1.754  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.020  -0.117  -0.721  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.789   0.965   0.102  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.701   1.373   1.064  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.892   0.701   1.236  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.825   1.088   2.194  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.138  -0.383   0.420  1.00  0.00           C  
HETATM   11  O3  UNL     1       5.344  -1.087   0.573  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.213  -0.785  -0.545  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.005  -0.378  -0.091  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.618   0.069   1.071  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.075  -0.065   2.313  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.878   0.704   1.005  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.465   0.862  -0.217  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.703   1.488  -0.263  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.885   0.432  -1.385  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.636  -0.195  -1.301  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.023  -0.640  -2.461  1.00  0.00           O  
HETATM   22  H1  UNL     1       0.753  -2.368  -0.766  1.00  0.00           H  
HETATM   23  H2  UNL     1      -0.517  -2.114  -1.936  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.469   0.352  -2.083  1.00  0.00           H  
HETATM   25  H4  UNL     1       1.531  -1.048  -2.610  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.855   1.501  -0.025  1.00  0.00           H  
HETATM   27  H6  UNL     1       2.507   2.223   1.704  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.697   1.861   2.807  1.00  0.00           H  
HETATM   29  H8  UNL     1       6.001  -0.788   1.271  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.462  -1.656  -1.167  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.295  -0.418   2.705  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.336   1.045   1.936  1.00  0.00           H  
HETATM   33  H12 UNL     1      -6.209   1.647  -1.121  1.00  0.00           H  
HETATM   34  H13 UNL     1      -4.318   0.540  -2.360  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.452  -0.524  -3.352  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6    6   12
CONECT    6    7   26
CONECT    7    8    8   27
CONECT    8    9   10
CONECT    9   28
CONECT   10   11   12   12
CONECT   11   29
CONECT   12   30
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   31
CONECT   16   17   17   32
CONECT   17   18   19
CONECT   18   33
CONECT   19   20   20   34
CONECT   20   21
CONECT   21   35
END

HMDB0029253
     RDKit          3D
3-Hydroxyphloretin
 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.1433   -1.1643    1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.0219   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -1.5523   -1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -0.5453   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200   -0.1166   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887    0.9652    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    1.3725    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921    0.7008    1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8251    1.0878    2.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -0.3832    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -1.0869    0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -0.7851   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053   -0.3776   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    0.0692    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.0645    2.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778    0.7038    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.8624   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7031    1.4881   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.4320   -1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360   -0.1953   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.6402   -2.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -2.3683   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5173   -2.1142   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    0.3518   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -1.0484   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    1.5006   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072    2.2233    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970    1.8607    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0011   -0.7880    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -1.6557   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948   -0.4179    2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    1.0448    1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2088    1.6467   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185    0.5402   -2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -0.5240   -3.3524 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 12  5  1  0
 20 13  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,2',4',6'-Pentahydroxydihydrochalcone	HMDB
3-Hydroxyphloretin	MeSH

Chemical Formula

C₁₅H₁₄O₆

Average Molecular Weight

290.2681

Monoisotopic Molecular Weight

290.07903818

IUPAC Name

3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

Traditional Name

3-(3,4-dihydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C1

InChI Identifier

InChI=1S/C15H14O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1,3,5-7,16-17,19-21H,2,4H2

InChI Key

CNABJBYLQABXJR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Acylphloroglucinol derivative
Butyrophenone
Benzenetriol
Phloroglucinol derivative
Phenylketone
Benzoyl
Catechol
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Polyol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120534 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029253)
Cytoplasm (HMDB: HMDB0029253)

Source

Endogenous

Endogenous (HMDB: HMDB0029253)

Plant

Plant (HMDB: HMDB0029253)

Exogenous

Food

Food (HMDB: HMDB0029253)

Exogenous (HMDB: HMDB0029253)

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	0.2 g/L	ALOGPS
logP	1.78	ALOGPS
logP	3.59	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.69 m³·mol⁻¹	ChemAxon
Polarizability	28.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	167.316	31661259
DarkChem	[M-H]-	164.359	31661259
DeepCCS	[M+H]+	170.565	30932474
DeepCCS	[M-H]-	168.207	30932474
DeepCCS	[M-2H]-	201.325	30932474
DeepCCS	[M+Na]+	176.658	30932474
AllCCS	[M+H]+	167.4	32859911
AllCCS	[M+H-H2O]+	163.7	32859911
AllCCS	[M+NH4]+	170.8	32859911
AllCCS	[M+Na]+	171.8	32859911
AllCCS	[M-H]-	166.1	32859911
AllCCS	[M+Na-2H]-	165.7	32859911
AllCCS	[M+HCOO]-	165.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.47 minutes	32390414
Predicted by Siyang on May 30, 2022	11.152 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.67 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1608.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	230.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	100.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	138.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	188.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	597.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	459.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	166.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	781.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	399.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1285.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	278.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	533.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	248.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	326.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxyphloretin	OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C1	4400.9	Standard polar	33892256
3-Hydroxyphloretin	OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C1	2926.9	Standard non polar	33892256
3-Hydroxyphloretin	OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C1	3029.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Hydroxyphloretin,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C1	2883.3	Semi standard non polar	33892256
3-Hydroxyphloretin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(O)=C1C(=O)CCC1=CC=C(O)C(O)=C1	2892.2	Semi standard non polar	33892256
3-Hydroxyphloretin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1O	2868.0	Semi standard non polar	33892256
3-Hydroxyphloretin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(CCC(=O)C2=C(O)C=C(O)C=C2O)=CC=C1O	2869.3	Semi standard non polar	33892256
3-Hydroxyphloretin,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	2809.9	Semi standard non polar	33892256
3-Hydroxyphloretin,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O)=C1	2816.2	Semi standard non polar	33892256
3-Hydroxyphloretin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O)=C1	2821.9	Semi standard non polar	33892256
3-Hydroxyphloretin,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C)=C1C(=O)CCC1=CC=C(O)C(O)=C1	2858.0	Semi standard non polar	33892256
3-Hydroxyphloretin,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[Si](C)(C)C)C=C1O	2819.5	Semi standard non polar	33892256
3-Hydroxyphloretin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(CCC(=O)C2=C(O)C=C(O)C=C2O[Si](C)(C)C)=CC=C1O	2822.3	Semi standard non polar	33892256
3-Hydroxyphloretin,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1O[Si](C)(C)C	2803.1	Semi standard non polar	33892256
3-Hydroxyphloretin,3TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C)=C1	2758.6	Semi standard non polar	33892256
3-Hydroxyphloretin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)=C1	2773.7	Semi standard non polar	33892256
3-Hydroxyphloretin,3TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1	2766.1	Semi standard non polar	33892256
3-Hydroxyphloretin,3TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)=C1	2762.1	Semi standard non polar	33892256
3-Hydroxyphloretin,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)C=C1O	2795.1	Semi standard non polar	33892256
3-Hydroxyphloretin,3TMS,isomer #6	C[Si](C)(C)OC1=CC(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)=CC=C1O	2785.2	Semi standard non polar	33892256
3-Hydroxyphloretin,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2761.3	Semi standard non polar	33892256
3-Hydroxyphloretin,4TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)=C1	2829.5	Semi standard non polar	33892256
3-Hydroxyphloretin,4TMS,isomer #2	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1	2805.4	Semi standard non polar	33892256
3-Hydroxyphloretin,4TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1	2793.6	Semi standard non polar	33892256
3-Hydroxyphloretin,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2816.8	Semi standard non polar	33892256
3-Hydroxyphloretin,5TMS,isomer #1	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)=C1	2882.1	Semi standard non polar	33892256
3-Hydroxyphloretin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O)=C1	3181.4	Semi standard non polar	33892256
3-Hydroxyphloretin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O)=C1C(=O)CCC1=CC=C(O)C(O)=C1	3184.2	Semi standard non polar	33892256
3-Hydroxyphloretin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1O	3170.1	Semi standard non polar	33892256
3-Hydroxyphloretin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)C2=C(O)C=C(O)C=C2O)=CC=C1O	3170.0	Semi standard non polar	33892256
3-Hydroxyphloretin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3351.2	Semi standard non polar	33892256
3-Hydroxyphloretin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)=C1	3367.6	Semi standard non polar	33892256
3-Hydroxyphloretin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1	3356.2	Semi standard non polar	33892256
3-Hydroxyphloretin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C1C(=O)CCC1=CC=C(O)C(O)=C1	3414.6	Semi standard non polar	33892256
3-Hydroxyphloretin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	3356.8	Semi standard non polar	33892256
3-Hydroxyphloretin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)C2=C(O)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3355.3	Semi standard non polar	33892256
3-Hydroxyphloretin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	3330.5	Semi standard non polar	33892256
3-Hydroxyphloretin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3542.8	Semi standard non polar	33892256
3-Hydroxyphloretin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3537.0	Semi standard non polar	33892256
3-Hydroxyphloretin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3533.2	Semi standard non polar	33892256
3-Hydroxyphloretin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)=C1	3523.1	Semi standard non polar	33892256
3-Hydroxyphloretin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	3589.3	Semi standard non polar	33892256
3-Hydroxyphloretin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3575.0	Semi standard non polar	33892256
3-Hydroxyphloretin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3514.5	Semi standard non polar	33892256
3-Hydroxyphloretin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3774.6	Semi standard non polar	33892256
3-Hydroxyphloretin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3744.1	Semi standard non polar	33892256
3-Hydroxyphloretin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3710.5	Semi standard non polar	33892256
3-Hydroxyphloretin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3719.7	Semi standard non polar	33892256
3-Hydroxyphloretin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)=C1	3928.8	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 - 3-Hydroxyphloretin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1910000000-0ef84a28c69644200d52	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxyphloretin GC-MS (5 TMS) - 70eV, Positive	splash10-000i-1021039000-ac982bae5c6afd154a17	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hydroxyphloretin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 3-Hydroxyphloretin 10V, Positive-QTOF	splash10-0006-0390000000-be8ff35e854b5cde9c9f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 20V, Positive-QTOF	splash10-0udi-0920000000-2e8a36fe989fe1d5ef88	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 40V, Positive-QTOF	splash10-0udi-2900000000-02a72420e5d008353b74	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 10V, Negative-QTOF	splash10-000i-0290000000-e1610d765c2a1143c872	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 20V, Negative-QTOF	splash10-004r-0940000000-ca10ba93055f5da39432	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 40V, Negative-QTOF	splash10-004i-2920000000-220041e6e32f789cb0e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 10V, Positive-QTOF	splash10-0006-0590000000-01e9d01edbf08f810cc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 20V, Positive-QTOF	splash10-0udr-0900000000-4532f8893a90aa19891d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 40V, Positive-QTOF	splash10-014i-4910000000-d3254258c3a8c172c00b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 10V, Negative-QTOF	splash10-000i-0590000000-cedd6c867f49b8ee779f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 20V, Negative-QTOF	splash10-002r-1970000000-892c836fd8163590383e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hydroxyphloretin 40V, Negative-QTOF	splash10-004l-4930000000-4ce57c4bc5a73dc0abb3	2021-09-24	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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11778945

PDB ID

Not Available

ChEBI ID

562298

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 ]

Enzymes

Enzyme Details

1. 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

3-Hydroxyphloretin → 3,4,5-trihydroxy-6-{2-hydroxy-5-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenoxy}oxane-2-carboxylic acid	details
3-Hydroxyphloretin → 6-{2-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-Hydroxyphloretin → 6-{4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
3-Hydroxyphloretin → 3,4,5-trihydroxy-6-{2-hydroxy-4-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenoxy}oxane-2-carboxylic acid	details

Enzyme Details

2. 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

3-Hydroxyphloretin → {2-hydroxy-5-[3-oxo-3-(2,4,6-trihydroxyphenyl)propyl]phenyl}oxidanesulfonic acid	details

Showing metabocard for 3-Hydroxyphloretin (HMDB0029253)

MOL for HMDB0029253 (3-Hydroxyphloretin)

3D MOL for HMDB0029253 (3-Hydroxyphloretin)

3D SDF for HMDB0029253 (3-Hydroxyphloretin)

3D-SDF for HMDB0029253 (3-Hydroxyphloretin)

PDB for HMDB0029253 (3-Hydroxyphloretin)

3D PDB for HMDB0029253 (3-Hydroxyphloretin)

SMILES for HMDB0029253 (3-Hydroxyphloretin)

INCHI for HMDB0029253 (3-Hydroxyphloretin)

Structure for HMDB0029253 (3-Hydroxyphloretin)

3D Structure for HMDB0029253 (3-Hydroxyphloretin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions