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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:01 UTC

Update Date

2022-03-07 02:53:15 UTC

HMDB ID

HMDB0032129

Secondary Accession Numbers

HMDB32129

Metabolite Identification

Common Name

2',5'-Dihydroxychalcone

Description

2',5'-Dihydroxychalcone belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone skeleton that carries a hydroxyl group at the 2'-position. Based on a literature review a significant number of articles have been published on 2',5'-Dihydroxychalcone.

Structure

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

HMDB0032129
     RDKit          3D
2',5'-Dihydroxychalcone
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.8499    0.5421    2.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    0.0664    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.7350    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    0.6374   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    1.4613   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.4244   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    3.1865   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    2.9412   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    1.9693   -2.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.2434   -2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -0.9679    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -1.6140   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623   -2.6329   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -3.2850   -1.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -3.0154    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -2.3800    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -1.3883    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -0.7675    3.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    1.5331    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -0.0879   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    2.6353    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    3.9414   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    3.5263   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.8055   -3.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.4766   -2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -1.4125   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -4.1255   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -3.8091    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -2.6819    2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -0.9571    4.1358 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 10  5  1  0
 17 11  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 18 30  1  0
M  END


  Mrv0541 05061306232D          

 18 19  0  0  0  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032129

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+

> <INCHI_KEY>
PZVRZRARFZZBCA-SOFGYWHQSA-N

> <FORMULA>
C15H12O3

> <MOLECULAR_WEIGHT>
240.254

> <EXACT_MASS>
240.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.488066433915627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.933194665666666

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.71049017075106

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.585615044281276

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9226407587905365

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
70.83879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-(2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032129
     RDKit          3D
2',5'-Dihydroxychalcone
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.8499    0.5421    2.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    0.0664    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.7350    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    0.6374   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    1.4613   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.4244   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    3.1865   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    2.9412   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    1.9693   -2.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.2434   -2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -0.9679    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -1.6140   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623   -2.6329   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -3.2850   -1.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -3.0154    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -2.3800    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -1.3883    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -0.7675    3.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    1.5331    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -0.0879   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    2.6353    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    3.9414   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    3.5263   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.8055   -3.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.4766   -2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -1.4125   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -4.1255   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -3.8091    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -2.6819    2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -0.9571    4.1358 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 10  5  1  0
 17 11  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   11                                                       
CONECT    5    3   11                                                       
CONECT    6    8   11                                                       
CONECT    7    9   12                                                       
CONECT    8    6   14                                                       
CONECT    9    7   15                                                       
CONECT   10   12   13                                                       
CONECT   11    4    5    6                                                  
CONECT   12    7   10   16                                                  
CONECT   13   10   14   15                                                  
CONECT   14    8   13   17                                                  
CONECT   15    9   13   18                                                  
CONECT   16   12                                                            
CONECT   17   14                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0032129
HETATM    1  O1  UNL     1      -0.850   0.542   2.716  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.720   0.066   1.476  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.327   0.735   0.786  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.827   0.637  -0.406  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.950   1.461  -0.925  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.594   2.424  -0.209  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.648   3.187  -0.719  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.047   2.941  -2.015  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.413   1.969  -2.769  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.386   1.243  -2.237  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.647  -0.968   1.173  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.717  -1.614  -0.024  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.662  -2.633  -0.260  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.725  -3.285  -1.484  1.00  0.00           O  
HETATM   15  C13 UNL     1      -3.550  -3.015   0.706  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.499  -2.380   1.918  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.577  -1.388   2.143  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.544  -0.768   3.361  1.00  0.00           O  
HETATM   19  H1  UNL     1       0.852   1.533   1.396  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.402  -0.088  -1.063  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.307   2.635   0.795  1.00  0.00           H  
HETATM   22  H4  UNL     1       4.136   3.941  -0.123  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.867   3.526  -2.429  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.756   1.806  -3.787  1.00  0.00           H  
HETATM   25  H7  UNL     1       1.877   0.477  -2.815  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.083  -1.413  -0.862  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.192  -4.125  -1.686  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.289  -3.809   0.528  1.00  0.00           H  
HETATM   29  H11 UNL     1      -4.200  -2.682   2.680  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.134  -0.957   4.136  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6    6   10
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   25
CONECT   11   12   12   17
CONECT   12   13   26
CONECT   13   14   15   15
CONECT   14   27
CONECT   15   16   28
CONECT   16   17   17   29
CONECT   17   18
CONECT   18   30
END

HMDB0032129
     RDKit          3D
2',5'-Dihydroxychalcone
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.8499    0.5421    2.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203    0.0664    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    0.7350    0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    0.6374   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    1.4613   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    2.4244   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    3.1865   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    2.9412   -2.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    1.9693   -2.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855    1.2434   -2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -0.9679    1.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7175   -1.6140   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623   -2.6329   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -3.2850   -1.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -3.0154    0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -2.3800    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -1.3883    2.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -0.7675    3.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524    1.5331    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -0.0879   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    2.6353    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    3.9414   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    3.5263   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558    1.8055   -3.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769    0.4766   -2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0830   -1.4125   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -4.1255   -1.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -3.8091    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -2.6819    2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1336   -0.9571    4.1358 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
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 10  5  1  0
 17 11  1  0
  3 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
 18 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2,5-Dihydroxyphenyl)-3-phenyl-2-propen-1-one	HMDB
2,5-Dihydroxyphenyl styryl ketone	HMDB
2',5'-Dihydroxychalcone	MeSH

Chemical Formula

C₁₅H₁₂O₃

Average Molecular Weight

240.254

Monoisotopic Molecular Weight

240.07864425

IUPAC Name

(2E)-1-(2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one

Traditional Name

(2E)-1-(2,5-dihydroxyphenyl)-3-phenylprop-2-en-1-one

CAS Registry Number

19312-13-1

SMILES

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

InChI Identifier

InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+

InChI Key

PZVRZRARFZZBCA-SOFGYWHQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxychalcones. These are organic compounds containing chalcone 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'-Hydroxychalcones

Alternative Parents

Substituents

2'-hydroxychalcone
Cinnamylphenol
Benzoyl
Hydroquinone
Styrene
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Vinylogous acid
Ketone
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032129)

Cellular substructure

Membrane (HMDB: HMDB0032129)

Source

Endogenous

Endogenous (HMDB: HMDB0032129)

Plant

Plant (HMDB: HMDB0032129)

Exogenous

Food

Food (HMDB: HMDB0032129)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 °C	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	0.14 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.93	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.84 m³·mol⁻¹	ChemAxon
Polarizability	25.49 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
DeepCCS	[M+H]+	156.302	30932474
DeepCCS	[M-H]-	153.907	30932474
DeepCCS	[M-2H]-	186.791	30932474
DeepCCS	[M+Na]+	162.307	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	150.5	32859911
AllCCS	[M+NH4]+	158.6	32859911
AllCCS	[M+Na]+	159.7	32859911
AllCCS	[M-H]-	154.4	32859911
AllCCS	[M+Na-2H]-	153.9	32859911
AllCCS	[M+HCOO]-	153.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',5'-Dihydroxychalcone	OC1=CC(C(=O)\C=C\C2=CC=CC=C2)=C(O)C=C1	3737.5	Standard polar	33892256
2',5'-Dihydroxychalcone	OC1=CC(C(=O)\C=C\C2=CC=CC=C2)=C(O)C=C1	2307.8	Standard non polar	33892256
2',5'-Dihydroxychalcone	OC1=CC(C(=O)\C=C\C2=CC=CC=C2)=C(O)C=C1	2517.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',5'-Dihydroxychalcone,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(O)C(C(=O)/C=C/C2=CC=CC=C2)=C1	2382.7	Semi standard non polar	33892256
2',5'-Dihydroxychalcone,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(O)C=C1C(=O)/C=C/C1=CC=CC=C1	2396.4	Semi standard non polar	33892256
2',5'-Dihydroxychalcone,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C(C(=O)/C=C/C2=CC=CC=C2)=C1	2420.8	Semi standard non polar	33892256
2',5'-Dihydroxychalcone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(O)C(C(=O)/C=C/C2=CC=CC=C2)=C1	2654.2	Semi standard non polar	33892256
2',5'-Dihydroxychalcone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(O)C=C1C(=O)/C=C/C1=CC=CC=C1	2657.6	Semi standard non polar	33892256
2',5'-Dihydroxychalcone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)/C=C/C2=CC=CC=C2)=C1	2909.9	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 - 2',5'-Dihydroxychalcone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-2960000000-867e5c798ef0a2333616	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',5'-Dihydroxychalcone GC-MS (2 TMS) - 70eV, Positive	splash10-00yi-7479000000-72b340759d515c18af49	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',5'-Dihydroxychalcone 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 - 2',5'-Dihydroxychalcone 10V, Positive-QTOF	splash10-0006-0390000000-81b4f63a6df1700c94b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',5'-Dihydroxychalcone 20V, Positive-QTOF	splash10-0016-1940000000-7c7baca2a64357df6827	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',5'-Dihydroxychalcone 40V, Positive-QTOF	splash10-0pec-5900000000-9bc39fd87a06fab117b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',5'-Dihydroxychalcone 10V, Negative-QTOF	splash10-000i-0290000000-ec0eda2f077ca1781e86	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',5'-Dihydroxychalcone 20V, Negative-QTOF	splash10-000i-0980000000-6f2910f457a718cc5dac	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',5'-Dihydroxychalcone 40V, Negative-QTOF	splash10-0a4i-4910000000-ac5f3486022c70181146	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',5'-Dihydroxychalcone 10V, Negative-QTOF	splash10-000i-0290000000-2c5461344e7f2bb1f65f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',5'-Dihydroxychalcone 20V, Negative-QTOF	splash10-0abi-0940000000-8240ad23a8228b523bef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',5'-Dihydroxychalcone 40V, Negative-QTOF	splash10-0udi-4900000000-f8ac2c8c71085d376701	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',5'-Dihydroxychalcone 10V, Positive-QTOF	splash10-0006-0090000000-aced1e4e59a742192982	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',5'-Dihydroxychalcone 20V, Positive-QTOF	splash10-0f89-0920000000-6e7c015701c444a54feb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',5'-Dihydroxychalcone 40V, Positive-QTOF	splash10-0uk9-2900000000-972193b1e53cea4e278f	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008852

KNApSAcK ID

Not Available

Chemspider ID

4722867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5851813

PDB ID

Not Available

ChEBI ID

168658

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2',5'-Dihydroxychalcone (HMDB0032129)

MOL for HMDB0032129 (2',5'-Dihydroxychalcone)

3D MOL for HMDB0032129 (2',5'-Dihydroxychalcone)

3D SDF for HMDB0032129 (2',5'-Dihydroxychalcone)

3D-SDF for HMDB0032129 (2',5'-Dihydroxychalcone)

PDB for HMDB0032129 (2',5'-Dihydroxychalcone)

3D PDB for HMDB0032129 (2',5'-Dihydroxychalcone)

SMILES for HMDB0032129 (2',5'-Dihydroxychalcone)

INCHI for HMDB0032129 (2',5'-Dihydroxychalcone)

Structure for HMDB0032129 (2',5'-Dihydroxychalcone)

3D Structure for HMDB0032129 (2',5'-Dihydroxychalcone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra