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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:37:37 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035616

Secondary Accession Numbers

HMDB35616

Metabolite Identification

Common Name

3,3',4,4'-Tetrahydroxy-2-methoxychalcone

Description

3,3',4,4'-Tetrahydroxy-2-methoxychalcone belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions. Thus, 3,3',4,4'-tetrahydroxy-2-methoxychalcone is considered to be a flavonoid. 3,3',4,4'-Tetrahydroxy-2-methoxychalcone has been detected, but not quantified in, several different foods, such as herbs and spices, green tea, herbal tea, black tea, and teas (Camellia sinensis). This could make 3,3',4,4'-tetrahydroxy-2-methoxychalcone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,3',4,4'-Tetrahydroxy-2-methoxychalcone.

Structure

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

HMDB0035616
     RDKit          3D
3,3',4,4'-Tetrahydroxy-2-methoxychalcone
 36 37  0  0  0  0  0  0  0  0999 V2000
    2.7548   -2.6457    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -1.6902   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -0.3585   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.5247   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    0.2367   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.8676   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -1.1760   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -2.3692   -1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -0.5055   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    0.5756    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.1867    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339    0.7407    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755    1.3236    0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -0.3385   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -0.8566   -1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.9531   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    1.8964    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    2.3093    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.3979   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131    1.8032   -0.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    0.0580   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -0.8309   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -2.1637    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -3.2341    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -3.3410    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.0257    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.6676   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.9775    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    2.0515    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    2.1322    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0330   -0.3876   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -1.8104   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.6121    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    3.3703    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557    2.7680   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -1.7939   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21  3  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
 22 36  1  0
M  END


  Mrv0541 05061308362D          

 22 23  0  0  0  0            999 V2000
   -5.7158    0.0000    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    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
   -5.0013   -2.8875    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
   -6.4302   -3.7125    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
   -5.7158   -4.1250    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
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16  9  2  0  0  0  0
 16 15  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035616

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-22-16-9(3-7-13(19)15(16)21)2-5-11(17)10-4-6-12(18)14(20)8-10/h2-8,18-21H,1H3/b5-2+

> <INCHI_KEY>
BICPGUILWBQAEY-GORDUTHDSA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.2788

> <EXACT_MASS>
302.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.38531839564685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(3,4-dihydroxyphenyl)prop-2-en-1-one

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.5183927566666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.274839653268813

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9571254301255445

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917356127025915

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
81.2638

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(3,4-dihydroxyphenyl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035616
     RDKit          3D
3,3',4,4'-Tetrahydroxy-2-methoxychalcone
 36 37  0  0  0  0  0  0  0  0999 V2000
    2.7548   -2.6457    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -1.6902   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -0.3585   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.5247   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    0.2367   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.8676   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -1.1760   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -2.3692   -1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -0.5055   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    0.5756    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.1867    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339    0.7407    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755    1.3236    0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -0.3385   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -0.8566   -1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.9531   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    1.8964    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    2.3093    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.3979   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131    1.8032   -0.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    0.0580   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -0.8309   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -2.1637    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -3.2341    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -3.3410    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.0257    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.6676   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.9775    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    2.0515    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    2.1322    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0330   -0.3876   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -1.8104   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.6121    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    3.3703    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557    2.7680   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -1.7939   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21  3  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
 22 36  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     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    5    9                                                       
CONECT    3    7    9                                                       
CONECT    4    6   10                                                       
CONECT    5    2   11                                                       
CONECT    6    4   12                                                       
CONECT    7    3   13                                                       
CONECT    8   10   14                                                       
CONECT    9    2    3   16                                                  
CONECT   10    4    8   11                                                  
CONECT   11    5   10   17                                                  
CONECT   12    6   14   18                                                  
CONECT   13    7   15   19                                                  
CONECT   14    8   12   20                                                  
CONECT   15   13   16   21                                                  
CONECT   16    9   15   22                                                  
CONECT   17   11                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    1   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0035616
HETATM    1  C1  UNL     1       2.755  -2.646   0.490  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.761  -1.690  -0.569  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.966  -0.358  -0.371  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.960   0.525  -0.184  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.521   0.237  -0.248  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.044  -0.868  -0.648  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.445  -1.176  -0.711  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.642  -2.369  -1.240  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.641  -0.505  -0.346  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.746   0.576   0.484  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.990   1.187   0.688  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.134   0.741   0.081  1.00  0.00           C  
HETATM   13  O3  UNL     1      -6.376   1.324   0.263  1.00  0.00           O  
HETATM   14  C11 UNL     1      -5.029  -0.339  -0.744  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.158  -0.857  -1.402  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.824  -0.953  -0.960  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.267   1.896   0.028  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.586   2.309   0.038  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.602   1.398  -0.157  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.913   1.803  -0.149  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.293   0.058  -0.363  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.334  -0.831  -0.555  1.00  0.00           O  
HETATM   23  H1  UNL     1       2.838  -2.164   1.478  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.822  -3.234   0.370  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.597  -3.341   0.295  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.183   1.026   0.034  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.652  -1.668  -1.016  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.908   0.977   1.048  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.078   2.052   1.349  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.410   2.132   0.891  1.00  0.00           H  
HETATM   31  H9  UNL     1      -7.033  -0.388  -1.228  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.820  -1.810  -1.637  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.478   2.612   0.180  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.827   3.370   0.202  1.00  0.00           H  
HETATM   35  H13 UNL     1       6.156   2.768  -0.002  1.00  0.00           H  
HETATM   36  H14 UNL     1       5.132  -1.794  -0.704  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   17
CONECT    5    6    6   26
CONECT    6    7   27
CONECT    7    8    8    9
CONECT    9   10   10   16
CONECT   10   11   28
CONECT   11   12   12   29
CONECT   12   13   14
CONECT   13   30
CONECT   14   15   16   16
CONECT   15   31
CONECT   16   32
CONECT   17   18   18   33
CONECT   18   19   34
CONECT   19   20   21   21
CONECT   20   35
CONECT   21   22
CONECT   22   36
END

HMDB0035616
     RDKit          3D
3,3',4,4'-Tetrahydroxy-2-methoxychalcone
 36 37  0  0  0  0  0  0  0  0999 V2000
    2.7548   -2.6457    0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -1.6902   -0.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -0.3585   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    0.5247   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5206    0.2367   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.8676   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451   -1.1760   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -2.3692   -1.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414   -0.5055   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    0.5756    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904    1.1867    0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339    0.7407    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3755    1.3236    0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0290   -0.3385   -0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1575   -0.8566   -1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -0.9531   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    1.8964    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    2.3093    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    1.3979   -0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9131    1.8032   -0.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    0.0580   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -0.8309   -0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -2.1637    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -3.2341    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969   -3.3410    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826    1.0257    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522   -1.6676   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.9775    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    2.0515    1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101    2.1322    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0330   -0.3876   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198   -1.8104   -1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.6121    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267    3.3703    0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557    2.7680   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324   -1.7939   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21  3  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  6 27  1  0
 10 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,3',4'-Tetrahydroxy-2-methoxychalcone	HMDB

Chemical Formula

C₁₆H₁₄O₆

Average Molecular Weight

302.2788

Monoisotopic Molecular Weight

302.07903818

IUPAC Name

(2E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(3,4-dihydroxyphenyl)prop-2-en-1-one

Traditional Name

(2E)-3-(3,4-dihydroxy-2-methoxyphenyl)-1-(3,4-dihydroxyphenyl)prop-2-en-1-one

CAS Registry Number

197227-39-7

SMILES

COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1O

InChI Identifier

InChI=1S/C16H14O6/c1-22-16-9(3-7-13(19)15(16)21)2-5-11(17)10-4-6-12(18)14(20)8-10/h2-8,18-21H,1H3/b5-2+

InChI Key

BICPGUILWBQAEY-GORDUTHDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as retrochalcones. These are a form of normal chalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

Retrochalcones

Alternative Parents

Substituents

Retrochalcone
Cinnamylphenol
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Benzoyl
Catechol
Methoxybenzene
Phenol ether
Aryl ketone
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Enone
Acryloyl-group
Alpha,beta-unsaturated ketone
Ketone
Ether
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120436 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0035616)

Cellular substructure

Membrane (HMDB: HMDB0035616)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035616)

Source

Exogenous

Food

Food (HMDB: HMDB0035616)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0035616)

Not Available

Nutrient (HMDB: HMDB0035616)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	196 °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	0.06 g/L	ALOGPS
logP	2.78	ALOGPS
logP	2.52	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.96	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.26 m³·mol⁻¹	ChemAxon
Polarizability	30.39 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]+	172.163	30932474
DeepCCS	[M-H]-	169.805	30932474
DeepCCS	[M-2H]-	203.73	30932474
DeepCCS	[M+Na]+	178.958	30932474
AllCCS	[M+H]+	170.6	32859911
AllCCS	[M+H-H2O]+	166.9	32859911
AllCCS	[M+NH4]+	174.0	32859911
AllCCS	[M+Na]+	175.0	32859911
AllCCS	[M-H]-	168.9	32859911
AllCCS	[M+Na-2H]-	168.5	32859911
AllCCS	[M+HCOO]-	168.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3',4,4'-Tetrahydroxy-2-methoxychalcone	COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1O	5076.2	Standard polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone	COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1O	3104.5	Standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone	COC1=C(\C=C\C(=O)C2=CC(O)=C(O)C=C2)C=CC(O)=C1O	3291.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,1TMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=CC(O)=C1O	3129.5	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,1TMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=CC(O)=C1O	3168.7	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,1TMS,isomer #3	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O)=C2)C=CC(O[Si](C)(C)C)=C1O	3145.9	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,1TMS,isomer #4	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O)=C2)C=CC(O)=C1O[Si](C)(C)C	3121.6	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=CC(O)=C1O	3015.5	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=CC(O[Si](C)(C)C)=C1O	3039.8	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TMS,isomer #3	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=CC(O)=C1O[Si](C)(C)C	3013.7	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TMS,isomer #4	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=CC(O[Si](C)(C)C)=C1O	3075.8	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TMS,isomer #5	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=CC(O)=C1O[Si](C)(C)C	3050.9	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TMS,isomer #6	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O)=C2)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3026.6	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,3TMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=CC(O[Si](C)(C)C)=C1O	3007.5	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,3TMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=CC(O)=C1O[Si](C)(C)C	2989.1	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,3TMS,isomer #3	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2984.8	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,3TMS,isomer #4	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3014.9	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,4TMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3012.6	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,1TBDMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O)=C1O	3442.7	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,1TBDMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=CC(O)=C1O	3475.0	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,1TBDMS,isomer #3	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	3463.5	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,1TBDMS,isomer #4	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O)=C2)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	3442.0	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TBDMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O)=C1O	3618.8	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TBDMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	3646.0	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TBDMS,isomer #3	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	3597.5	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TBDMS,isomer #4	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	3687.5	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TBDMS,isomer #5	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	3636.9	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,2TBDMS,isomer #6	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3618.6	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,3TBDMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O	3780.2	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,3TBDMS,isomer #2	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O)=C1O[Si](C)(C)C(C)(C)C	3726.9	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,3TBDMS,isomer #3	COC1=C(/C=C/C(=O)C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3753.4	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,3TBDMS,isomer #4	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3794.7	Semi standard non polar	33892256
3,3',4,4'-Tetrahydroxy-2-methoxychalcone,4TBDMS,isomer #1	COC1=C(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3884.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0951000000-f2f2cb83c5fb6350685f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone GC-MS (4 TMS) - 70eV, Positive	splash10-004i-0000090000-8c0e459bd5da537d30f0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 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 - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 10V, Positive-QTOF	splash10-0udi-0429000000-789216f41d73f2ac0ace	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 20V, Positive-QTOF	splash10-0f79-0932000000-1f193024d1b4b22926af	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 40V, Positive-QTOF	splash10-0a4i-5910000000-3e2ce8637160fad9d911	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 10V, Negative-QTOF	splash10-0udi-0219000000-962fcb0f40ea03e9610e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 20V, Negative-QTOF	splash10-0udi-0987000000-76b7a5d6ba9ac06af2f3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 40V, Negative-QTOF	splash10-0abj-2940000000-662279428e4f12e3943f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 10V, Negative-QTOF	splash10-0udi-0009000000-5a74a37a70cb4927f6c5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 20V, Negative-QTOF	splash10-014i-0290000000-d60f1218ee5b984fdd64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 40V, Negative-QTOF	splash10-01bi-2890000000-7d362ffb6f1f470cc964	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 10V, Positive-QTOF	splash10-0udi-0319000000-e1de31248df59da64973	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 20V, Positive-QTOF	splash10-0uds-0941000000-c1f4c5b00d0bdbdaa4e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3',4,4'-Tetrahydroxy-2-methoxychalcone 40V, Positive-QTOF	splash10-00li-2930000000-85dc2590865e140b87b5	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

FDB014320

KNApSAcK ID

C00014432

Chemspider ID

4979581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6478421

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3,3',4,4'-Tetrahydroxy-2-methoxychalcone (HMDB0035616)

MOL for HMDB0035616 (3,3',4,4'-Tetrahydroxy-2-methoxychalcone)

3D MOL for HMDB0035616 (3,3',4,4'-Tetrahydroxy-2-methoxychalcone)

3D SDF for HMDB0035616 (3,3',4,4'-Tetrahydroxy-2-methoxychalcone)

3D-SDF for HMDB0035616 (3,3',4,4'-Tetrahydroxy-2-methoxychalcone)

PDB for HMDB0035616 (3,3',4,4'-Tetrahydroxy-2-methoxychalcone)

3D PDB for HMDB0035616 (3,3',4,4'-Tetrahydroxy-2-methoxychalcone)

SMILES for HMDB0035616 (3,3',4,4'-Tetrahydroxy-2-methoxychalcone)

INCHI for HMDB0035616 (3,3',4,4'-Tetrahydroxy-2-methoxychalcone)

Structure for HMDB0035616 (3,3',4,4'-Tetrahydroxy-2-methoxychalcone)

3D Structure for HMDB0035616 (3,3',4,4'-Tetrahydroxy-2-methoxychalcone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra