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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:06 UTC

Update Date

2022-03-07 02:53:25 UTC

HMDB ID

HMDB0032671

Secondary Accession Numbers

HMDB32671

Metabolite Identification

Common Name

(E)-2',4,4'-Trihydroxy-3-prenylchalcone

Description

(E)-2',4,4'-Trihydroxy-3-prenylchalcone, also known as 3-prenyl-4,2',4'-trihydroxychalcone or licoagrochalcone a, 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. Thus, (e)-2',4,4'-trihydroxy-3-prenylchalcone is considered to be a flavonoid. Based on a literature review a significant number of articles have been published on (E)-2',4,4'-Trihydroxy-3-prenylchalcone.

Structure

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

HMDB0032671
     RDKit          3D
(E)-2',4,4'-Trihydroxy-3-prenylchalcone
 44 45  0  0  0  0  0  0  0  0999 V2000
   -5.7468    0.7588   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886    1.0134   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    2.2955   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    0.0319    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    0.2273    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.7354    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.3748    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -1.2803    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.7852    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.4826    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -1.2187   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -2.3188    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.0550   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    1.1722   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.3054   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    2.2021   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    3.3063   -1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275    0.9841   -1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338   -0.1663   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -1.3202   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -2.5627    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -2.9428    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -2.0364    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -2.4281    2.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911    0.3666   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649    0.0044   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576    1.6812   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    3.0470   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    2.1182   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    2.7892    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -0.9385    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    1.2355    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.1765    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    0.6623    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.2504    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -2.5594    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    1.3770   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    3.2595   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449    3.9223   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    0.8731   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185   -2.2220   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -3.2996    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -3.9651    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -3.3684    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  6  1  0
 19 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
M  END


  Mrv0541 05061306372D          

 24 25  0  0  0  0            999 V2000
    2.1434    2.0625    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
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    2.8579   -4.1250    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
    5.7158    0.8250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    5.0013   -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
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    4.2868   -2.4750    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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  2  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 17  2  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032671

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=CC(\C=C\C(=O)C2=C(O)C=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3/b10-5+

> <INCHI_KEY>
TVUGLERLRIQATC-BJMVGYQFSA-N

> <FORMULA>
C20H20O4

> <MOLECULAR_WEIGHT>
324.3704

> <EXACT_MASS>
324.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.93519451776794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
5.358196343333335

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.680302387735027

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.739927907253223

> <JCHEM_PKA_STRONGEST_BASIC>
-5.917849611544182

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
97.06249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
licoagrochalcone A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032671
     RDKit          3D
(E)-2',4,4'-Trihydroxy-3-prenylchalcone
 44 45  0  0  0  0  0  0  0  0999 V2000
   -5.7468    0.7588   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886    1.0134   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    2.2955   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    0.0319    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    0.2273    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.7354    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.3748    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -1.2803    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.7852    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.4826    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -1.2187   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -2.3188    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.0550   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    1.1722   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.3054   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    2.2021   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    3.3063   -1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275    0.9841   -1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338   -0.1663   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -1.3202   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -2.5627    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -2.9428    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -2.0364    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -2.4281    2.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911    0.3666   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649    0.0044   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576    1.6812   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    3.0470   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    2.1182   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    2.7892    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -0.9385    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    1.2355    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.1765    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    0.6623    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.2504    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -2.5594    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    1.3770   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    3.2595   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449    3.9223   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    0.8731   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185   -2.2220   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -3.2996    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -3.9651    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -3.3684    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  6  1  0
 19 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -0.770   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       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3    6   13                                                       
CONECT    4    9   14                                                       
CONECT    5   10   14                                                       
CONECT    6    3   15                                                       
CONECT    7    8   16                                                       
CONECT    8    7   17                                                       
CONECT    9    4   18                                                       
CONECT   10    5   19                                                       
CONECT   11   14   15                                                       
CONECT   12   16   20                                                       
CONECT   13    1    2    3                                                  
CONECT   14    4    5   11                                                  
CONECT   15    6   11   18                                                  
CONECT   16    7   12   21                                                  
CONECT   17    8   19   20                                                  
CONECT   18    9   15   22                                                  
CONECT   19   10   17   23                                                  
CONECT   20   12   17   24                                                  
CONECT   21   16                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0032671
HETATM    1  C1  UNL     1      -5.747   0.759  -1.757  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.789   1.013  -0.634  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.093   2.296  -0.465  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.574   0.032   0.227  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.645   0.227   1.346  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.507  -0.735   1.315  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.232  -0.375   0.916  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.179  -1.280   0.891  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.127  -0.785   0.452  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.217  -1.483   0.361  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.556  -1.219  -0.028  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.295  -2.319   0.062  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.265  -0.055  -0.486  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.710   1.172  -0.648  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.411   2.305  -1.093  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.742   2.202  -1.392  1.00  0.00           C  
HETATM   17  O2  UNL     1       6.469   3.306  -1.837  1.00  0.00           O  
HETATM   18  C16 UNL     1       6.328   0.984  -1.240  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.634  -0.166  -0.792  1.00  0.00           C  
HETATM   20  O3  UNL     1       6.297  -1.320  -0.675  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.423  -2.563   1.277  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.719  -2.943   1.687  1.00  0.00           C  
HETATM   23  C20 UNL     1      -2.757  -2.036   1.707  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.025  -2.428   2.113  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.691   0.367  -1.368  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.265   0.004  -2.429  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.858   1.681  -2.363  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.437   3.047  -1.234  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.003   2.118  -0.555  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.270   2.789   0.513  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.069  -0.938   0.141  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.192   1.235   1.267  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.181   0.176   2.330  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.108   0.662   0.622  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.188   0.250   0.180  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.019  -2.559   0.676  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.676   1.377  -0.445  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.932   3.260  -1.207  1.00  0.00           H  
HETATM   39  H15 UNL     1       6.945   3.922  -1.166  1.00  0.00           H  
HETATM   40  H16 UNL     1       7.384   0.873  -1.470  1.00  0.00           H  
HETATM   41  H17 UNL     1       6.318  -2.222  -0.462  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.358  -3.300   1.275  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.902  -3.965   1.991  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.205  -3.368   2.396  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4    4
CONECT    3   28   29   30
CONECT    4    5   31
CONECT    5    6   32   33
CONECT    6    7    7   23
CONECT    7    8   34
CONECT    8    9   21   21
CONECT    9   10   10   35
CONECT   10   11   36
CONECT   11   12   12   13
CONECT   13   14   14   19
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   18
CONECT   17   39
CONECT   18   19   19   40
CONECT   19   20
CONECT   20   41
CONECT   21   22   42
CONECT   22   23   23   43
CONECT   23   24
CONECT   24   44
END

HMDB0032671
     RDKit          3D
(E)-2',4,4'-Trihydroxy-3-prenylchalcone
 44 45  0  0  0  0  0  0  0  0999 V2000
   -5.7468    0.7588   -1.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886    1.0134   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0926    2.2955   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5742    0.0319    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    0.2273    1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067   -0.7354    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323   -0.3748    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792   -1.2803    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -0.7852    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.4826    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -1.2187   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954   -2.3188    0.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -0.0550   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    1.1722   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4114    2.3054   -1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422    2.2021   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    3.3063   -1.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275    0.9841   -1.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338   -0.1663   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -1.3202   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -2.5627    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190   -2.9428    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -2.0364    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -2.4281    2.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6911    0.3666   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649    0.0044   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576    1.6812   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    3.0470   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029    2.1182   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701    2.7892    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0685   -0.9385    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    1.2355    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    0.1765    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    0.6623    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.2504    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -2.5594    0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    1.3770   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9322    3.2595   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449    3.9223   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3838    0.8731   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185   -2.2220   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3584   -3.2996    1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9024   -3.9651    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2052   -3.3684    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23  6  1  0
 19 13  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 22 43  1  0
 24 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Prenyl-4,2',4'-trihydroxychalcone	HMDB
Licoagrochalcone a	HMDB

Chemical Formula

C₂₀H₂₀O₄

Average Molecular Weight

324.3704

Monoisotopic Molecular Weight

324.136159128

IUPAC Name

(2E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]prop-2-en-1-one

Traditional Name

licoagrochalcone A

CAS Registry Number

202815-28-9

SMILES

CC(C)=CCC1=C(O)C=CC(\C=C\C(=O)C2=C(O)C=C(O)C=C2)=C1

InChI Identifier

InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3/b10-5+

InChI Key

TVUGLERLRIQATC-BJMVGYQFSA-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
Hydroxycinnamic acid or derivatives
Benzoyl
Resorcinol
Styrene
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120068 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032671)

Cellular substructure

Membrane (HMDB: HMDB0032671)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032671)

Source

Endogenous

Endogenous (HMDB: HMDB0032671)

Plant

Plant (HMDB: HMDB0032671)

Exogenous

Food

Food (HMDB: HMDB0032671)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

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	0.0057 g/L	ALOGPS
logP	4.09	ALOGPS
logP	5.36	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.74	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.06 m³·mol⁻¹	ChemAxon
Polarizability	35.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.478	30932474
DeepCCS	[M-H]-	186.12	30932474
DeepCCS	[M-2H]-	220.144	30932474
DeepCCS	[M+Na]+	195.75	30932474
AllCCS	[M+H]+	180.1	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	183.3	32859911
AllCCS	[M+Na]+	184.2	32859911
AllCCS	[M-H]-	177.3	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	176.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-2',4,4'-Trihydroxy-3-prenylchalcone	CC(C)=CCC1=C(O)C=CC(\C=C\C(=O)C2=C(O)C=C(O)C=C2)=C1	4820.0	Standard polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone	CC(C)=CCC1=C(O)C=CC(\C=C\C(=O)C2=C(O)C=C(O)C=C2)=C1	2945.9	Standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone	CC(C)=CCC1=C(O)C=CC(\C=C\C(=O)C2=C(O)C=C(O)C=C2)=C1	3276.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,1TMS,isomer #1	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O)C=C2O)=CC=C1O[Si](C)(C)C	3196.8	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,1TMS,isomer #2	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)=CC=C1O	3208.4	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,1TMS,isomer #3	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)=CC=C1O	3216.3	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,2TMS,isomer #1	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C	3125.9	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,2TMS,isomer #2	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3106.9	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,2TMS,isomer #3	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O	3135.4	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,3TMS,isomer #1	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3126.7	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,1TBDMS,isomer #1	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3484.0	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,1TBDMS,isomer #2	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3476.2	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,1TBDMS,isomer #3	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O	3503.7	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,2TBDMS,isomer #1	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3689.3	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,2TBDMS,isomer #2	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3658.0	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,2TBDMS,isomer #3	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3665.9	Semi standard non polar	33892256
(E)-2',4,4'-Trihydroxy-3-prenylchalcone,3TBDMS,isomer #1	CC(C)=CCC1=CC(/C=C/C(=O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3882.5	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 - (E)-2',4,4'-Trihydroxy-3-prenylchalcone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052u-5986000000-dad20441f13bffb65829	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone GC-MS (3 TMS) - 70eV, Positive	splash10-004i-3010490000-11362303b8f460b2d203	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 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 - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 10V, Positive-QTOF	splash10-004i-0339000000-e9a964a16d50bb457e25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 20V, Positive-QTOF	splash10-01bi-2942000000-c14e533d30e71310cb0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 40V, Positive-QTOF	splash10-014r-6910000000-6858546c066653302c2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 10V, Negative-QTOF	splash10-00di-0209000000-e2c93bb5f886a438059d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 20V, Negative-QTOF	splash10-00di-0639000000-fc0f34548ea4770e9880	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 40V, Negative-QTOF	splash10-0a4i-5930000000-d9e76381c8a6b0682b02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 10V, Negative-QTOF	splash10-00di-0009000000-b64caba2598a2db6662e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 20V, Negative-QTOF	splash10-00dr-0829000000-f2fbcee6cef9c8eb48a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 40V, Negative-QTOF	splash10-01c9-1930000000-7ca5855ccf234de3a209	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 10V, Positive-QTOF	splash10-014i-0292000000-5b1c2d7153bcd6de4d7c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 20V, Positive-QTOF	splash10-0a4j-1961000000-c49e549086fa7457360a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2',4,4'-Trihydroxy-3-prenylchalcone 40V, Positive-QTOF	splash10-017u-2940000000-2a68475ec97ab2a815a5	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

FDB010625

KNApSAcK ID

C00014456

Chemspider ID

9274517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11099375

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 (E)-2',4,4'-Trihydroxy-3-prenylchalcone (HMDB0032671)

MOL for HMDB0032671 ((E)-2',4,4'-Trihydroxy-3-prenylchalcone)

3D MOL for HMDB0032671 ((E)-2',4,4'-Trihydroxy-3-prenylchalcone)

3D SDF for HMDB0032671 ((E)-2',4,4'-Trihydroxy-3-prenylchalcone)

3D-SDF for HMDB0032671 ((E)-2',4,4'-Trihydroxy-3-prenylchalcone)

PDB for HMDB0032671 ((E)-2',4,4'-Trihydroxy-3-prenylchalcone)

3D PDB for HMDB0032671 ((E)-2',4,4'-Trihydroxy-3-prenylchalcone)

SMILES for HMDB0032671 ((E)-2',4,4'-Trihydroxy-3-prenylchalcone)

INCHI for HMDB0032671 ((E)-2',4,4'-Trihydroxy-3-prenylchalcone)

Structure for HMDB0032671 ((E)-2',4,4'-Trihydroxy-3-prenylchalcone)

3D Structure for HMDB0032671 ((E)-2',4,4'-Trihydroxy-3-prenylchalcone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra