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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:49:38 UTC

Update Date

2022-03-07 02:56:54 UTC

HMDB ID

HMDB0041168

Secondary Accession Numbers

HMDB41168

Metabolite Identification

Common Name

Myrigalone G

Description

Myrigalone G belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position. Thus, myrigalone g is considered to be a flavonoid. Myrigalone G has been detected, but not quantified in, herbs and spices. This could make myrigalone g a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myrigalone G.

Structure

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

HMDB0041168
     RDKit          3D
Myrigalone G
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.1649    2.0259   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.8596    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    0.5158   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    1.2601   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    0.8438   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.6316   -2.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.2928   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -0.8298   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -1.9112   -0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.3375   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.7031   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    0.1996   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905   -0.4043   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953   -0.8710    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -0.7364    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.1318    2.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    0.3161    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -1.0308    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -2.1962    0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.6299    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -1.4393    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    2.0018   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    2.9444    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    2.0077    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    2.1600   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.7647   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -1.2120   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -0.0114   -3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.5979   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    1.0177   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -0.5160   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598   -1.3485    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -1.1021    2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.0328    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    0.7883    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.7117    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -1.3417    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.0516    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -2.4994    1.1704 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20  3  1  0
 17 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END

  Mrv0541 05061312262D          

 21 22  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21  2  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041168

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3

> <INCHI_KEY>
BMBFYUFAFGLKJJ-UHFFFAOYSA-N

> <FORMULA>
C17H18O4

> <MOLECULAR_WEIGHT>
286.3224

> <EXACT_MASS>
286.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.843898767996194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-phenylpropan-1-one

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
4.8584212996666665

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.52403604223625

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.311180071965303

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6038813032996595

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
81.24989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-phenylpropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041168
     RDKit          3D
Myrigalone G
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.1649    2.0259   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.8596    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    0.5158   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    1.2601   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    0.8438   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.6316   -2.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.2928   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -0.8298   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -1.9112   -0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.3375   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.7031   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    0.1996   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905   -0.4043   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953   -0.8710    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -0.7364    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.1318    2.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    0.3161    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -1.0308    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -2.1962    0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.6299    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -1.4393    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    2.0018   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    2.9444    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    2.0077    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    2.1600   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.7647   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -1.2120   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -0.0114   -3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.5979   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    1.0177   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -0.5160   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598   -1.3485    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -1.1021    2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.0328    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    0.7883    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.7117    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -1.3417    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.0516    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -2.4994    1.1704 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20  3  1  0
 17 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   21                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   12                                                       
CONECT    7    5   12                                                       
CONECT    8    9   12                                                       
CONECT    9    8   13                                                       
CONECT   10   14   15                                                       
CONECT   11    1   15   17                                                  
CONECT   12    6    7    8                                                  
CONECT   13    9   16   18                                                  
CONECT   14   10   16   19                                                  
CONECT   15   10   11   21                                                  
CONECT   16   13   14   17                                                  
CONECT   17   11   16   20                                                  
CONECT   18   13                                                            
CONECT   19   14                                                            
CONECT   20   17                                                            
CONECT   21    2   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0041168
HETATM    1  C1  UNL     1       5.165   2.026  -0.132  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.589   0.860   0.399  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.302   0.516  -0.030  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.612   1.260  -0.925  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.317   0.844  -1.307  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.695   1.632  -2.192  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.730  -0.293  -0.805  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.557  -0.830  -1.130  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.916  -1.911  -0.518  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.559  -0.337  -2.071  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.495   0.703  -1.497  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.268   0.200  -0.359  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.491  -0.404  -0.509  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.195  -0.871   0.605  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.681  -0.736   1.875  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.457  -0.132   2.026  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.788   0.316   0.921  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.500  -1.031   0.128  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.002  -2.196   0.699  1.00  0.00           O  
HETATM   20  C16 UNL     1       2.756  -0.630   0.502  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.537  -1.439   1.491  1.00  0.00           C  
HETATM   22  H1  UNL     1       5.076   2.002  -1.235  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.743   2.944   0.320  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.248   2.008   0.179  1.00  0.00           H  
HETATM   25  H4  UNL     1       3.045   2.160  -1.341  1.00  0.00           H  
HETATM   26  H5  UNL     1      -0.072   1.765  -2.678  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.256  -1.212  -2.384  1.00  0.00           H  
HETATM   28  H7  UNL     1      -1.179  -0.011  -3.037  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.895   1.598  -1.251  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.155   1.018  -2.349  1.00  0.00           H  
HETATM   31  H10 UNL     1      -4.902  -0.516  -1.488  1.00  0.00           H  
HETATM   32  H11 UNL     1      -6.160  -1.348   0.499  1.00  0.00           H  
HETATM   33  H12 UNL     1      -5.232  -1.102   2.755  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.065  -0.033   3.033  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.825   0.788   1.076  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.555  -2.712   1.358  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.094  -1.342   2.515  1.00  0.00           H  
HETATM   38  H17 UNL     1       4.578  -1.052   1.535  1.00  0.00           H  
HETATM   39  H18 UNL     1       3.603  -2.499   1.170  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5   25
CONECT    5    6    7    7
CONECT    6   26
CONECT    7    8   18
CONECT    8    9    9   10
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   13   17
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   35
CONECT   18   19   20   20
CONECT   19   36
CONECT   20   21
CONECT   21   37   38   39
END

HMDB0041168
     RDKit          3D
Myrigalone G
 39 40  0  0  0  0  0  0  0  0999 V2000
    5.1649    2.0259   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    0.8596    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3024    0.5158   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    1.2601   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    0.8438   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.6316   -2.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -0.2928   -0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -0.8298   -1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -1.9112   -0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.3375   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.7031   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2679    0.1996   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4905   -0.4043   -0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1953   -0.8710    0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6814   -0.7364    1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572   -0.1318    2.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    0.3161    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -1.0308    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017   -2.1962    0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561   -0.6299    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -1.4393    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    2.0018   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435    2.9444    0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    2.0077    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    2.1600   -1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718    1.7647   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -1.2120   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -0.0114   -3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8947    1.5979   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    1.0177   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9024   -0.5160   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598   -1.3485    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319   -1.1021    2.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0653   -0.0328    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    0.7883    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -2.7117    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -1.3417    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.0516    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -2.4994    1.1704 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20  3  1  0
 17 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2,6-Dihydroxy-4-methoxy-3-methylphenyl)-3-phenyl-1-propanone	HMDB
2',6'-Dihydroxy-4'-methoxy-3'-methyldihydrochalcone	HMDB

Chemical Formula

C₁₇H₁₈O₄

Average Molecular Weight

286.3224

Monoisotopic Molecular Weight

286.120509064

IUPAC Name

1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-phenylpropan-1-one

Traditional Name

1-(2,6-dihydroxy-4-methoxy-3-methylphenyl)-3-phenylpropan-1-one

CAS Registry Number

83247-38-5

SMILES

COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1

InChI Identifier

InChI=1S/C17H18O4/c1-11-15(21-2)10-14(19)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3

InChI Key

BMBFYUFAFGLKJJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Alkyl-phenylketone
Butyrophenone
Methoxyphenol
Phenylketone
Phenoxy compound
Anisole
Benzoyl
O-cresol
Methoxybenzene
P-cresol
Aryl alkyl ketone
Aryl ketone
Phenol ether
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120493 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041168)
Cell membrane (HMDB: HMDB0041168)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041168)

Source

Exogenous

Exogenous (HMDB: HMDB0041168)

Food

Food (HMDB: HMDB0041168)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0041168)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041168)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	169 - 171 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.5 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.04 g/L	ALOGPS
logP	3.29	ALOGPS
logP	4.86	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.25 m³·mol⁻¹	ChemAxon
Polarizability	30.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	167.386	31661259
DarkChem	[M-H]-	169.008	31661259
DeepCCS	[M+H]+	171.414	30932474
DeepCCS	[M-H]-	169.056	30932474
DeepCCS	[M-2H]-	201.942	30932474
DeepCCS	[M+Na]+	177.508	30932474
AllCCS	[M+H]+	168.2	32859911
AllCCS	[M+H-H2O]+	164.5	32859911
AllCCS	[M+NH4]+	171.6	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	170.2	32859911
AllCCS	[M+HCOO]-	170.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myrigalone G	COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1	3361.2	Standard polar	33892256
Myrigalone G	COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1	2338.2	Standard non polar	33892256
Myrigalone G	COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1	2458.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myrigalone G,1TMS,isomer #1	COC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1C	2379.4	Semi standard non polar	33892256
Myrigalone G,1TMS,isomer #2	COC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C	2389.2	Semi standard non polar	33892256
Myrigalone G,2TMS,isomer #1	COC1=CC(O[Si](C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1C	2464.1	Semi standard non polar	33892256
Myrigalone G,1TBDMS,isomer #1	COC1=CC(O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1C	2636.8	Semi standard non polar	33892256
Myrigalone G,1TBDMS,isomer #2	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C	2650.4	Semi standard non polar	33892256
Myrigalone G,2TBDMS,isomer #1	COC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1C	2914.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Myrigalone G GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-5920000000-30923d9b0dbba166fa08	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrigalone G GC-MS (2 TMS) - 70eV, Positive	splash10-014i-5915600000-245c539c3fb008930385	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrigalone G 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 - Myrigalone G 10V, Positive-QTOF	splash10-000i-0290000000-d4f207a1a2f092dcc18d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalone G 20V, Positive-QTOF	splash10-001i-1920000000-2a481799c9f012b15b27	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalone G 40V, Positive-QTOF	splash10-0r03-2900000000-b215ea6ca2c64d5c8708	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalone G 10V, Negative-QTOF	splash10-000i-0190000000-8c8bf3c0489e193fee29	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalone G 20V, Negative-QTOF	splash10-0f79-0940000000-16a7abbff4564a62816a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalone G 40V, Negative-QTOF	splash10-00kn-4910000000-4d2328dfd4d55ad1dd0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalone G 10V, Negative-QTOF	splash10-000i-0290000000-a3214ae15f9b7e584f67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalone G 20V, Negative-QTOF	splash10-0f79-0930000000-362ff849b4483866e8d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalone G 40V, Negative-QTOF	splash10-002r-4920000000-c60512708b0a94eccde7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalone G 10V, Positive-QTOF	splash10-000i-1590000000-64513917e64ed1e57a52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalone G 20V, Positive-QTOF	splash10-053r-2910000000-f157734efe6a304b81e3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalone G 40V, Positive-QTOF	splash10-0a4i-4900000000-4d83a3259702400b192a	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

FDB021059

KNApSAcK ID

C00008118

Chemspider ID

8123414

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9947802

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890161

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

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

Reactions

Myrigalone G → 3,4,5-trihydroxy-6-[3-hydroxy-5-methoxy-6-methyl-2-(3-phenylpropanoyl)phenoxy]oxane-2-carboxylic acid	details
Myrigalone G → 3,4,5-trihydroxy-6-[3-hydroxy-5-methoxy-4-methyl-2-(3-phenylpropanoyl)phenoxy]oxane-2-carboxylic acid	details

Showing metabocard for Myrigalone G (HMDB0041168)

MOL for HMDB0041168 (Myrigalone G)

3D MOL for HMDB0041168 (Myrigalone G)

3D SDF for HMDB0041168 (Myrigalone G)

3D-SDF for HMDB0041168 (Myrigalone G)

PDB for HMDB0041168 (Myrigalone G)

3D PDB for HMDB0041168 (Myrigalone G)

SMILES for HMDB0041168 (Myrigalone G)

INCHI for HMDB0041168 (Myrigalone G)

Structure for HMDB0041168 (Myrigalone G)

3D Structure for HMDB0041168 (Myrigalone G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions