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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:29:12 UTC

Update Date

2022-03-07 02:55:15 UTC

HMDB ID

HMDB0037246

Secondary Accession Numbers

HMDB37246

Metabolite Identification

Common Name

Myrigalon B

Description

Myrigalon B 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, myrigalon b is considered to be a flavonoid. Myrigalon B has been detected, but not quantified in, herbs and spices. This could make myrigalon b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Myrigalon B.

Structure

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

HMDB0037246
     RDKit          3D
Myrigalon B
 42 43  0  0  0  0  0  0  0  0999 V2000
   -5.3710    0.4003    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    0.5673    1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    0.3644    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    1.4179   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    2.7665   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    1.2409   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    2.3406   -1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -0.0270   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -0.2328   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.7929   -1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -1.4990   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -1.7243    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -0.6449    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.8025   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    0.1503   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.2808    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    1.4684    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    0.5018    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -1.0960    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -2.3797    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -0.8833    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899   -2.0114    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804   -0.2461   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -0.1939    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577    1.3418   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    2.8679   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    3.5166   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    2.9503    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    2.6034   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.4579   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -2.3384   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -1.7303    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537   -2.6940    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -1.6851   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471   -0.0001   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    2.0665    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    2.3738    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    0.6588    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -3.1231    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -2.7332    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -2.5502    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -1.6181    1.7435 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21  3  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
M  END


  Mrv0541 02241210482D          

 22 23  0  0  0  0            999 V2000
    0.0408    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    1.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037246

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3

> <INCHI_KEY>
SGSWJLOWQDDBPP-UHFFFAOYSA-N

> <FORMULA>
C18H20O4

> <MOLECULAR_WEIGHT>
300.349

> <EXACT_MASS>
300.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71790722592875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylpropan-1-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
5.371842688999999

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.907181635387682

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.742104153396491

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5859263964417716

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
86.29110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myrigalon B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037246
     RDKit          3D
Myrigalon B
 42 43  0  0  0  0  0  0  0  0999 V2000
   -5.3710    0.4003    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    0.5673    1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    0.3644    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    1.4179   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    2.7665   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    1.2409   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    2.3406   -1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -0.0270   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -0.2328   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.7929   -1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -1.4990   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -1.7243    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -0.6449    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.8025   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    0.1503   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.2808    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    1.4684    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    0.5018    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -1.0960    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -2.3797    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -0.8833    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899   -2.0114    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804   -0.2461   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -0.1939    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577    1.3418   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    2.8679   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    3.5166   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    2.9503    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    2.6034   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.4579   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -2.3384   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -1.7303    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537   -2.6940    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -1.6851   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471   -0.0001   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    2.0665    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    2.3738    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    0.6588    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -3.1231    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -2.7332    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -2.5502    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -1.6181    1.7435 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21  3  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.076   3.079   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -0.078  -1.539   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.308  -0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.308   0.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.076   1.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.308   0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.694   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.080   0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.080  -0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.312  -1.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.698  -0.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.698   0.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.312   1.539   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.694  -3.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.694  -1.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.080  -0.769   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.312  -1.539   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.698  -0.769   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.694   3.079   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.694   1.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.080   0.769   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.312   1.539   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    3                                                            
CONECT    3    2    4   15                                                  
CONECT    4    3    5   20                                                  
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    8   12                                                       
CONECT   14   15                                                            
CONECT   15    3   14   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    4   19   21                                                  
CONECT   21   16   20   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0037246
HETATM    1  C1  UNL     1      -5.371   0.400   0.131  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.288   0.567   1.039  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.016   0.364   0.520  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.345   1.418  -0.017  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.963   2.766  -0.047  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.051   1.241  -0.552  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.447   2.341  -1.070  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.466  -0.027  -0.525  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.874  -0.233  -1.064  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.467   0.793  -1.541  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.621  -1.499  -1.117  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.419  -1.724   0.143  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.413  -0.645   0.369  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.669  -0.802  -0.166  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.666   0.150  -0.009  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.395   1.281   0.697  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.136   1.468   1.249  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.150   0.502   1.081  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.159  -1.096   0.025  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.664  -2.380   0.097  1.00  0.00           O  
HETATM   21  C17 UNL     1      -2.425  -0.883   0.539  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.190  -2.011   1.135  1.00  0.00           C  
HETATM   23  H1  UNL     1      -5.080  -0.246  -0.728  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.145  -0.194   0.695  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.758   1.342  -0.259  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.755   2.868  -0.803  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.160   3.517  -0.203  1.00  0.00           H  
HETATM   28  H6  UNL     1      -3.350   2.950   0.989  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.366   2.603  -1.491  1.00  0.00           H  
HETATM   30  H8  UNL     1       2.324  -1.458  -2.009  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.953  -2.338  -1.291  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.779  -1.730   1.045  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.954  -2.694   0.129  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.948  -1.685  -0.741  1.00  0.00           H  
HETATM   35  H13 UNL     1       6.647  -0.000  -0.441  1.00  0.00           H  
HETATM   36  H14 UNL     1       6.143   2.066   0.853  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.908   2.374   1.818  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.177   0.659   1.514  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.203  -3.123   0.504  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.550  -2.733   0.389  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.564  -2.550   1.906  1.00  0.00           H  
HETATM   42  H20 UNL     1      -4.057  -1.618   1.744  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5    6
CONECT    5   26   27   28
CONECT    6    7    8    8
CONECT    7   29
CONECT    8    9   19
CONECT    9   10   10   11
CONECT   11   12   30   31
CONECT   12   13   32   33
CONECT   13   14   14   18
CONECT   14   15   34
CONECT   15   16   16   35
CONECT   16   17   36
CONECT   17   18   18   37
CONECT   18   38
CONECT   19   20   21   21
CONECT   20   39
CONECT   21   22
CONECT   22   40   41   42
END

HMDB0037246
     RDKit          3D
Myrigalon B
 42 43  0  0  0  0  0  0  0  0999 V2000
   -5.3710    0.4003    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2880    0.5673    1.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    0.3644    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    1.4179   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9632    2.7665   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    1.2409   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    2.3406   -1.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -0.0270   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -0.2328   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    0.7929   -1.5410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -1.4990   -1.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -1.7243    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -0.6449    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -0.8025   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664    0.1503   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955    1.2808    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    1.4684    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497    0.5018    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -1.0960    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643   -2.3797    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248   -0.8833    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899   -2.0114    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0804   -0.2461   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1452   -0.1939    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577    1.3418   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554    2.8679   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598    3.5166   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    2.9503    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    2.6034   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236   -1.4579   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9532   -2.3384   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7786   -1.7303    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537   -2.6940    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9484   -1.6851   -0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471   -0.0001   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1430    2.0665    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076    2.3738    1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    0.6588    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2029   -3.1231    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -2.7332    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -2.5502    1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -1.6181    1.7435 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
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21  3  1  0
 18 13  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  5 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2,6-Dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenyl-1-propanone	HMDB
2',6'-Dihydroxy-4'-methoxy-3',5'-dimethyldihydrochalcone	HMDB, MeSH
Myrigalone b	MeSH

Chemical Formula

C₁₈H₂₀O₄

Average Molecular Weight

300.349

Monoisotopic Molecular Weight

300.136159128

IUPAC Name

1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylpropan-1-one

Traditional Name

myrigalon B

CAS Registry Number

34328-55-7

SMILES

COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C

InChI Identifier

InChI=1S/C18H20O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3

InChI Key

SGSWJLOWQDDBPP-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
Xylenol
Phenoxy compound
Benzoyl
O-cresol
P-cresol
Phenol ether
Xylene
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
M-xylene
Anisole
Resorcinol
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Chalcones and dihydrochalcones (LMPK12120490 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0037246)

Cellular substructure

Membrane (HMDB: HMDB0037246)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037246)

Source

Exogenous

Food

Food (HMDB: HMDB0037246)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037246)

Not Available

Nutrient (HMDB: HMDB0037246)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	121 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.71 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	0.046 g/L	ALOGPS
logP	3.3	ALOGPS
logP	5.37	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.74	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	86.29 m³·mol⁻¹	ChemAxon
Polarizability	32.72 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
DarkChem	[M+H]+	172.336	31661259
DarkChem	[M-H]-	168.204	31661259
DeepCCS	[M+H]+	169.019	30932474
DeepCCS	[M-H]-	166.661	30932474
DeepCCS	[M-2H]-	200.22	30932474
DeepCCS	[M+Na]+	175.447	30932474
AllCCS	[M+H]+	171.9	32859911
AllCCS	[M+H-H2O]+	168.4	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	176.2	32859911
AllCCS	[M-H]-	175.1	32859911
AllCCS	[M+Na-2H]-	174.9	32859911
AllCCS	[M+HCOO]-	174.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Myrigalon B	COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C	3499.3	Standard polar	33892256
Myrigalon B	COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C	2411.9	Standard non polar	33892256
Myrigalon B	COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C	2502.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Myrigalon B,1TMS,isomer #1	COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1C	2434.6	Semi standard non polar	33892256
Myrigalon B,2TMS,isomer #1	COC1=C(C)C(O[Si](C)(C)C)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C)=C1C	2550.4	Semi standard non polar	33892256
Myrigalon B,1TBDMS,isomer #1	COC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)=C1C	2673.3	Semi standard non polar	33892256
Myrigalon B,2TBDMS,isomer #1	COC1=C(C)C(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	2979.8	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 - Myrigalon B GC-MS (Non-derivatized) - 70eV, Positive	splash10-052e-5930000000-6249ecf03b7553738cc6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrigalon B GC-MS (2 TMS) - 70eV, Positive	splash10-005c-9818600000-9e7cadea6474b4b55a8c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrigalon B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Myrigalon B 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 - Myrigalon B 10V, Positive-QTOF	splash10-0udi-0339000000-bb0de8c93fd4f100d5b9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalon B 20V, Positive-QTOF	splash10-0005-2921000000-1eb7bb753e7149fbc512	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalon B 40V, Positive-QTOF	splash10-00mo-2900000000-7c1a1a66c01e8e1dad77	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalon B 10V, Negative-QTOF	splash10-0002-0290000000-b11630d0fa1eeaec07e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalon B 20V, Negative-QTOF	splash10-0gc1-0940000000-94a8623bf1f3cb87790d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalon B 40V, Negative-QTOF	splash10-0006-6910000000-df076405ecc85bbd26ea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalon B 10V, Negative-QTOF	splash10-0002-0090000000-777c6adb89098858834e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalon B 20V, Negative-QTOF	splash10-00kr-1950000000-5924c1cad1e80b76edaa	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalon B 40V, Negative-QTOF	splash10-004i-9640000000-dfe528ce98dd06959c39	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalon B 10V, Positive-QTOF	splash10-0udi-0319000000-6c405f77a92da18de79f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalon B 20V, Positive-QTOF	splash10-0fr5-1902000000-e2abe8c88a5b058828d4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Myrigalon B 40V, Positive-QTOF	splash10-0aov-2910000000-da9a9a8c094051cd4dd2	2021-09-25	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

FDB016257

KNApSAcK ID

C00007997

Chemspider ID

8261706

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10086169

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1859511

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 Myrigalon B (HMDB0037246)

MOL for HMDB0037246 (Myrigalon B)

3D MOL for HMDB0037246 (Myrigalon B)

3D SDF for HMDB0037246 (Myrigalon B)

3D-SDF for HMDB0037246 (Myrigalon B)

PDB for HMDB0037246 (Myrigalon B)

3D PDB for HMDB0037246 (Myrigalon B)

SMILES for HMDB0037246 (Myrigalon B)

INCHI for HMDB0037246 (Myrigalon B)

Structure for HMDB0037246 (Myrigalon B)

3D Structure for HMDB0037246 (Myrigalon B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra