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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:05 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030796

Secondary Accession Numbers

HMDB30796

Metabolite Identification

Common Name

Morin

Description

Morin belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, morin is considered to be a flavonoid. Morin is a bitter tasting compound. Morin is found, on average, in the highest concentration within strawberries (Fragaria X ananassa). Morin has also been detected, but not quantified in, several different foods, such as redcurrants (Ribes rubrum), bilberries (Vaccinium myrtillus), blackcurrants (Ribes nigrum), fruits, and european cranberries (Vaccinium oxycoccos). This could make morin a potential biomarker for the consumption of these foods. Morin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Morin.

Structure

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

HMDB0030796
     RDKit          3D
Morin
 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.6322   -2.6987    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.7185    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.3376    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.0356    1.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -0.2695    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.2748    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -0.2272    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    0.2978    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    1.3408    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    1.8686    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    1.8508   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    1.3352   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    1.9118   -1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    0.3481   -0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    0.0340   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.7482   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.4272   -1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015    1.1821   -2.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.6424   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -1.3694    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -2.4454    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -1.0281    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.8104    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -1.0423    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -0.1436    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.6242   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    2.6777   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    1.9262   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    1.5807   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    0.9573   -3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -0.9191   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -2.6976    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 12  6  1  0
 22 15  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
 21 32  1  0
M  END


  Mrv0541 05061305302D          

 22 24  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    0.0000    0.0000    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 11  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030796

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H

> <INCHI_KEY>
YXOLAZRVSSWPPT-UHFFFAOYSA-N

> <FORMULA>
C15H10O7

> <MOLECULAR_WEIGHT>
302.2357

> <EXACT_MASS>
302.042652674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.382718508839602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.156299464

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.898405377542438

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.428465898455791

> <JCHEM_PKA_STRONGEST_BASIC>
-4.063175207638122

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.8622

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bois d,arc

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030796
     RDKit          3D
Morin
 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.6322   -2.6987    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.7185    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.3376    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.0356    1.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -0.2695    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.2748    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -0.2272    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    0.2978    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    1.3408    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    1.8686    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    1.8508   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    1.3352   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    1.9118   -1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    0.3481   -0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    0.0340   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.7482   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.4272   -1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015    1.1821   -2.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.6424   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -1.3694    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -2.4454    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -1.0281    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.8104    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -1.0423    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -0.1436    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.6242   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    2.6777   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    1.9262   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    1.5807   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    0.9573   -3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -0.9191   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -2.6976    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 12  6  1  0
 22 15  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
 21 32  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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    8                                                       
CONECT    3    6    9                                                       
CONECT    4    7   10                                                       
CONECT    5    7   11                                                       
CONECT    6    1    3   16                                                  
CONECT    7    4    5   17                                                  
CONECT    8    2    9   15                                                  
CONECT    9    3    8   18                                                  
CONECT   10    4   12   19                                                  
CONECT   11    5   12   22                                                  
CONECT   12   10   11   13                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15    8   14   22                                                  
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0030796
HETATM    1  O1  UNL     1      -1.632  -2.699   1.681  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.243  -1.719   1.004  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.105  -1.338   1.086  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.968  -2.036   1.896  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.515  -0.270   0.345  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.869   0.275   0.298  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.890  -0.227   1.059  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.200   0.298   1.002  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.516   1.341   0.179  1.00  0.00           C  
HETATM   10  O3  UNL     1       5.817   1.869   0.116  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.511   1.851  -0.585  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.193   1.335  -0.539  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.268   1.912  -1.337  1.00  0.00           O  
HETATM   14  O5  UNL     1      -0.374   0.348  -0.408  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.605   0.034  -0.511  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.458   0.748  -1.332  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.794   0.427  -1.459  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.602   1.182  -2.299  1.00  0.00           O  
HETATM   19  C13 UNL     1      -4.284  -0.642  -0.739  1.00  0.00           C  
HETATM   20  C14 UNL     1      -3.451  -1.369   0.086  1.00  0.00           C  
HETATM   21  O7  UNL     1      -3.903  -2.445   0.822  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.100  -1.028   0.201  1.00  0.00           C  
HETATM   23  H1  UNL     1       0.714  -2.810   2.448  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.709  -1.042   1.729  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.953  -0.144   1.627  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.069   2.624  -0.473  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.716   2.678  -1.251  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.383   1.926  -1.626  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.030   1.581  -1.879  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.733   0.957  -3.280  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.322  -0.919  -0.816  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.863  -2.698   0.747  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4    5    5
CONECT    4   23
CONECT    5    6   14
CONECT    6    7    7   12
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   11
CONECT   10   26
CONECT   11   12   12   27
CONECT   12   13
CONECT   13   28
CONECT   14   15
CONECT   15   16   16   22
CONECT   16   17   29
CONECT   17   18   19   19
CONECT   18   30
CONECT   19   20   31
CONECT   20   21   22   22
CONECT   21   32
END

HMDB0030796
     RDKit          3D
Morin
 32 34  0  0  0  0  0  0  0  0999 V2000
   -1.6322   -2.6987    1.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432   -1.7185    1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.3376    1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -2.0356    1.8958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -0.2695    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695    0.2748    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -0.2272    1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    0.2978    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    1.3408    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8168    1.8686    0.1165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    1.8508   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1928    1.3352   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    1.9118   -1.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742    0.3481   -0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052    0.0340   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.7482   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942    0.4272   -1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6015    1.1821   -2.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2838   -0.6424   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -1.3694    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -2.4454    0.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003   -1.0281    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -2.8104    2.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7093   -1.0423    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -0.1436    1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.6242   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    2.6777   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    1.9262   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    1.5807   -1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    0.9573   -3.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222   -0.9191   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634   -2.6976    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 12  6  1  0
 22 15  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 13 28  1  0
 16 29  1  0
 18 30  1  0
 19 31  1  0
 21 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2',3,4',5,7-Pentahydroxyflavone	ChEBI
2',4',3,5,7-Pentahydroxyflavone	ChEBI
2',4',5,7-Tetrahydroxyflavan-3-ol	ChEBI
2',4',5,7-Tetrahydroxyflavonol	ChEBI
2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one	ChEBI
3,5,7,2',4'-Pentahydroxyflavone	ChEBI
C.I.Natural yellow 8	ChEBI
2',3,4',5,7-Pentahydroxy-flavone	HMDB
2',4',5, 7-Tetrahydroxyflavan-3-ol	HMDB
2'-Hydroxypelargidenolon 1522	HMDB
2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 9ci	HMDB
2-(2,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one	HMDB
3,5 7 2 4-Pentahydroxyflavone	HMDB
3,5,7,2',4'-Pentahydroxyflavonol	HMDB
Al-morin	HMDB
Aurantica	HMDB
Bois D,arc	HMDB
C.I. 75660	HMDB
C.I. natural yellow 11	HMDB
C.I. natural yellow 8	HMDB
calico Yellow	HMDB
Morin hydrate	HMDB, MeSH
Morin, reag	HMDB
Osage orange	HMDB
Osage orange crystals	HMDB
Osage orange extract	HMDB
Toxylon pomiferum	HMDB
3,2',4',5,7-Pentahydroxyflavone	MeSH

Chemical Formula

C₁₅H₁₀O₇

Average Molecular Weight

302.2357

Monoisotopic Molecular Weight

302.042652674

IUPAC Name

2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

Traditional Name

bois d,arc

CAS Registry Number

480-16-0

SMILES

OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H

InChI Key

YXOLAZRVSSWPPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

pentahydroxyflavone (CHEBI:75092 )
7-hydroxyflavonol (CHEBI:75092 )
flavonols (C10105 )
Flavones and Flavonols (C10105 )
Flavones and Flavonols (LMPK12112517 )

Ontology

Physiological effect

Organoleptic effect

Taste

Bitter

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030796)
Cytoplasm (HMDB: HMDB0030796)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030796)

Source

Exogenous

Exogenous (HMDB: HMDB0030796)

Food

Food (HMDB: HMDB0030796)

Fruit

Berry

Fruits (FooDB: FOOD00871)

Endogenous

Endogenous (HMDB: HMDB0030796)

Plant

Plant (HMDB: HMDB0030796)

Process

Not Available

Role

Biological role

Anti-inflammatory (HMDB: HMDB0030796)

Industrial application

Pharmaceutical industry

Hepatoprotective (HMDB: HMDB0030796)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	303 - 304 °C	Not Available
Boiling Point	203.81 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	780.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.54	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	162.662	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001486

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	2.23	ALOGPS
logP	2.16	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	76.86 m³·mol⁻¹	ChemAxon
Polarizability	28.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	169.415	30932474
DeepCCS	[M-H]-	167.057	30932474
DeepCCS	[M-2H]-	200.573	30932474
DeepCCS	[M+Na]+	175.8	30932474
AllCCS	[M+H]+	168.0	32859911
AllCCS	[M+H-H2O]+	164.3	32859911
AllCCS	[M+NH4]+	171.4	32859911
AllCCS	[M+Na]+	172.4	32859911
AllCCS	[M-H]-	166.0	32859911
AllCCS	[M+Na-2H]-	165.3	32859911
AllCCS	[M+HCOO]-	164.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.13 minutes	32390414
Predicted by Siyang on May 30, 2022	12.1456 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.79 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2097.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	289.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	439.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	648.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	497.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	440.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	801.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	403.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1554.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	329.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	411.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	570.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	209.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	259.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Morin	OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	5039.4	Standard polar	33892256
Morin	OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3020.4	Standard non polar	33892256
Morin	OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3240.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Morin,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)=C1	3180.5	Semi standard non polar	33892256
Morin,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC=C1C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3132.9	Semi standard non polar	33892256
Morin,1TMS,isomer #3	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2O)OC2=CC(O)=CC(O)=C2C1=O	3152.6	Semi standard non polar	33892256
Morin,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1O)O2	3152.0	Semi standard non polar	33892256
Morin,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3O)OC2=C1	3220.1	Semi standard non polar	33892256
Morin,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C(O)=C1	3144.7	Semi standard non polar	33892256
Morin,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3O)OC2=C1	3129.8	Semi standard non polar	33892256
Morin,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C(O)=C1	3092.9	Semi standard non polar	33892256
Morin,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)=C1	3107.5	Semi standard non polar	33892256
Morin,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O[Si](C)(C)C)=C1	3100.4	Semi standard non polar	33892256
Morin,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3O[Si](C)(C)C)OC2=C1	3100.4	Semi standard non polar	33892256
Morin,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=CC=C1C1=C(O)C(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O1	3057.6	Semi standard non polar	33892256
Morin,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC=C1C1=C(O[Si](C)(C)C)C(=O)C2=C(O)C=C(O)C=C2O1	3095.8	Semi standard non polar	33892256
Morin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3O)OC2=C1	3147.6	Semi standard non polar	33892256
Morin,2TMS,isomer #9	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2O)OC2=CC(O)=CC(O[Si](C)(C)C)=C2C1=O	3126.1	Semi standard non polar	33892256
Morin,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C(O)=C1	3060.8	Semi standard non polar	33892256
Morin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3O)OC2=C1	3034.8	Semi standard non polar	33892256
Morin,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C(O)=C1	3047.6	Semi standard non polar	33892256
Morin,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C(O[Si](C)(C)C)=C1	3052.9	Semi standard non polar	33892256
Morin,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C(O)=C1	3025.3	Semi standard non polar	33892256
Morin,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C(O[Si](C)(C)C)=C1	3027.7	Semi standard non polar	33892256
Morin,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C(O[Si](C)(C)C)=C1	3030.9	Semi standard non polar	33892256
Morin,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3O[Si](C)(C)C)OC2=C1	3016.7	Semi standard non polar	33892256
Morin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3O[Si](C)(C)C)OC2=C1	3020.5	Semi standard non polar	33892256
Morin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC=C1C1=C(O[Si](C)(C)C)C(=O)C2=C(O[Si](C)(C)C)C=C(O)C=C2O1	3001.7	Semi standard non polar	33892256
Morin,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C(O)=C1	2968.5	Semi standard non polar	33892256
Morin,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C(O[Si](C)(C)C)=C1	3035.3	Semi standard non polar	33892256
Morin,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)C(O[Si](C)(C)C)=C1	2967.5	Semi standard non polar	33892256
Morin,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)C(O[Si](C)(C)C)=C1	2951.7	Semi standard non polar	33892256
Morin,4TMS,isomer #5	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C(C3=CC=C(O)C=C3O[Si](C)(C)C)OC2=C1	2940.0	Semi standard non polar	33892256
Morin,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)C(O[Si](C)(C)C)=C1	3047.9	Semi standard non polar	33892256
Morin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)=C1	3458.3	Semi standard non polar	33892256
Morin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1	3408.0	Semi standard non polar	33892256
Morin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2O)OC2=CC(O)=CC(O)=C2C1=O	3419.5	Semi standard non polar	33892256
Morin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(=O)C(O)=C(C1=CC=C(O)C=C1O)O2	3418.4	Semi standard non polar	33892256
Morin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3O)OC2=C1	3474.5	Semi standard non polar	33892256
Morin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C(O)=C1	3711.8	Semi standard non polar	33892256
Morin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3O)OC2=C1	3686.0	Semi standard non polar	33892256
Morin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C(O)=C1	3653.8	Semi standard non polar	33892256
Morin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C(O)=C1	3647.3	Semi standard non polar	33892256
Morin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C(O[Si](C)(C)C(C)(C)C)=C1	3645.5	Semi standard non polar	33892256
Morin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1	3655.4	Semi standard non polar	33892256
Morin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=C(O)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O1	3595.2	Semi standard non polar	33892256
Morin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C(O)C=C(O)C=C2O1	3592.5	Semi standard non polar	33892256
Morin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3O)OC2=C1	3675.6	Semi standard non polar	33892256
Morin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2O)OC2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2C1=O	3628.3	Semi standard non polar	33892256
Morin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C(O)=C1	3844.1	Semi standard non polar	33892256
Morin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3O)OC2=C1	3784.4	Semi standard non polar	33892256
Morin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C(O)=C1	3808.1	Semi standard non polar	33892256
Morin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C(O[Si](C)(C)C(C)(C)C)=C1	3826.3	Semi standard non polar	33892256
Morin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C(O)=C1	3766.7	Semi standard non polar	33892256
Morin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C(O[Si](C)(C)C(C)(C)C)=C1	3783.9	Semi standard non polar	33892256
Morin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)C(O[Si](C)(C)C(C)(C)C)=C1	3753.2	Semi standard non polar	33892256
Morin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1	3764.1	Semi standard non polar	33892256
Morin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1	3758.8	Semi standard non polar	33892256
Morin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC=C1C1=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C2O1	3722.1	Semi standard non polar	33892256
Morin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C(O)=C1	3882.5	Semi standard non polar	33892256
Morin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C(O[Si](C)(C)C(C)(C)C)=C1	4001.0	Semi standard non polar	33892256
Morin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C(O[Si](C)(C)C(C)(C)C)=C1	3885.5	Semi standard non polar	33892256
Morin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)C(O[Si](C)(C)C(C)(C)C)=C1	3845.5	Semi standard non polar	33892256
Morin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C(C3=CC=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2=C1	3833.8	Semi standard non polar	33892256
Morin,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)C(O[Si](C)(C)C(C)(C)C)=C1	4060.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Morin GC-MS (5 TMS)	splash10-0560-3953230000-e5cc9aec411435ccf00e	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Morin GC-MS (Non-derivatized)	splash10-0560-3953230000-e5cc9aec411435ccf00e	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0490000000-3a567ae73e283a90d7b8	2017-07-27	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morin GC-MS (5 TMS) - 70eV, Positive	splash10-00l2-2083079000-0968a32b41727ab72dd4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Morin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin ESI-TOF 20V, Negative-QTOF	splash10-0fk9-0193000000-da94b75048715f96e77f	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin ESI-TOF 40V, Negative-QTOF	splash10-0002-0910000000-f4855d0bab3b1b8fa113	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin ESI-TOF 10V, Negative-QTOF	splash10-0udj-0159000000-3b5e183acbd84887fe16	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin ESI-TOF 20V, Negative-QTOF	splash10-0fk9-0193000000-da94b75048715f96e77f	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin ESI-TOF 40V, Negative-QTOF	splash10-0002-0910000000-f4855d0bab3b1b8fa113	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin ESI-TOF 10V, Negative-QTOF	splash10-0udj-0159000000-3b5e183acbd84887fe16	2017-09-12	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin DI-ESI-qTof , Negative-QTOF	splash10-0udi-0921000000-ff2132edb15ca1469eef	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin DI-ESI-qTof , Positive-QTOF	splash10-0udi-0984000000-e2028244f5bef38ea281	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin Linear Ion Trap , negative-QTOF	splash10-0fmi-0690000000-469ad7488f8e897e6b2d	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin Linear Ion Trap , negative-QTOF	splash10-0udi-0229000000-a8199e25b519a14a7898	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin Linear Ion Trap , negative-QTOF	splash10-0udi-0349000000-af5335d9f71bb7b4900b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin LC-ESI-TOF , negative-QTOF	splash10-0fk9-0193000000-da94b75048715f96e77f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin LC-ESI-TOF , negative-QTOF	splash10-0002-0910000000-f4855d0bab3b1b8fa113	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin Linear Ion Trap , positive-QTOF	splash10-08g0-0190000000-32079ac53e69b8956692	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin Linear Ion Trap , positive-QTOF	splash10-000b-0090000000-7d9c05a11578bc5a5791	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin Linear Ion Trap , positive-QTOF	splash10-0a4r-0290000000-4f5d8d64c096e355566f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin , positive-QTOF	splash10-0udi-0957000000-45912935a7fbe94f54b0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin LC-ESI-QFT 21V, positive-QTOF	splash10-0a4r-0190000000-b3e349d09acc7ec37ac4	2020-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Morin LC-ESI-IT 21V, positive-QTOF	splash10-0a4r-0290000000-3ee674d38fa696ed6b1e	2020-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin 10V, Positive-QTOF	splash10-0udi-0029000000-f3c546f2f72d95625bd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin 20V, Positive-QTOF	splash10-0udi-0069000000-59d6756b632a0911dd84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin 40V, Positive-QTOF	splash10-000i-4590000000-74b52db35534b4faccd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin 10V, Negative-QTOF	splash10-0udi-0009000000-8f8cf654c4d87d51c34a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin 20V, Negative-QTOF	splash10-0udi-0139000000-baaa885f7a846d9e7e5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Morin 40V, Negative-QTOF	splash10-001r-5970000000-bcf1a1d494fa93b47574	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Morin_(flavonol)

METLIN ID

Not Available

PubChem Compound

5281670

PDB ID

Not Available

ChEBI ID

75092

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1422131

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Kang DG, Moon MK, Sohn EJ, Lee DH, Lee HS: Effects of morin on blood pressure and metabolic changes in fructose-induced hypertensive rats. Biol Pharm Bull. 2004 Nov;27(11):1779-83. [PubMed:15516722 ]
Jung HJ, Kim SJ, Song YS, Park EH, Lim CJ: Evaluation of the antiangiogenic, anti-inflammatory, and antinociceptive activities of morin. Planta Med. 2010 Feb;76(3):273-5. doi: 10.1055/s-0029-1186079. Epub 2009 Sep 11. [PubMed:19774509 ]
Lee HS, Jung KH, Park IS, Kwon SW, Lee DH, Hong SS: Protective effect of morin on dimethylnitrosamine-induced hepatic fibrosis in rats. Dig Dis Sci. 2009 Apr;54(4):782-8. doi: 10.1007/s10620-008-0404-x. Epub 2008 Jul 17. [PubMed:18629640 ]
Gottlieb M, Leal-Campanario R, Campos-Esparza MR, Sanchez-Gomez MV, Alberdi E, Arranz A, Delgado-Garcia JM, Gruart A, Matute C: Neuroprotection by two polyphenols following excitotoxicity and experimental ischemia. Neurobiol Dis. 2006 Aug;23(2):374-86. Epub 2006 Jun 27. [PubMed:16806951 ]
Sivaramakrishnan V, Niranjali Devaraj S: Morin regulates the expression of NF-kappaB-p65, COX-2 and matrix metalloproteinases in diethylnitrosamine induced rat hepatocellular carcinoma. Chem Biol Interact. 2009 Aug 14;180(3):353-9. doi: 10.1016/j.cbi.2009.02.004. Epub 2009 Feb 21. [PubMed:19539802 ]
(). 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

Morin → 6-{[2-(2,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Morin → 6-{[2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-4-oxo-4H-chromen-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Morin → 6-{[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Morin → 3,4,5-trihydroxy-6-[5-hydroxy-2-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid	details
Morin → 3,4,5-trihydroxy-6-[3-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid	details

Showing metabocard for Morin (HMDB0030796)

MOL for HMDB0030796 (Morin)

3D MOL for HMDB0030796 (Morin)

3D SDF for HMDB0030796 (Morin)

3D-SDF for HMDB0030796 (Morin)

PDB for HMDB0030796 (Morin)

3D PDB for HMDB0030796 (Morin)

SMILES for HMDB0030796 (Morin)

INCHI for HMDB0030796 (Morin)

Structure for HMDB0030796 (Morin)

3D Structure for HMDB0030796 (Morin)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions