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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:45:08 UTC

Update Date

2022-03-07 02:55:22 UTC

HMDB ID

HMDB0037501

Secondary Accession Numbers

HMDB37501

Metabolite Identification

Common Name

Dihydroisorhamnetin

Description

Dihydroisorhamnetin belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone. Dihydroisorhamnetin has been detected, but not quantified in, beverages and fruits. This could make dihydroisorhamnetin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydroisorhamnetin.

Structure

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

HMDB0246105
     RDKit          3D
3'-O-Methyltaxifolin
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.8832    0.2214   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.8910   -0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.9070    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    0.1851    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    0.1837    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    1.3005    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    0.7792    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    0.3176    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -0.7085    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -1.1765   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798   -2.2075   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -0.5524   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    0.4738   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.0920   -2.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    0.9147   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.9945   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    2.5490   -1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    2.4216    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    3.4672    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376   -0.9962    2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -2.1142    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -2.0560    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -3.1662    0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    0.8767   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -0.1557   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.7931   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    1.1072   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    1.7083    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.1488    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -2.0072    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -0.8837   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182    0.7896   -3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    2.7763    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    3.1001    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.0550    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -3.0036    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -4.0219    1.0178 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 18  6  1  0
 15  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
M  END


  Mrv0541 05061309492D          

 23 25  0  0  0  0            999 V2000
    4.2868    2.4750    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
    4.2868    0.0000    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
   -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
    2.8579    0.0000    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
    4.2868    0.8250    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
    3.5724    1.2375    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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.5724    2.0625    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  2  2  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037501

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3

> <INCHI_KEY>
JWYULKXTGMJKKM-UHFFFAOYSA-N

> <FORMULA>
C16H14O7

> <MOLECULAR_WEIGHT>
318.2782

> <EXACT_MASS>
318.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.887755534315808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.9622783239999992

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.816563769427392

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.811770406404768

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8780806443119795

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
79.0912

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246105
     RDKit          3D
3'-O-Methyltaxifolin
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.8832    0.2214   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.8910   -0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.9070    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    0.1851    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    0.1837    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    1.3005    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    0.7792    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    0.3176    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -0.7085    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -1.1765   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798   -2.2075   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -0.5524   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    0.4738   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.0920   -2.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    0.9147   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.9945   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    2.5490   -1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    2.4216    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    3.4672    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376   -0.9962    2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -2.1142    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -2.0560    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -3.1662    0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    0.8767   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -0.1557   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.7931   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    1.1072   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    1.7083    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.1488    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -2.0072    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -0.8837   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182    0.7896   -3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    2.7763    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    3.1001    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.0550    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -3.0036    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -4.0219    1.0178 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 18  6  1  0
 15  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  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       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   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       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    3    7                                                       
CONECT    3    2    9                                                       
CONECT    4    7   11                                                       
CONECT    5    8   10                                                       
CONECT    6    8   12                                                       
CONECT    7    2    4   16                                                  
CONECT    8    5    6   17                                                  
CONECT    9    3   11   18                                                  
CONECT   10    5   13   19                                                  
CONECT   11    4    9   22                                                  
CONECT   12    6   13   23                                                  
CONECT   13   10   12   14                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16    7   15   23                                                  
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    1   11                                                       
CONECT   23   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0037501
HETATM    1  C1  UNL     1      -5.035   1.579  -0.643  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.939   0.344   0.014  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.732  -0.253   0.349  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.541   0.385   0.028  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.340  -0.242   0.379  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.054   0.410   0.051  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.810  -0.570  -0.493  1.00  0.00           O  
HETATM    8  C6  UNL     1       2.126  -0.260  -0.758  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.860  -0.955  -1.725  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.175  -0.645  -1.991  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.935  -1.311  -2.943  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.759   0.381  -1.270  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.039   1.068  -0.315  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.598   2.108   0.430  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.731   0.755  -0.055  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.953   1.465   0.945  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.493   2.462   1.517  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.583   1.033   1.275  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.542   0.119   2.328  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.347  -1.460   1.025  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.562  -2.069   1.330  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.757  -1.469   0.994  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.984  -2.040   1.279  1.00  0.00           O  
HETATM   24  H1  UNL     1      -4.845   2.446   0.024  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.078   1.627  -1.070  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.310   1.580  -1.480  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.540   1.342  -0.480  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.221   1.190  -0.711  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.383  -1.756  -2.280  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.477  -2.136  -2.688  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.785   0.633  -1.466  1.00  0.00           H  
HETATM   32  H9  UNL     1       5.555   2.369   0.271  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.029   1.944   1.540  1.00  0.00           H  
HETATM   34  H11 UNL     1       1.398  -0.351   2.403  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.453  -1.990   1.320  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.595  -3.034   1.842  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.841  -1.575   1.020  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   27
CONECT    5    6   20   20
CONECT    6    7   18   28
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   29
CONECT   10   11   12   12
CONECT   11   30
CONECT   12   13   31
CONECT   13   14   15   15
CONECT   14   32
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19   33
CONECT   19   34
CONECT   20   21   35
CONECT   21   22   22   36
CONECT   22   23
CONECT   23   37
END

HMDB0246105
     RDKit          3D
3'-O-Methyltaxifolin
 37 39  0  0  0  0  0  0  0  0999 V2000
    3.8832    0.2214   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345   -0.8910   -0.9819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.9070    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    0.1851    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    0.1837    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    1.3005    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    0.7792    1.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169    0.3176    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -0.7085    0.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547   -1.1765   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4798   -2.2075   -0.1362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -0.5524   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    0.4738   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.0920   -2.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    0.9147   -0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977    1.9945   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    2.5490   -1.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    2.4216    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679    3.4672    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376   -0.9962    2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -2.1142    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -2.0560    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -3.1662    0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6961    0.8767   -1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -0.1557   -2.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.7931   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    1.1072   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937    1.7083    2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9947   -1.1488    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4709   -2.0072    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -0.8837   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182    0.7896   -3.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    2.7763    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    3.1001    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126   -1.0550    2.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -3.0036    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -4.0219    1.0178 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 18  6  1  0
 15  8  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 14 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Dihydroisorhamnetin	HMDB
3,4',5,7-Tetrahydroxy-3'-methoxyflavanone	HMDB
4',5,7-Trihydroxy-3'-methoxydihydroflavonol	HMDB

Chemical Formula

C₁₆H₁₄O₇

Average Molecular Weight

318.2782

Monoisotopic Molecular Weight

318.073952802

IUPAC Name

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

55812-91-4

SMILES

COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O

InChI Identifier

InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3

InChI Key

JWYULKXTGMJKKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavanonol
Hydroxyflavonoid
Flavan
Chromone
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Ether
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037501)
Cytoplasm (HMDB: HMDB0037501)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037501)

Source

Exogenous

Food

Food (HMDB: HMDB0037501)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0037501)

Not Available

Nutrient (HMDB: HMDB0037501)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	230 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.72 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.96	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.09 m³·mol⁻¹	ChemAxon
Polarizability	30.89 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
DarkChem	[M+H]+	175.415	31661259
DarkChem	[M-H]-	176.836	31661259
DeepCCS	[M+H]+	171.299	30932474
DeepCCS	[M-H]-	168.94	30932474
DeepCCS	[M-2H]-	203.233	30932474
DeepCCS	[M+Na]+	178.859	30932474
AllCCS	[M+H]+	174.1	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	177.3	32859911
AllCCS	[M+Na]+	178.3	32859911
AllCCS	[M-H]-	173.1	32859911
AllCCS	[M+Na-2H]-	172.7	32859911
AllCCS	[M+HCOO]-	172.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroisorhamnetin	COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O	4438.0	Standard polar	33892256
Dihydroisorhamnetin	COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O	3037.0	Standard non polar	33892256
Dihydroisorhamnetin	COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O	3019.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroisorhamnetin,1TMS,isomer #1	COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC=C1O[Si](C)(C)C	3127.5	Semi standard non polar	33892256
Dihydroisorhamnetin,1TMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O)=CC=C1O	3143.2	Semi standard non polar	33892256
Dihydroisorhamnetin,1TMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC=C1O	3143.5	Semi standard non polar	33892256
Dihydroisorhamnetin,1TMS,isomer #4	COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC=C1O	3033.4	Semi standard non polar	33892256
Dihydroisorhamnetin,2TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O)=CC=C1O[Si](C)(C)C	3043.1	Semi standard non polar	33892256
Dihydroisorhamnetin,2TMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC=C1O[Si](C)(C)C	3040.6	Semi standard non polar	33892256
Dihydroisorhamnetin,2TMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2952.7	Semi standard non polar	33892256
Dihydroisorhamnetin,2TMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC=C1O	3064.3	Semi standard non polar	33892256
Dihydroisorhamnetin,2TMS,isomer #5	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC=C1O	2936.2	Semi standard non polar	33892256
Dihydroisorhamnetin,2TMS,isomer #6	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC=C1O	2986.9	Semi standard non polar	33892256
Dihydroisorhamnetin,3TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O)=CC=C1O[Si](C)(C)C	3009.1	Semi standard non polar	33892256
Dihydroisorhamnetin,3TMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2874.5	Semi standard non polar	33892256
Dihydroisorhamnetin,3TMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2910.3	Semi standard non polar	33892256
Dihydroisorhamnetin,3TMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC=C1O	2925.3	Semi standard non polar	33892256
Dihydroisorhamnetin,4TMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2928.2	Semi standard non polar	33892256
Dihydroisorhamnetin,1TBDMS,isomer #1	COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3390.9	Semi standard non polar	33892256
Dihydroisorhamnetin,1TBDMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O)=CC=C1O	3396.9	Semi standard non polar	33892256
Dihydroisorhamnetin,1TBDMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC=C1O	3401.1	Semi standard non polar	33892256
Dihydroisorhamnetin,1TBDMS,isomer #4	COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3337.5	Semi standard non polar	33892256
Dihydroisorhamnetin,2TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3564.9	Semi standard non polar	33892256
Dihydroisorhamnetin,2TBDMS,isomer #2	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3561.6	Semi standard non polar	33892256
Dihydroisorhamnetin,2TBDMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3494.3	Semi standard non polar	33892256
Dihydroisorhamnetin,2TBDMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC=C1O	3565.7	Semi standard non polar	33892256
Dihydroisorhamnetin,2TBDMS,isomer #5	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3457.4	Semi standard non polar	33892256
Dihydroisorhamnetin,2TBDMS,isomer #6	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3509.5	Semi standard non polar	33892256
Dihydroisorhamnetin,3TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)=CC=C1O[Si](C)(C)C(C)(C)C	3718.6	Semi standard non polar	33892256
Dihydroisorhamnetin,3TBDMS,isomer #2	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3621.9	Semi standard non polar	33892256
Dihydroisorhamnetin,3TBDMS,isomer #3	COC1=CC(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3634.4	Semi standard non polar	33892256
Dihydroisorhamnetin,3TBDMS,isomer #4	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O	3645.1	Semi standard non polar	33892256
Dihydroisorhamnetin,4TBDMS,isomer #1	COC1=CC(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3809.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0942000000-57811e5eec5201eb8d6f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (4 TMS) - 70eV, Positive	splash10-002f-2430090000-e78153eb3884bd8edb1a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroisorhamnetin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	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 - Dihydroisorhamnetin 10V, Positive-QTOF	splash10-014i-0109000000-6512e191ad0c8e1578ee	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisorhamnetin 20V, Positive-QTOF	splash10-0uy0-0924000000-97ccf7e06e5020b2e391	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisorhamnetin 40V, Positive-QTOF	splash10-0udr-1900000000-3c8b71e78f32dcfe1389	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisorhamnetin 10V, Negative-QTOF	splash10-014i-0309000000-191235f550efe44cfc87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisorhamnetin 20V, Negative-QTOF	splash10-0uxr-0924000000-971d8605acbcf85c52e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisorhamnetin 40V, Negative-QTOF	splash10-0a70-3920000000-5a543a61c5b30ca43adf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisorhamnetin 10V, Negative-QTOF	splash10-014i-0009000000-bf47ad651d2af1b09144	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisorhamnetin 20V, Negative-QTOF	splash10-014i-0309000000-b5af2cb7c640f3f479eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroisorhamnetin 40V, Negative-QTOF	splash10-0udi-0900000000-ffb3231c8a5825b5a768	2021-09-25	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

Not Available

FooDB ID

FDB016576

KNApSAcK ID

C00008579

Chemspider ID

24958721

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56658060

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. Sulfotransferase family cytosolic 2B member 1

General function:: Involved in sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of many hormones, neurotransmitters, drugs and xenobiotic compounds. Sulfonation increases the water solubility of most compounds, and therefore their renal excretion, but it can also result in bioactivation to form active metabolites. Sulfates hydroxysteroids like DHEA. Isoform 1 preferentially sulfonates cholesterol, and isoform 2 avidly sulfonates pregnenolone but not cholesterol.
Gene Name:: SULT2B1
Uniprot ID:: O00204
Molecular weight:: 39598.595

Reactions

Dihydroisorhamnetin → [5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid	details

Enzyme Details

2. 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

Dihydroisorhamnetin → 6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Dihydroisorhamnetin → 6-{[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Dihydroisorhamnetin → 3,4,5-trihydroxy-6-[2-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]oxane-2-carboxylic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Dihydroisorhamnetin → [2-methoxy-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid	details

Showing metabocard for Dihydroisorhamnetin (HMDB0037501)

MOL for HMDB0037501 (Dihydroisorhamnetin)

3D MOL for HMDB0037501 (Dihydroisorhamnetin)

3D SDF for HMDB0037501 (Dihydroisorhamnetin)

3D-SDF for HMDB0037501 (Dihydroisorhamnetin)

PDB for HMDB0037501 (Dihydroisorhamnetin)

3D PDB for HMDB0037501 (Dihydroisorhamnetin)

SMILES for HMDB0037501 (Dihydroisorhamnetin)

INCHI for HMDB0037501 (Dihydroisorhamnetin)

Structure for HMDB0037501 (Dihydroisorhamnetin)

3D Structure for HMDB0037501 (Dihydroisorhamnetin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions