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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:50:56 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040316

Secondary Accession Numbers

HMDB40316

Metabolite Identification

Common Name

Blumeatin

Description

Blumeatin belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Blumeatin has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make blumeatin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Blumeatin.

Structure

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

HMDB0040316
     RDKit          3D
Blumeatin
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.8754    1.6202    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    1.9602    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.9527    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -0.3525    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -1.3787    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -2.6673    0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -1.0294    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.2962   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.2719   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    0.6033   -0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -0.3836   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.0531   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    1.2453   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    1.6538   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912    2.8408   -1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882    0.8606    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -0.3347    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -1.1078    1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.6995    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.6234    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -2.0660   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -3.1987   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    1.1180   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.9844    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334    2.5845    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.5978    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -3.5242    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.3142   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.6799   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    1.8831   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    3.7013   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040    1.2043    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -1.9821    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -1.6320    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.4021    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -2.4881    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
  9  3  1  0
 19 12  1  0
 21  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  9 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
M  END


  Mrv0541 05061311452D          

 22 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 16 12  2  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21  1  1  0  0  0  0
 21 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040316

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3

> <INCHI_KEY>
YEYLMQKEGSQNGZ-UHFFFAOYSA-N

> <FORMULA>
C16H14O6

> <MOLECULAR_WEIGHT>
302.2788

> <EXACT_MASS>
302.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.3249905822663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.6774367846666665

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.869108130696873

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.027210910466811

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9124889983217033

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
77.753

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040316
     RDKit          3D
Blumeatin
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.8754    1.6202    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    1.9602    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.9527    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -0.3525    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -1.3787    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -2.6673    0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -1.0294    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.2962   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.2719   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    0.6033   -0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -0.3836   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.0531   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    1.2453   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    1.6538   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912    2.8408   -1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882    0.8606    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -0.3347    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -1.1078    1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.6995    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.6234    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -2.0660   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -3.1987   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    1.1180   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.9844    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334    2.5845    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.5978    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -3.5242    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.3142   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.6799   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    1.8831   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    3.7013   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040    1.2043    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -1.9821    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -1.6320    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.4021    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -2.4881    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
  9  3  1  0
 19 12  1  0
 21  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  9 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2    8    9                                                       
CONECT    3    8   10                                                       
CONECT    4    9   10                                                       
CONECT    5   11   12                                                       
CONECT    6   11   15                                                       
CONECT    7   13   14                                                       
CONECT    8    2    3   14                                                  
CONECT    9    2    4   17                                                  
CONECT   10    3    4   18                                                  
CONECT   11    5    6   21                                                  
CONECT   12    5   16   19                                                  
CONECT   13    7   16   20                                                  
CONECT   14    7    8   22                                                  
CONECT   15    6   16   22                                                  
CONECT   16   12   13   15                                                  
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21    1   11                                                       
CONECT   22   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0040316
HETATM    1  C1  UNL     1       5.875   1.620   0.182  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.510   1.960   0.098  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.524   0.953   0.071  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.934  -0.353   0.127  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.975  -1.379   0.101  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.423  -2.667   0.161  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.655  -1.029   0.019  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.210   0.296  -0.039  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.190   1.272  -0.010  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.132   0.603  -0.119  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.078  -0.384  -0.359  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.462   0.053  -0.176  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.898   1.245  -0.712  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.224   1.654  -0.527  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.691   2.841  -1.051  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.088   0.861   0.192  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.671  -0.335   0.736  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.572  -1.108   1.455  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.354  -0.699   0.529  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.756  -1.623   0.435  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.613  -2.066  -0.023  1.00  0.00           C  
HETATM   22  O6  UNL     1       0.889  -3.199  -0.413  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.241   1.118  -0.737  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.040   0.984   1.084  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.433   2.585   0.318  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.004  -0.598   0.192  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.969  -3.524   0.168  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.857   2.314  -0.055  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.975  -0.680  -1.442  1.00  0.00           H  
HETATM   30  H8  UNL     1      -2.229   1.883  -1.282  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.627   3.701  -0.490  1.00  0.00           H  
HETATM   32  H10 UNL     1      -6.104   1.204   0.316  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.336  -1.982   1.875  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.047  -1.632   0.962  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.689  -1.402   1.499  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.410  -2.488   0.172  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   26
CONECT    5    6    7    7
CONECT    6   27
CONECT    7    8   21
CONECT    8    9    9   10
CONECT    9   28
CONECT   10   11
CONECT   11   12   20   29
CONECT   12   13   13   19
CONECT   13   14   30
CONECT   14   15   16   16
CONECT   15   31
CONECT   16   17   32
CONECT   17   18   19   19
CONECT   18   33
CONECT   19   34
CONECT   20   21   35   36
CONECT   21   22   22
END

HMDB0040316
     RDKit          3D
Blumeatin
 36 38  0  0  0  0  0  0  0  0999 V2000
    5.8754    1.6202    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    1.9602    0.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    0.9527    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -0.3525    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9754   -1.3787    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -2.6673    0.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -1.0294    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    0.2962   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.2719   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    0.6033   -0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -0.3836   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    0.0531   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8981    1.2453   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    1.6538   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6912    2.8408   -1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882    0.8606    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -0.3347    0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -1.1078    1.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.6995    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7561   -1.6234    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132   -2.0660   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -3.1987   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    1.1180   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402    0.9844    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334    2.5845    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042   -0.5978    0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685   -3.5242    0.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    2.3142   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.6799   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287    1.8831   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    3.7013   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040    1.2043    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3361   -1.9821    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472   -1.6320    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -1.4021    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -2.4881    0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  2  0
  9  3  1  0
 19 12  1  0
 21  7  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  9 28  1  0
 11 29  1  0
 13 30  1  0
 15 31  1  0
 16 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 20 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',5,5'-Trihydroxy-7-methoxyflavanone	HMDB
5,3',5'-Trihydroxy-7-methoxy-2,3-dihydro-flavone	MeSH

Chemical Formula

C₁₆H₁₄O₆

Average Molecular Weight

302.2788

Monoisotopic Molecular Weight

302.07903818

IUPAC Name

2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

118024-26-3

SMILES

COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16)6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3

InChI Key

YEYLMQKEGSQNGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040316)
Cytoplasm (HMDB: HMDB0040316)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040316)

Source

Exogenous

Exogenous (HMDB: HMDB0040316)

Food

Food (HMDB: HMDB0040316)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0040316)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040316)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 222 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	226.7 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	0.14 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.68	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.75 m³·mol⁻¹	ChemAxon
Polarizability	30.32 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]+	171.544	31661259
DarkChem	[M-H]-	174.882	31661259
DeepCCS	[M+H]+	175.674	30932474
DeepCCS	[M-H]-	173.316	30932474
DeepCCS	[M-2H]-	206.79	30932474
DeepCCS	[M+Na]+	182.016	30932474
AllCCS	[M+H]+	170.1	32859911
AllCCS	[M+H-H2O]+	166.4	32859911
AllCCS	[M+NH4]+	173.4	32859911
AllCCS	[M+Na]+	174.4	32859911
AllCCS	[M-H]-	170.4	32859911
AllCCS	[M+Na-2H]-	169.8	32859911
AllCCS	[M+HCOO]-	169.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Blumeatin	COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=CC(O)=C1	4259.6	Standard polar	33892256
Blumeatin	COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=CC(O)=C1	3055.6	Standard non polar	33892256
Blumeatin	COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=CC(O)=C1	3102.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Blumeatin,1TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC(O)=CC(O)=C3)O2)C(O[Si](C)(C)C)=C1	2982.7	Semi standard non polar	33892256
Blumeatin,1TMS,isomer #2	COC1=CC(O)=C2C(=O)CC(C3=CC(O)=CC(O[Si](C)(C)C)=C3)OC2=C1	2980.4	Semi standard non polar	33892256
Blumeatin,2TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC(O)=CC(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	2971.1	Semi standard non polar	33892256
Blumeatin,2TMS,isomer #2	COC1=CC(O)=C2C(=O)CC(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)OC2=C1	2987.1	Semi standard non polar	33892256
Blumeatin,3TMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	2962.8	Semi standard non polar	33892256
Blumeatin,1TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC(O)=CC(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3263.1	Semi standard non polar	33892256
Blumeatin,1TBDMS,isomer #2	COC1=CC(O)=C2C(=O)CC(C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3249.3	Semi standard non polar	33892256
Blumeatin,2TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3442.9	Semi standard non polar	33892256
Blumeatin,2TBDMS,isomer #2	COC1=CC(O)=C2C(=O)CC(C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3461.5	Semi standard non polar	33892256
Blumeatin,3TBDMS,isomer #1	COC1=CC2=C(C(=O)CC(C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3613.9	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 - Blumeatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-0792000000-83c621287d0d7fef9048	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blumeatin GC-MS (3 TMS) - 70eV, Positive	splash10-0udj-6660980000-4873cc0b1f36de765ecb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Blumeatin 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 - Blumeatin 10V, Positive-QTOF	splash10-0udi-0329000000-603ff4f088b9bdc86b81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumeatin 20V, Positive-QTOF	splash10-0uy0-0921000000-3466c91a654efa6daad5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumeatin 40V, Positive-QTOF	splash10-0019-3900000000-f9568568910c5f26b80b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumeatin 10V, Negative-QTOF	splash10-0udi-0009000000-93fd2fdc12659f4135f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumeatin 20V, Negative-QTOF	splash10-0udi-0459000000-194b8bd3e398f240f707	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumeatin 40V, Negative-QTOF	splash10-05n0-2950000000-48149f8f5fd3dc68a6d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumeatin 10V, Positive-QTOF	splash10-0udi-0409000000-a2ab31c5228f28769ce4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumeatin 20V, Positive-QTOF	splash10-014i-0900000000-a7ee695a918b69294573	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Blumeatin 40V, Positive-QTOF	splash10-014i-0900000000-ff30aa4d3f57671329de	2021-09-22	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

FDB020039

KNApSAcK ID

C00054874

Chemspider ID

9464615

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Blumeatin

METLIN ID

Not Available

PubChem Compound

11289628

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1882621

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 Blumeatin (HMDB0040316)

MOL for HMDB0040316 (Blumeatin)

3D MOL for HMDB0040316 (Blumeatin)

3D SDF for HMDB0040316 (Blumeatin)

3D-SDF for HMDB0040316 (Blumeatin)

PDB for HMDB0040316 (Blumeatin)

3D PDB for HMDB0040316 (Blumeatin)

SMILES for HMDB0040316 (Blumeatin)

INCHI for HMDB0040316 (Blumeatin)

Structure for HMDB0040316 (Blumeatin)

3D Structure for HMDB0040316 (Blumeatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra