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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

Detected and Quantified

Creation Date

2006-05-22 15:12:20 UTC

Update Date

2022-03-07 02:49:17 UTC

HMDB ID

HMDB0002937

Secondary Accession Numbers

HMDB02937

Metabolite Identification

Common Name

Tamarixetin

Description

Tamarixetin belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Tamarixetin is an extremely weak basic (essentially neutral) compound (based on its pKa). Tamarixetin is an O-methylated flav-on-ol, a naturally occurring flavonoid. Outside of the human body, Tamarixetin has been detected, but not quantified in, tea. This could make tamarixetin a potential biomarker for the consumption of these foods.

Structure

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

HMDB0002937
     RDKit          3D
Tamarixetin
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.9506   -1.3875    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -0.1294    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -0.0204    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728   -1.1631    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -1.1020   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.1376   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.2606   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -0.6731    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -0.6930    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -1.8609    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.8196    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -2.9742    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -0.6179    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.5979    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.7555   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    0.5382    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    1.7535    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    2.8642    0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    1.6610   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    2.0958    1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    1.2825   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    1.2058   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    2.3388   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501   -1.2764    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -1.7856    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6211   -2.1122   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -2.1027    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -1.9724   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    0.0532   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -2.7942    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -3.3455    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347   -0.5581   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    2.6744   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    2.3576   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.2926    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    2.2845   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    3.2344   -0.2917 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 19  7  1  0
 16  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
M  END


  Mrv0541 02231219372D          

 23 25  0  0  0  0            999 V2000
   28.1094  -14.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.2529  -17.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1243  -18.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.5942  -15.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5384  -13.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6819  -15.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6819  -18.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3950  -15.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9673  -17.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9673  -16.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6819  -17.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1338  -17.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8813  -16.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5384  -14.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8240  -15.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3963  -16.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2529  -15.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3963  -17.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8813  -17.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1338  -15.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2529  -15.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8240  -15.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5384  -16.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002937

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O7/c1-22-11-3-2-7(4-9(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>
KQNGHARGJDXHKF-UHFFFAOYSA-N

> <FORMULA>
C16H14O7

> <MOLECULAR_WEIGHT>
318.2782

> <EXACT_MASS>
318.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.06265763772712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.9622783239999992

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.716527644202733

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.810636034817842

> <JCHEM_PKA_STRONGEST_BASIC>
-3.878080644262666

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
79.09120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin 4'-methyl ether

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002937
     RDKit          3D
Tamarixetin
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.9506   -1.3875    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -0.1294    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -0.0204    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728   -1.1631    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -1.1020   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.1376   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.2606   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -0.6731    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -0.6930    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -1.8609    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.8196    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -2.9742    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -0.6179    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.5979    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.7555   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    0.5382    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    1.7535    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    2.8642    0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    1.6610   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    2.0958    1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    1.2825   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    1.2058   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    2.3388   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501   -1.2764    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -1.7856    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6211   -2.1122   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -2.1027    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -1.9724   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    0.0532   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -2.7942    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -3.3455    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347   -0.5581   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    2.6744   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    2.3576   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.2926    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    2.2845   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    3.2344   -0.2917 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 19  7  1  0
 16  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 15 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      52.471 -27.332   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      56.472 -32.722   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      61.832 -34.315   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      64.576 -29.604   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      55.138 -25.792   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      59.140 -29.642   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      59.140 -34.262   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      51.137 -28.102   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      57.806 -31.952   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      57.806 -30.412   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      59.140 -32.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      61.850 -32.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      63.245 -30.380   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      55.138 -27.332   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      53.805 -28.102   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      60.473 -30.412   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      56.472 -29.642   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      60.473 -31.952   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      63.245 -31.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      61.850 -29.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      56.472 -28.102   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      53.805 -29.642   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      55.138 -30.412   0.000  0.00  0.00           C+0
CONECT    1    8   15                                                       
CONECT    2    9                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6   10   16                                                       
CONECT    7   11                                                            
CONECT    8    1                                                            
CONECT    9    2   10   11                                                  
CONECT   10    6    9   17                                                  
CONECT   11    7    9   18                                                  
CONECT   12    3   18   19                                                  
CONECT   13    4   19   20                                                  
CONECT   14    5   15   21                                                  
CONECT   15    1   14   22                                                  
CONECT   16    6   18   20                                                  
CONECT   17   10   21   23                                                  
CONECT   18   11   12   16                                                  
CONECT   19   12   13                                                       
CONECT   20   13   16                                                       
CONECT   21   14   17                                                       
CONECT   22   15   23                                                       
CONECT   23   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0002937
HETATM    1  C1  UNL     1      -5.951  -1.387   0.360  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.311  -0.129   0.180  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.943  -0.020   0.039  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.173  -1.163   0.073  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.801  -1.102  -0.064  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.192   0.138  -0.239  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.273   0.261  -0.406  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.967  -0.673   0.442  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.348  -0.693   0.320  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.077  -1.861   0.380  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.443  -1.820   0.254  1.00  0.00           C  
HETATM   12  O3  UNL     1       5.209  -2.974   0.309  1.00  0.00           O  
HETATM   13  C10 UNL     1       5.059  -0.618   0.071  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.371   0.598   0.003  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.072   1.756  -0.185  1.00  0.00           O  
HETATM   16  C12 UNL     1       2.985   0.538   0.134  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.194   1.753   0.079  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.731   2.864   0.138  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.695   1.661  -0.050  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.096   2.096   1.136  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.954   1.282  -0.274  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.347   1.206  -0.133  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.133   2.339  -0.165  1.00  0.00           O  
HETATM   24  H1  UNL     1      -7.050  -1.276   0.335  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.673  -1.786   1.352  1.00  0.00           H  
HETATM   26  H3  UNL     1      -5.621  -2.112  -0.429  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.685  -2.103   0.210  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.166  -1.972  -0.043  1.00  0.00           H  
HETATM   29  H6  UNL     1       0.476   0.053  -1.474  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.570  -2.794   0.525  1.00  0.00           H  
HETATM   31  H8  UNL     1       5.590  -3.346   1.173  1.00  0.00           H  
HETATM   32  H9  UNL     1       6.135  -0.558  -0.031  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.791   2.674  -0.266  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.414   2.358  -0.858  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.245   1.293   1.605  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.566   2.285  -0.414  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.687   3.234  -0.292  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    6   28
CONECT    6    7   21
CONECT    7    8   19   29
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   30
CONECT   11   12   13   13
CONECT   12   31
CONECT   13   14   32
CONECT   14   15   16   16
CONECT   15   33
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   34
CONECT   20   35
CONECT   21   22   22   36
CONECT   22   23
CONECT   23   37
END

HMDB0002937
     RDKit          3D
Tamarixetin
 37 39  0  0  0  0  0  0  0  0999 V2000
   -5.9506   -1.3875    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3105   -0.1294    0.1804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -0.0204    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1728   -1.1631    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -1.1020   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1921    0.1376   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727    0.2606   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -0.6731    0.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -0.6930    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -1.8609    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.8196    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -2.9742    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -0.6179    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    0.5979    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724    1.7555   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    0.5382    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    1.7535    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7311    2.8642    0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    1.6610   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    2.0958    1.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    1.2825   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    1.2058   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    2.3388   -0.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501   -1.2764    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732   -1.7856    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6211   -2.1122   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6845   -2.1027    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656   -1.9724   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    0.0532   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703   -2.7942    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5902   -3.3455    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347   -0.5581   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    2.6744   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    2.3576   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446    1.2926    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658    2.2845   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    3.2344   -0.2917 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  2  0
 22 23  1  0
 22  3  1  0
 19  7  1  0
 16  9  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  5 28  1  0
  7 29  1  0
 10 30  1  0
 12 31  1  0
 13 32  1  0
 15 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
Dihydrotamarixetin	HMDB
3,3',5,7-Tetrahydroxy-4'-methoxyflavone	HMDB

Chemical Formula

C₁₆H₁₄O₇

Average Molecular Weight

318.2782

Monoisotopic Molecular Weight

318.073952802

IUPAC Name

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

Traditional Name

quercetin 4'-methyl ether

CAS Registry Number

603-61-2

SMILES

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

InChI Identifier

InChI=1S/C16H14O7/c1-22-11-3-2-7(4-9(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

KQNGHARGJDXHKF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

4'-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
3-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

Not Available

Urine (PMID: 21272408)

Source

Exogenous

Exogenous (HMDB: HMDB0002937)

Food

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.75 g/L	ALOGPS
logP	1.32	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	31.06 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]+	174.916	31661259
DarkChem	[M-H]-	176.477	31661259
DeepCCS	[M+H]+	171.555	30932474
DeepCCS	[M-H]-	169.167	30932474
DeepCCS	[M-2H]-	203.489	30932474
DeepCCS	[M+Na]+	179.141	30932474
AllCCS	[M+H]+	174.4	32859911
AllCCS	[M+H-H2O]+	170.9	32859911
AllCCS	[M+NH4]+	177.6	32859911
AllCCS	[M+Na]+	178.6	32859911
AllCCS	[M-H]-	173.3	32859911
AllCCS	[M+Na-2H]-	172.9	32859911
AllCCS	[M+HCOO]-	172.6	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.	5.32 minutes	32390414
Predicted by Siyang on May 30, 2022	10.6478 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1770.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	212.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	147.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	87.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	465.6 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	420.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	139.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	750.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	365.3 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	1203.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	282.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	307.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	441.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	291.5 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	186.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tamarixetin	COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O	4462.3	Standard polar	33892256
Tamarixetin	COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O	3031.0	Standard non polar	33892256
Tamarixetin	COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O	3041.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tamarixetin,1TMS,isomer #1	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1O[Si](C)(C)C	3124.5	Semi standard non polar	33892256
Tamarixetin,1TMS,isomer #2	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O)C=C1O	3150.1	Semi standard non polar	33892256
Tamarixetin,1TMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1O	3150.5	Semi standard non polar	33892256
Tamarixetin,1TMS,isomer #4	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1O	3050.2	Semi standard non polar	33892256
Tamarixetin,2TMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O)C=C1O[Si](C)(C)C	3026.0	Semi standard non polar	33892256
Tamarixetin,2TMS,isomer #2	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1O[Si](C)(C)C	3027.0	Semi standard non polar	33892256
Tamarixetin,2TMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2953.1	Semi standard non polar	33892256
Tamarixetin,2TMS,isomer #4	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1O	3057.4	Semi standard non polar	33892256
Tamarixetin,2TMS,isomer #5	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1O	2930.9	Semi standard non polar	33892256
Tamarixetin,2TMS,isomer #6	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)C=C1O	2977.8	Semi standard non polar	33892256
Tamarixetin,3TMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O)C=C1O[Si](C)(C)C	2997.0	Semi standard non polar	33892256
Tamarixetin,3TMS,isomer #2	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2865.1	Semi standard non polar	33892256
Tamarixetin,3TMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2908.1	Semi standard non polar	33892256
Tamarixetin,3TMS,isomer #4	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)C=C1O	2916.9	Semi standard non polar	33892256
Tamarixetin,4TMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(=O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2916.8	Semi standard non polar	33892256
Tamarixetin,1TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3379.6	Semi standard non polar	33892256
Tamarixetin,1TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O)C=C1O	3406.3	Semi standard non polar	33892256
Tamarixetin,1TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)C=C1O	3410.5	Semi standard non polar	33892256
Tamarixetin,1TBDMS,isomer #4	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3352.4	Semi standard non polar	33892256
Tamarixetin,2TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3544.1	Semi standard non polar	33892256
Tamarixetin,2TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3545.3	Semi standard non polar	33892256
Tamarixetin,2TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3485.9	Semi standard non polar	33892256
Tamarixetin,2TBDMS,isomer #4	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)C=C1O	3564.9	Semi standard non polar	33892256
Tamarixetin,2TBDMS,isomer #5	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3457.0	Semi standard non polar	33892256
Tamarixetin,2TBDMS,isomer #6	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3503.7	Semi standard non polar	33892256
Tamarixetin,3TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3694.7	Semi standard non polar	33892256
Tamarixetin,3TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3601.6	Semi standard non polar	33892256
Tamarixetin,3TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(=O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3620.3	Semi standard non polar	33892256
Tamarixetin,3TBDMS,isomer #4	COC1=CC=C(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)C=C1O	3644.1	Semi standard non polar	33892256
Tamarixetin,4TBDMS,isomer #1	COC1=CC=C(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)C=C1O[Si](C)(C)C(C)(C)C	3785.3	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 - Tamarixetin GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0942000000-243d67f1bef64e8ec397	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamarixetin GC-MS (4 TMS) - 70eV, Positive	splash10-002f-2430090000-e78153eb3884bd8edb1a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamarixetin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tamarixetin 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 - Tamarixetin 10V, Positive-QTOF	splash10-014i-0109000000-214294e6786df702f543	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamarixetin 20V, Positive-QTOF	splash10-0uxr-0925000000-96df061b2c051eba81fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamarixetin 40V, Positive-QTOF	splash10-0uki-3900000000-986176e74a8e3aed42ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamarixetin 10V, Negative-QTOF	splash10-014i-0309000000-2c0940e32c2ac06d9454	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamarixetin 20V, Negative-QTOF	splash10-0gb9-0925000000-80ccd9f800335c4efcf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamarixetin 40V, Negative-QTOF	splash10-0pbl-3910000000-95fddf0306ab882ab5a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamarixetin 10V, Negative-QTOF	splash10-014i-0009000000-bf47ad651d2af1b09144	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamarixetin 20V, Negative-QTOF	splash10-014i-0309000000-4f56e4ee0972dae05af2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamarixetin 40V, Negative-QTOF	splash10-0a59-2900000000-262acfca5032dda41efe	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamarixetin 10V, Positive-QTOF	splash10-014i-0509000000-07dd9e06c9a656c5cb4b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamarixetin 20V, Positive-QTOF	splash10-0gdi-0906000000-1601e6e6e99b2c1666eb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tamarixetin 40V, Positive-QTOF	splash10-0udi-0900000000-97b177f72d54ce0fe519	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.00429 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	21272408	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tamarixetin

METLIN ID

3446

PubChem Compound

482576

PDB ID

Not Available

ChEBI ID

542812

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Rao, Koppaka V.; Owoyale, Jacob A. Partial methylation of quercetin: direct synthesis of tamarixetin, ombuin and ayanin. Journal of Heterocyclic Chemistry (1976), 13(6), 1293-5.

Material Safety Data Sheet (MSDS)

Not Available

General References

Nielsen SE, Freese R, Kleemola P, Mutanen M: Flavonoids in human urine as biomarkers for intake of fruits and vegetables. Cancer Epidemiol Biomarkers Prev. 2002 May;11(5):459-66. [PubMed:12010860 ]
Brevik A, Rasmussen SE, Drevon CA, Andersen LF: Urinary excretion of flavonoids reflects even small changes in the dietary intake of fruits and vegetables. Cancer Epidemiol Biomarkers Prev. 2004 May;13(5):843-9. [PubMed:15159318 ]
(). Wu, Z., Smith, J. V., Paramasivam, V., Butko, P., Khan, I., Cypser, J. R., and Luo, Y. (2002). Ginkgo biloba extract EGb 761 increases stress resistance and extends life span of caenoraibditis elegans. Cell Mol Biol (Noisy-le-grand) 48, 725-31.. .

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

Tamarixetin → [5,7-dihydroxy-2-(3-hydroxy-4-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

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

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

Showing metabocard for Tamarixetin (HMDB0002937)

MOL for HMDB0002937 (Tamarixetin)

3D MOL for HMDB0002937 (Tamarixetin)

3D SDF for HMDB0002937 (Tamarixetin)

3D-SDF for HMDB0002937 (Tamarixetin)

PDB for HMDB0002937 (Tamarixetin)

3D PDB for HMDB0002937 (Tamarixetin)

SMILES for HMDB0002937 (Tamarixetin)

INCHI for HMDB0002937 (Tamarixetin)

Structure for HMDB0002937 (Tamarixetin)

3D Structure for HMDB0002937 (Tamarixetin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions