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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:16 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030662

Secondary Accession Numbers

HMDB30662

Metabolite Identification

Common Name

4'-O-Methylcatechin

Description

4'-O-Methylcatechin belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. 4'-O-Methylcatechin has been detected, but not quantified in, chinese cinnamons (Cinnamomum aromaticum) and herbs and spices. This could make 4'-O-methylcatechin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4'-O-Methylcatechin.

Structure

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

HMDB0030662
     RDKit          3D
4'-O-Methylcatechin
 38 40  0  0  0  0  0  0  0  0999 V2000
    6.1869    0.1945   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763   -0.8302    0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059   -0.6204    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    0.6564    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    0.8667    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.1631    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    0.1117    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.9457    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.7673   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -1.8583    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -1.6756    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319   -2.7618    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -0.3937   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    0.7006   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356    1.9691   -0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    0.4968   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    1.6351   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    1.4282    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    2.4531    0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.4586    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.6463    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -2.9412    0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867    0.6026   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    1.0591    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2158   -0.2092   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    1.5092   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.8877    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    0.1506    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -2.8345    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   -3.2642   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -0.2520   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628    2.8167   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    2.5824    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    1.8603   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.6628   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    3.2946    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -2.2456    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -3.0704    0.5762 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  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 18  7  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
M  END


  Mrv0541 05061305252D          

 22 24  0  0  0  0            999 V2000
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    0.7145   -0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    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 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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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  2  2  0  0  0  0
  8  2  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  2  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030662

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3

> <INCHI_KEY>
ZHDMPVIDHWJGTN-UHFFFAOYSA-N

> <FORMULA>
C16H16O6

> <MOLECULAR_WEIGHT>
304.2946

> <EXACT_MASS>
304.094688244

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.28598518688749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.941001071333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.904755679630084

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.273445507560783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.290208980895425

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
78.48200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030662
     RDKit          3D
4'-O-Methylcatechin
 38 40  0  0  0  0  0  0  0  0999 V2000
    6.1869    0.1945   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763   -0.8302    0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059   -0.6204    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    0.6564    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    0.8667    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.1631    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    0.1117    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.9457    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.7673   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -1.8583    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -1.6756    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319   -2.7618    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -0.3937   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    0.7006   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356    1.9691   -0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    0.4968   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    1.6351   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    1.4282    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    2.4531    0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.4586    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.6463    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -2.9412    0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867    0.6026   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    1.0591    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2158   -0.2092   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    1.5092   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.8877    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    0.1506    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -2.8345    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   -3.2642   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -0.2520   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628    2.8167   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    2.5824    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    1.8603   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.6628   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    3.2946    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -2.2456    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -3.0704    0.5762 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  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 18  7  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  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      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   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       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   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      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2    3    8                                                       
CONECT    3    2   14                                                       
CONECT    4    8   12                                                       
CONECT    5    9   11                                                       
CONECT    6    9   15                                                       
CONECT    7   10   13                                                       
CONECT    8    2    4   16                                                  
CONECT    9    5    6   17                                                  
CONECT   10    7   11   15                                                  
CONECT   11    5   10   18                                                  
CONECT   12    4   14   19                                                  
CONECT   13    7   16   20                                                  
CONECT   14    3   12   21                                                  
CONECT   15    6   10   22                                                  
CONECT   16    8   13   22                                                  
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21    1   14                                                       
CONECT   22   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0030662
HETATM    1  C1  UNL     1       6.187   0.194  -0.100  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.276  -0.830   0.158  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.906  -0.620   0.286  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.432   0.656   0.152  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.062   0.867   0.279  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.195  -0.163   0.532  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.255   0.112   0.651  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.991  -0.946   0.002  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.386  -0.767  -0.017  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.229  -1.858   0.157  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.595  -1.676   0.137  1.00  0.00           C  
HETATM   12  O3  UNL     1      -5.432  -2.762   0.311  1.00  0.00           O  
HETATM   13  C10 UNL     1      -5.056  -0.394  -0.059  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.254   0.701  -0.233  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.736   1.969  -0.428  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.871   0.497  -0.211  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.978   1.635  -0.405  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.590   1.428   0.057  1.00  0.00           C  
HETATM   19  O5  UNL     1      -0.299   2.453   0.997  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.682  -1.459   0.667  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.037  -1.646   0.538  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.536  -2.941   0.672  1.00  0.00           O  
HETATM   23  H1  UNL     1       6.087   0.603  -1.135  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.083   1.059   0.593  1.00  0.00           H  
HETATM   25  H3  UNL     1       7.216  -0.209  -0.008  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.088   1.509  -0.051  1.00  0.00           H  
HETATM   27  H5  UNL     1       1.760   1.888   0.170  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.471   0.151   1.739  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.804  -2.835   0.303  1.00  0.00           H  
HETATM   30  H8  UNL     1      -5.718  -3.264  -0.523  1.00  0.00           H  
HETATM   31  H9  UNL     1      -6.128  -0.252  -0.074  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.263   2.817  -0.568  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.385   2.582   0.033  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.982   1.860  -1.520  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.081   1.663  -0.826  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.707   3.295   0.663  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.974  -2.246   0.866  1.00  0.00           H  
HETATM   38  H16 UNL     1       4.530  -3.070   0.576  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   20
CONECT    7    8   18   28
CONECT    8    9
CONECT    9   10   10   16
CONECT   10   11   29
CONECT   11   12   13   13
CONECT   12   30
CONECT   13   14   31
CONECT   14   15   16   16
CONECT   15   32
CONECT   16   17
CONECT   17   18   33   34
CONECT   18   19   35
CONECT   19   36
CONECT   20   21   21   37
CONECT   21   22
CONECT   22   38
END

HMDB0030662
     RDKit          3D
4'-O-Methylcatechin
 38 40  0  0  0  0  0  0  0  0999 V2000
    6.1869    0.1945   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2763   -0.8302    0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059   -0.6204    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4315    0.6564    0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    0.8667    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953   -0.1631    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    0.1117    0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.9457    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857   -0.7673   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290   -1.8583    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5955   -1.6756    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319   -2.7618    0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -0.3937   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545    0.7006   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7356    1.9691   -0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708    0.4968   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    1.6351   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    1.4282    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    2.4531    0.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -1.4586    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.6463    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -2.9412    0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867    0.6026   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    1.0591    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2158   -0.2092   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876    1.5092   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.8877    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    0.1506    1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -2.8345    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7180   -3.2642   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   -0.2520   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628    2.8167   -0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853    2.5824    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    1.8603   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    1.6628   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068    3.2946    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -2.2456    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299   -3.0704    0.5762 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  1  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 18  7  1  0
 16  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 22 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3',5,7-Tetrahydroxy-4'-methoxyflavan	HMDB
Catechin 4'-methyl ether	HMDB

Chemical Formula

C₁₆H₁₆O₆

Average Molecular Weight

304.2946

Monoisotopic Molecular Weight

304.094688244

IUPAC Name

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

Traditional Name

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

CAS Registry Number

69912-75-0

SMILES

COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O

InChI Identifier

InChI=1S/C16H16O6/c1-21-14-3-2-8(4-12(14)19)16-13(20)7-10-11(18)5-9(17)6-15(10)22-16/h2-6,13,16-20H,7H2,1H3

InChI Key

ZHDMPVIDHWJGTN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
4p-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030662)
Cytoplasm (HMDB: HMDB0030662)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030662)

Source

Endogenous

Endogenous (HMDB: HMDB0030662)

Plant

Plant (HMDB: HMDB0030662)

Exogenous

Food

Food (HMDB: HMDB0030662)

Herb and spice

Spice

Chinese cinnamon (FooDB: FOOD00050)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030662)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	152 °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	0.33 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.94	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	78.48 m³·mol⁻¹	ChemAxon
Polarizability	30.29 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]+	171.599	31661259
DarkChem	[M-H]-	173.728	31661259
DeepCCS	[M+H]+	166.918	30932474
DeepCCS	[M-H]-	164.56	30932474
DeepCCS	[M-2H]-	198.343	30932474
DeepCCS	[M+Na]+	173.57	30932474
AllCCS	[M+H]+	172.4	32859911
AllCCS	[M+H-H2O]+	168.8	32859911
AllCCS	[M+NH4]+	175.7	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	172.3	32859911
AllCCS	[M+Na-2H]-	171.9	32859911
AllCCS	[M+HCOO]-	171.6	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.	4.26 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1695 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.88 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	43.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1447.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	210.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	118.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	149.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	79.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	432.3 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	339.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	338.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	691.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	324.5 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	1039.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	432.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	372.3 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	131.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methylcatechin	COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O	4591.8	Standard polar	33892256
4'-O-Methylcatechin	COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O	2994.0	Standard non polar	33892256
4'-O-Methylcatechin	COC1=C(O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O	3084.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-O-Methylcatechin,1TMS,isomer #1	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	3029.2	Semi standard non polar	33892256
4'-O-Methylcatechin,1TMS,isomer #2	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3CC2O)C=C1O	3059.7	Semi standard non polar	33892256
4'-O-Methylcatechin,1TMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	3032.8	Semi standard non polar	33892256
4'-O-Methylcatechin,1TMS,isomer #4	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	3038.0	Semi standard non polar	33892256
4'-O-Methylcatechin,2TMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C	2931.2	Semi standard non polar	33892256
4'-O-Methylcatechin,2TMS,isomer #2	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	2910.1	Semi standard non polar	33892256
4'-O-Methylcatechin,2TMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2963.3	Semi standard non polar	33892256
4'-O-Methylcatechin,2TMS,isomer #4	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O	2946.9	Semi standard non polar	33892256
4'-O-Methylcatechin,2TMS,isomer #5	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O	2886.0	Semi standard non polar	33892256
4'-O-Methylcatechin,2TMS,isomer #6	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	2908.1	Semi standard non polar	33892256
4'-O-Methylcatechin,3TMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C	2902.9	Semi standard non polar	33892256
4'-O-Methylcatechin,3TMS,isomer #2	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2796.0	Semi standard non polar	33892256
4'-O-Methylcatechin,3TMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2819.9	Semi standard non polar	33892256
4'-O-Methylcatechin,3TMS,isomer #4	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O	2835.0	Semi standard non polar	33892256
4'-O-Methylcatechin,4TMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3CC2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2825.6	Semi standard non polar	33892256
4'-O-Methylcatechin,1TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3327.7	Semi standard non polar	33892256
4'-O-Methylcatechin,1TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)C=C1O	3339.5	Semi standard non polar	33892256
4'-O-Methylcatechin,1TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O	3326.8	Semi standard non polar	33892256
4'-O-Methylcatechin,1TBDMS,isomer #4	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3361.3	Semi standard non polar	33892256
4'-O-Methylcatechin,2TBDMS,isomer #1	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3463.6	Semi standard non polar	33892256
4'-O-Methylcatechin,2TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3454.5	Semi standard non polar	33892256
4'-O-Methylcatechin,2TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3521.4	Semi standard non polar	33892256
4'-O-Methylcatechin,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)=C3CC2O)C=C1O	3483.5	Semi standard non polar	33892256
4'-O-Methylcatechin,2TBDMS,isomer #5	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3456.8	Semi standard non polar	33892256
4'-O-Methylcatechin,2TBDMS,isomer #6	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3468.1	Semi standard non polar	33892256
4'-O-Methylcatechin,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)=C3CC2O)C=C1O[Si](C)(C)C(C)(C)C	3613.0	Semi standard non polar	33892256
4'-O-Methylcatechin,3TBDMS,isomer #2	COC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3550.3	Semi standard non polar	33892256
4'-O-Methylcatechin,3TBDMS,isomer #3	COC1=CC=C(C2OC3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3556.5	Semi standard non polar	33892256
4'-O-Methylcatechin,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)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O	3562.8	Semi standard non polar	33892256
4'-O-Methylcatechin,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)=C3CC2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3702.7	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 - 4'-O-Methylcatechin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0970000000-d27ddfc79073862dcd9c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methylcatechin GC-MS (4 TMS) - 70eV, Positive	splash10-004i-1300090000-ee3f296bbddc7aa5e491	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-O-Methylcatechin 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 - 4'-O-Methylcatechin 10V, Positive-QTOF	splash10-0a4r-0539000000-934dd89af13464b3c713	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylcatechin 20V, Positive-QTOF	splash10-000i-0911000000-5c29468cb66a1f05cbb0	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylcatechin 40V, Positive-QTOF	splash10-00di-3900000000-bd4ed88865f407f25d31	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylcatechin 10V, Negative-QTOF	splash10-0udi-0219000000-c9afcfda1946a83ecbc3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylcatechin 20V, Negative-QTOF	splash10-0fri-0932000000-a8aa8768d2a221093e1b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylcatechin 40V, Negative-QTOF	splash10-05g0-2910000000-5cae78f2b80b6ddf99d9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylcatechin 10V, Negative-QTOF	splash10-0udi-0009000000-04ccc09c7865adc86051	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylcatechin 20V, Negative-QTOF	splash10-0f79-0793000000-e569d28f0ecd87ef4d37	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylcatechin 40V, Negative-QTOF	splash10-0udr-1962000000-746f85e5bc0332b29142	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylcatechin 10V, Positive-QTOF	splash10-0a4i-0109000000-0458d0e451e6416bde7a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylcatechin 20V, Positive-QTOF	splash10-052r-0923000000-f681b7ebcec09766aa02	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-O-Methylcatechin 40V, Positive-QTOF	splash10-000i-3960000000-4a5dd78638112937f07c	2021-09-24	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

FDB002573

KNApSAcK ID

C00008810

Chemspider ID

13077666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14332897

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. 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

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

Enzyme Details

2. 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

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

Showing metabocard for 4'-O-Methylcatechin (HMDB0030662)

MOL for HMDB0030662 (4'-O-Methylcatechin)

3D MOL for HMDB0030662 (4'-O-Methylcatechin)

3D SDF for HMDB0030662 (4'-O-Methylcatechin)

3D-SDF for HMDB0030662 (4'-O-Methylcatechin)

PDB for HMDB0030662 (4'-O-Methylcatechin)

3D PDB for HMDB0030662 (4'-O-Methylcatechin)

SMILES for HMDB0030662 (4'-O-Methylcatechin)

INCHI for HMDB0030662 (4'-O-Methylcatechin)

Structure for HMDB0030662 (4'-O-Methylcatechin)

3D Structure for HMDB0030662 (4'-O-Methylcatechin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions