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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:17 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030663

Secondary Accession Numbers

HMDB30663

Metabolite Identification

Common Name

4',7-Di-O-methylcatechin

Description

4',7-Di-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',7-Di-O-methylcatechin has been detected, but not quantified in, chinese cinnamons (Cinnamomum aromaticum) and herbs and spices. This could make 4',7-di-O-methylcatechin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4',7-Di-O-methylcatechin.

Structure

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

HMDB0030663
     RDKit          3D
4',7-Di-O-methylcatechin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -5.9573    1.7707   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    2.0998   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    1.0586   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -0.2499   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -1.3183    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   -2.6141    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -1.0374    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.2568    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    1.2742    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    0.5451    1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.4411    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.0244    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.7256   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.3290   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    0.8778   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    1.2982   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173    0.4763   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    1.6786    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    2.8873    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    1.2326    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.6703    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -1.3234   -0.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -2.0969    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137    1.2373   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    2.6823   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    1.1391   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640   -0.4636   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -3.3766    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    2.3137    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -0.7370    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -1.6755   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.9434   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    0.9341   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140   -0.5432   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    0.3494   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    3.2041    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    1.8210    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -2.5149    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -2.0795   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -1.9220    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -3.0996    1.0321 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  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 11 21  1  0
 21 22  1  0
 21 23  1  0
  9  3  1  0
 20 12  1  0
 23  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
M  END


  Mrv0541 05061305252D          

 23 25  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    0.0000   -1.6500    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
  4  3  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16  7  2  0  0  0  0
 16 11  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22  2  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030663

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C2CC(O)C(OC2=C1)C1=CC(O)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O6/c1-21-10-6-12(18)11-8-14(20)17(23-16(11)7-10)9-3-4-15(22-2)13(19)5-9/h3-7,14,17-20H,8H2,1-2H3

> <INCHI_KEY>
MWTVZZZJXLZCEN-UHFFFAOYSA-N

> <FORMULA>
C17H18O6

> <MOLECULAR_WEIGHT>
318.3212

> <EXACT_MASS>
318.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.34649457451811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.086895127333333

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.001200379855627

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.377541882001871

> <JCHEM_PKA_STRONGEST_BASIC>
-3.290771358017408

> <JCHEM_POLAR_SURFACE_AREA>
88.38000000000001

> <JCHEM_REFRACTIVITY>
82.96430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030663
     RDKit          3D
4',7-Di-O-methylcatechin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -5.9573    1.7707   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    2.0998   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    1.0586   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -0.2499   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -1.3183    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   -2.6141    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -1.0374    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.2568    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    1.2742    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    0.5451    1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.4411    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.0244    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.7256   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.3290   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    0.8778   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    1.2982   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173    0.4763   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    1.6786    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    2.8873    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    1.2326    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.6703    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -1.3234   -0.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -2.0969    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137    1.2373   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    2.6823   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    1.1391   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640   -0.4636   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -3.3766    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    2.3137    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -0.7370    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -1.6755   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.9434   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    0.9341   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140   -0.5432   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    0.3494   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    3.2041    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    1.8210    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -2.5149    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -2.0795   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -1.9220    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -3.0996    1.0321 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  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 11 21  1  0
 21 22  1  0
 21 23  1  0
  9  3  1  0
 20 12  1  0
 23  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  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      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+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       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3    4    9                                                       
CONECT    4    3   15                                                       
CONECT    5    9   13                                                       
CONECT    6   10   12                                                       
CONECT    7   10   16                                                       
CONECT    8   11   14                                                       
CONECT    9    3    5   17                                                  
CONECT   10    6    7   21                                                  
CONECT   11    8   12   16                                                  
CONECT   12    6   11   18                                                  
CONECT   13    5   15   19                                                  
CONECT   14    8   17   20                                                  
CONECT   15    4   13   22                                                  
CONECT   16    7   11   23                                                  
CONECT   17    9   14   23                                                  
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21    1   10                                                       
CONECT   22    2   15                                                       
CONECT   23   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0030663
HETATM    1  C1  UNL     1      -5.957   1.771  -1.022  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.671   2.100  -0.533  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.860   1.059  -0.082  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.278  -0.250  -0.104  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.492  -1.318   0.340  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.001  -2.614   0.281  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.248  -1.037   0.817  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.786   0.257   0.859  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.593   1.274   0.413  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.500   0.545   1.355  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.485  -0.441   1.400  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.777   0.024   0.866  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.480  -0.726  -0.029  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.700  -0.329  -0.554  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.215   0.878  -0.145  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.443   1.298  -0.660  1.00  0.00           O  
HETATM   17  C13 UNL     1       6.117   0.476  -1.581  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.539   1.679   0.765  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.097   2.887   1.147  1.00  0.00           O  
HETATM   20  C15 UNL     1       2.345   1.233   1.243  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.040  -1.670   0.658  1.00  0.00           C  
HETATM   22  O6  UNL     1      -0.187  -1.323  -0.654  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.292  -2.097   1.319  1.00  0.00           C  
HETATM   24  H1  UNL     1      -5.914   1.237  -1.984  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.588   2.682  -1.143  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.507   1.139  -0.264  1.00  0.00           H  
HETATM   27  H4  UNL     1      -5.264  -0.464  -0.483  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.446  -3.377   0.601  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.238   2.314   0.440  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.592  -0.737   2.480  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.097  -1.675  -0.370  1.00  0.00           H  
HETATM   32  H9  UNL     1       4.236  -0.943  -1.263  1.00  0.00           H  
HETATM   33  H10 UNL     1       7.122   0.934  -1.747  1.00  0.00           H  
HETATM   34  H11 UNL     1       6.314  -0.543  -1.191  1.00  0.00           H  
HETATM   35  H12 UNL     1       5.572   0.349  -2.536  1.00  0.00           H  
HETATM   36  H13 UNL     1       4.982   3.204   0.785  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.769   1.821   1.961  1.00  0.00           H  
HETATM   38  H15 UNL     1       0.756  -2.515   0.801  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.137  -2.079  -1.286  1.00  0.00           H  
HETATM   40  H17 UNL     1      -1.152  -1.922   2.399  1.00  0.00           H  
HETATM   41  H18 UNL     1      -1.566  -3.100   1.032  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   27
CONECT    5    6    7    7
CONECT    6   28
CONECT    7    8   23
CONECT    8    9    9   10
CONECT    9   29
CONECT   10   11
CONECT   11   12   21   30
CONECT   12   13   13   20
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   16   18
CONECT   16   17
CONECT   17   33   34   35
CONECT   18   19   20   20
CONECT   19   36
CONECT   20   37
CONECT   21   22   23   38
CONECT   22   39
CONECT   23   40   41
END

HMDB0030663
     RDKit          3D
4',7-Di-O-methylcatechin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -5.9573    1.7707   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709    2.0998   -0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    1.0586   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2785   -0.2499   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -1.3183    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009   -2.6141    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -1.0374    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7857    0.2568    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    1.2742    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    0.5451    1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.4411    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.0244    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.7256   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.3290   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    0.8778   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    1.2982   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173    0.4763   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    1.6786    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972    2.8873    1.1474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    1.2326    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399   -1.6703    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871   -1.3234   -0.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2923   -2.0969    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9137    1.2373   -1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881    2.6823   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5069    1.1391   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640   -0.4636   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4463   -3.3766    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2376    2.3137    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -0.7370    2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -1.6755   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.9434   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224    0.9341   -1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3140   -0.5432   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    0.3494   -2.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    3.2041    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688    1.8210    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -2.5149    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -2.0795   -1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -1.9220    2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661   -3.0996    1.0321 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  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  2  0
 11 21  1  0
 21 22  1  0
 21 23  1  0
  9  3  1  0
 20 12  1  0
 23  7  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  6 28  1  0
  9 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 17 33  1  0
 17 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 23 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3',5-Trihydroxy-4',7-dimethoxyflavan	HMDB
Catechin 7,4'-dimethyl ether	HMDB

Chemical Formula

C₁₇H₁₈O₆

Average Molecular Weight

318.3212

Monoisotopic Molecular Weight

318.110338308

IUPAC Name

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

Traditional Name

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

CAS Registry Number

105330-66-3

SMILES

COC1=CC(O)=C2CC(O)C(OC2=C1)C1=CC(O)=C(OC)C=C1

InChI Identifier

InChI=1S/C17H18O6/c1-21-10-6-12(18)11-8-14(20)17(23-16(11)7-10)9-3-4-15(22-2)13(19)5-9/h3-7,14,17-20H,8H2,1-2H3

InChI Key

MWTVZZZJXLZCEN-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
7-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
3-hydroxyflavonoid
5-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
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: HMDB0030663)
Cytoplasm (HMDB: HMDB0030663)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030663)

Source

Endogenous

Endogenous (HMDB: HMDB0030663)

Plant

Plant (HMDB: HMDB0030663)

Exogenous

Food

Food (HMDB: HMDB0030663)

Herb and spice

Spice

Chinese cinnamon (FooDB: FOOD00050)

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	142 - 144 °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	0.21 g/L	ALOGPS
logP	1.53	ALOGPS
logP	2.09	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	82.96 m³·mol⁻¹	ChemAxon
Polarizability	32.35 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]+	176.594	31661259
DarkChem	[M-H]-	175.054	31661259
DeepCCS	[M+H]+	176.715	30932474
DeepCCS	[M-H]-	174.357	30932474
DeepCCS	[M-2H]-	208.315	30932474
DeepCCS	[M+Na]+	183.542	30932474
AllCCS	[M+H]+	176.6	32859911
AllCCS	[M+H-H2O]+	173.2	32859911
AllCCS	[M+NH4]+	179.8	32859911
AllCCS	[M+Na]+	180.7	32859911
AllCCS	[M-H]-	177.4	32859911
AllCCS	[M+Na-2H]-	177.2	32859911
AllCCS	[M+HCOO]-	177.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4',7-Di-O-methylcatechin	COC1=CC(O)=C2CC(O)C(OC2=C1)C1=CC(O)=C(OC)C=C1	4413.5	Standard polar	33892256
4',7-Di-O-methylcatechin	COC1=CC(O)=C2CC(O)C(OC2=C1)C1=CC(O)=C(OC)C=C1	2933.2	Standard non polar	33892256
4',7-Di-O-methylcatechin	COC1=CC(O)=C2CC(O)C(OC2=C1)C1=CC(O)=C(OC)C=C1	2999.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4',7-Di-O-methylcatechin,1TMS,isomer #1	COC1=CC2=C(CC(O)C(C3=CC=C(OC)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	2996.4	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,1TMS,isomer #2	COC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(OC)C(O)=C3)OC2=C1	2916.0	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,1TMS,isomer #3	COC1=CC(O)=C2CC(O)C(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)OC2=C1	2957.4	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,2TMS,isomer #1	COC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC=C(OC)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	2843.1	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,2TMS,isomer #2	COC1=CC2=C(CC(O)C(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	2879.9	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,2TMS,isomer #3	COC1=CC(O)=C2CC(O[Si](C)(C)C)C(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)OC2=C1	2798.2	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,3TMS,isomer #1	COC1=CC2=C(CC(O[Si](C)(C)C)C(C3=CC=C(OC)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	2763.9	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,1TBDMS,isomer #1	COC1=CC2=C(CC(O)C(C3=CC=C(OC)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3257.4	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,1TBDMS,isomer #2	COC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(OC)C(O)=C3)OC2=C1	3217.2	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,1TBDMS,isomer #3	COC1=CC(O)=C2CC(O)C(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3217.0	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,2TBDMS,isomer #1	COC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(OC)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3350.5	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,2TBDMS,isomer #2	COC1=CC2=C(CC(O)C(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3386.4	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,2TBDMS,isomer #3	COC1=CC(O)=C2CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	3332.0	Semi standard non polar	33892256
4',7-Di-O-methylcatechin,3TBDMS,isomer #1	COC1=CC2=C(CC(O[Si](C)(C)C(C)(C)C)C(C3=CC=C(OC)C(O[Si](C)(C)C(C)(C)C)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	3458.9	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 - 4',7-Di-O-methylcatechin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-0943000000-4863ac2d28c364af8950	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',7-Di-O-methylcatechin GC-MS (3 TMS) - 70eV, Positive	splash10-0100-7250590000-f5d055ae08055ee753b2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4',7-Di-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',7-Di-O-methylcatechin 10V, Positive-QTOF	splash10-0gb9-0519000000-19f9996cbcc5562ee756	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Di-O-methylcatechin 20V, Positive-QTOF	splash10-0udi-0911000000-31c954b3c7ea707b9a25	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Di-O-methylcatechin 40V, Positive-QTOF	splash10-059i-1900000000-02a208e23b925e3830bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Di-O-methylcatechin 10V, Negative-QTOF	splash10-014i-0219000000-6e57f613027ba214b39c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Di-O-methylcatechin 20V, Negative-QTOF	splash10-0gb9-0923000000-d103a5e18c583eb605c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Di-O-methylcatechin 40V, Negative-QTOF	splash10-00di-1920000000-702828d9db15d03f1b03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Di-O-methylcatechin 10V, Negative-QTOF	splash10-014i-0019000000-873f4f3e84d74a78df41	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Di-O-methylcatechin 20V, Negative-QTOF	splash10-0gc1-0497000000-a91f8e76c6ef74bd63be	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Di-O-methylcatechin 40V, Negative-QTOF	splash10-0lk9-1691000000-64b182425066abf95942	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Di-O-methylcatechin 10V, Positive-QTOF	splash10-014i-0009000000-d3ef6b14d65ad77823cf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Di-O-methylcatechin 20V, Positive-QTOF	splash10-014i-0924000000-f1b6e279bc3b52bdef62	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4',7-Di-O-methylcatechin 40V, Positive-QTOF	splash10-0ftr-0950000000-38f403aef81e102cb952	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002574

KNApSAcK ID

C00008812

Chemspider ID

35013251

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67233966

PDB ID

Not Available

ChEBI ID

168455

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.. .

Showing metabocard for 4',7-Di-O-methylcatechin (HMDB0030663)

MOL for HMDB0030663 (4',7-Di-O-methylcatechin)

3D MOL for HMDB0030663 (4',7-Di-O-methylcatechin)

3D SDF for HMDB0030663 (4',7-Di-O-methylcatechin)

3D-SDF for HMDB0030663 (4',7-Di-O-methylcatechin)

PDB for HMDB0030663 (4',7-Di-O-methylcatechin)

3D PDB for HMDB0030663 (4',7-Di-O-methylcatechin)

SMILES for HMDB0030663 (4',7-Di-O-methylcatechin)

INCHI for HMDB0030663 (4',7-Di-O-methylcatechin)

Structure for HMDB0030663 (4',7-Di-O-methylcatechin)

3D Structure for HMDB0030663 (4',7-Di-O-methylcatechin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra