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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:34:19 UTC

Update Date

2022-03-07 02:57:07 UTC

HMDB ID

HMDB0041653

Secondary Accession Numbers

HMDB41653

Metabolite Identification

Common Name

3'-Hydroxy-3,4,5,4'-tetramethoxystilbene

Description

3'-Hydroxy-3,4,5,4'-tetramethoxystilbene belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene.

Structure

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

HMDB0041653
     RDKit          3D
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene
 40 41  0  0  0  0  0  0  0  0999 V2000
    7.2614    0.4755    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629   -0.3641    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -0.2667    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    0.6154    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.6957    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.0996    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.1476    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.8045   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -0.4785   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.6756   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    1.1352   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.2767   -1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.4815   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018    0.9787   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045    0.6241   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.6500    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -1.2016    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -1.6342    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.1229    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -0.9875   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -1.0616   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963   -1.9732   -1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.5435    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    0.2245    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    0.2979    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023    1.2369    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.3727    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.1696    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -1.7968   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.1430   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    2.7389   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9866    1.3743   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5604    0.6207   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -0.3784   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460   -0.5433    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -2.1807    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653   -0.9146    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -2.0079    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -1.5919   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686   -2.1361   -1.5710 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  2  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
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 19  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
  8 29  1  0
 10 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
M  END

  Mrv0541 02271201322D          

 22 23  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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041653

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(\C=C\C2=CC(O)=C(OC)C(CO)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O5/c1-21-16-6-5-11(8-14(16)19)3-4-12-7-13(10-18)17(22-2)15(20)9-12/h3-9,18-20H,10H2,1-2H3/b4-3+

> <INCHI_KEY>
DLSNLGWOPCTNJJ-ONEGZZNKSA-N

> <FORMULA>
C17H18O5

> <MOLECULAR_WEIGHT>
302.3218

> <EXACT_MASS>
302.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.642320680850204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-(hydroxymethyl)-2-methoxyphenol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.6232639093333328

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.077934347393812

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.463963971491038

> <JCHEM_PKA_STRONGEST_BASIC>
-2.966205074600663

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
85.2169

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-(hydroxymethyl)-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041653
     RDKit          3D
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene
 40 41  0  0  0  0  0  0  0  0999 V2000
    7.2614    0.4755    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629   -0.3641    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -0.2667    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    0.6154    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.6957    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.0996    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.1476    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.8045   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -0.4785   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.6756   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    1.1352   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.2767   -1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.4815   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018    0.9787   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045    0.6241   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.6500    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -1.2016    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -1.6342    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.1229    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -0.9875   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -1.0616   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963   -1.9732   -1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.5435    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    0.2245    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    0.2979    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023    1.2369    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.3727    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.1696    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -1.7968   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.1430   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    2.7389   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9866    1.3743   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5604    0.6207   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -0.3784   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460   -0.5433    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -2.1807    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653   -0.9146    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -2.0079    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -1.5919   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686   -2.1361   -1.5710 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  2  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
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 19  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
  8 29  1  0
 10 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3   19                                                  
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17                                                            
CONECT   19    8                                                            
CONECT   20   15   21                                                       
CONECT   21   20                                                            
CONECT   22   13                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0041653
HETATM    1  C1  UNL     1       7.261   0.476   1.030  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.563  -0.364   0.116  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.177  -0.267   0.137  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.490   0.615   0.962  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.117   0.696   0.960  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.377  -0.100   0.134  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.934   0.148   0.090  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.032  -0.805  -0.171  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.404  -0.479  -0.226  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.739   0.676  -0.954  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.030   1.135  -0.946  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.421   2.277  -1.639  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.031   0.481  -0.226  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.302   0.979  -0.264  1.00  0.00           O  
HETATM   15  C12 UNL     1      -6.204   0.624  -1.320  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.685  -0.650   0.488  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.628  -1.202   1.461  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.849  -1.634   0.965  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.352  -1.123   0.472  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.011  -0.987  -0.704  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.408  -1.062  -0.692  1.00  0.00           C  
HETATM   22  O5  UNL     1       4.996  -1.973  -1.541  1.00  0.00           O  
HETATM   23  H1  UNL     1       7.123   1.544   0.820  1.00  0.00           H  
HETATM   24  H2  UNL     1       8.361   0.224   1.005  1.00  0.00           H  
HETATM   25  H3  UNL     1       6.895   0.298   2.055  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.102   1.237   1.590  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.698   1.373   1.689  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.595   1.170   0.266  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.470  -1.797  -0.375  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.990   1.143  -1.534  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.677   2.739  -2.162  1.00  0.00           H  
HETATM   32  H10 UNL     1      -6.987   1.374  -1.495  1.00  0.00           H  
HETATM   33  H11 UNL     1      -5.560   0.621  -2.250  1.00  0.00           H  
HETATM   34  H12 UNL     1      -6.570  -0.378  -1.194  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.746  -0.543   2.316  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.117  -2.181   1.865  1.00  0.00           H  
HETATM   37  H15 UNL     1      -6.565  -0.915   1.162  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.141  -2.008   1.055  1.00  0.00           H  
HETATM   39  H17 UNL     1       2.420  -1.592  -1.375  1.00  0.00           H  
HETATM   40  H18 UNL     1       5.969  -2.136  -1.571  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    8   28
CONECT    8    9   29
CONECT    9   10   10   19
CONECT   10   11   30
CONECT   11   12   13   13
CONECT   12   31
CONECT   13   14   16
CONECT   14   15
CONECT   15   32   33   34
CONECT   16   17   19   19
CONECT   17   18   35   36
CONECT   18   37
CONECT   19   38
CONECT   20   21   21   39
CONECT   21   22
CONECT   22   40
END

HMDB0041653
     RDKit          3D
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene
 40 41  0  0  0  0  0  0  0  0999 V2000
    7.2614    0.4755    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629   -0.3641    0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767   -0.2667    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4896    0.6154    0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    0.6957    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.0996    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    0.1476    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -0.8045   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -0.4785   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.6756   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0299    1.1352   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.2767   -1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.4815   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018    0.9787   -0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2045    0.6241   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -0.6500    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -1.2016    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8494   -1.6342    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -1.1229    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109   -0.9875   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -1.0616   -0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963   -1.9732   -1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.5435    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    0.2245    1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8952    0.2979    2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023    1.2369    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    1.3727    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    1.1696    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4701   -1.7968   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.1430   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    2.7389   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9866    1.3743   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5604    0.6207   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5704   -0.3784   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460   -0.5433    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -2.1807    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653   -0.9146    1.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409   -2.0079    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -1.5919   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686   -2.1361   -1.5710 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  2  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
 13 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
  6 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
 19  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
  8 29  1  0
 10 30  1  0
 12 31  1  0
 15 32  1  0
 15 33  1  0
 15 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈O₅

Average Molecular Weight

302.3218

Monoisotopic Molecular Weight

302.115423686

IUPAC Name

5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-(hydroxymethyl)-2-methoxyphenol

Traditional Name

5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-3-(hydroxymethyl)-2-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(\C=C\C2=CC(O)=C(OC)C(CO)=C2)C=C1O

InChI Identifier

InChI=1S/C17H18O5/c1-21-16-6-5-11(8-14(16)19)3-4-12-7-13(10-18)17(22-2)15(20)9-12/h3-9,18-20H,10H2,1-2H3/b4-3+

InChI Key

DLSNLGWOPCTNJJ-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Methoxyphenol
Anisole
Benzyl alcohol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Ether
Primary alcohol
Organooxygen compound
Alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041653)
Cytoplasm (HMDB: HMDB0041653)

Source

Exogenous

Exogenous (HMDB: HMDB0041653)

Food

Food (HMDB: HMDB0041653)

Endogenous

Plant

Plant (HMDB: HMDB0041653)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041653)

Physical Properties

State

Not Available

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	0.032 g/L	ALOGPS
logP	2.23	ALOGPS
logP	2.62	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.22 m³·mol⁻¹	ChemAxon
Polarizability	32.64 Å³	ChemAxon
Number of Rings	2	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
DeepCCS	[M+H]+	171.375	30932474
DeepCCS	[M-H]-	169.017	30932474
DeepCCS	[M-2H]-	202.978	30932474
DeepCCS	[M+Na]+	178.205	30932474
AllCCS	[M+H]+	171.9	32859911
AllCCS	[M+H-H2O]+	168.3	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	176.1	32859911
AllCCS	[M-H]-	173.6	32859911
AllCCS	[M+Na-2H]-	173.5	32859911
AllCCS	[M+HCOO]-	173.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene	COC1=CC=C(\C=C\C2=CC(O)=C(OC)C(CO)=C2)C=C1O	4644.6	Standard polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene	COC1=CC=C(\C=C\C2=CC(O)=C(OC)C(CO)=C2)C=C1O	2918.6	Standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene	COC1=CC=C(\C=C\C2=CC(O)=C(OC)C(CO)=C2)C=C1O	3045.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,1TMS,isomer #1	COC1=CC=C(/C=C/C2=CC(CO)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	2844.2	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,1TMS,isomer #2	COC1=CC=C(/C=C/C2=CC(O)=C(OC)C(CO[Si](C)(C)C)=C2)C=C1O	2957.7	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,1TMS,isomer #3	COC1=CC=C(/C=C/C2=CC(O)=C(OC)C(CO)=C2)C=C1O[Si](C)(C)C	2851.2	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,2TMS,isomer #1	COC1=CC=C(/C=C/C2=CC(CO[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O	2905.4	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,2TMS,isomer #2	COC1=CC=C(/C=C/C2=CC(CO)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	2818.9	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,2TMS,isomer #3	COC1=CC=C(/C=C/C2=CC(O)=C(OC)C(CO[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	2935.3	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,3TMS,isomer #1	COC1=CC=C(/C=C/C2=CC(CO[Si](C)(C)C)=C(OC)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	2917.9	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,1TBDMS,isomer #1	COC1=CC=C(/C=C/C2=CC(CO)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	3149.9	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,1TBDMS,isomer #2	COC1=CC=C(/C=C/C2=CC(O)=C(OC)C(CO[Si](C)(C)C(C)(C)C)=C2)C=C1O	3229.9	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,1TBDMS,isomer #3	COC1=CC=C(/C=C/C2=CC(O)=C(OC)C(CO)=C2)C=C1O[Si](C)(C)C(C)(C)C	3149.4	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,2TBDMS,isomer #1	COC1=CC=C(/C=C/C2=CC(CO[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	3439.3	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,2TBDMS,isomer #2	COC1=CC=C(/C=C/C2=CC(CO)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	3378.9	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,2TBDMS,isomer #3	COC1=CC=C(/C=C/C2=CC(O)=C(OC)C(CO[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	3460.8	Semi standard non polar	33892256
3'-Hydroxy-3,4,5,4'-tetramethoxystilbene,3TBDMS,isomer #1	COC1=CC=C(/C=C/C2=CC(CO[Si](C)(C)C(C)(C)C)=C(OC)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	3645.7	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 - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-0291000000-28ddc76ba3ec560d3df0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-2000490000-cfe493ce5df23603a9cc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 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 - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 10V, Positive-QTOF	splash10-0udr-0298000000-281718e8772a8b3b48c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 20V, Positive-QTOF	splash10-05n0-0791000000-e12ba1a1fde5731420f4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 40V, Positive-QTOF	splash10-007c-4970000000-29d8255b8558fabf767d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 10V, Negative-QTOF	splash10-0udi-0039000000-81ddf629cae0f387cdc6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 20V, Negative-QTOF	splash10-0zmi-0092000000-5786c538a0aa7b1262b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 40V, Negative-QTOF	splash10-0a6r-0090000000-b365424f4b6225255ebc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 10V, Positive-QTOF	splash10-0udi-0049000000-3c4459e8414792c77b4c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 20V, Positive-QTOF	splash10-0pb9-0291000000-db3eb36292138857a567	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 40V, Positive-QTOF	splash10-114r-0391000000-ee92c690be7b9011c6e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 10V, Negative-QTOF	splash10-0f89-0095000000-318fb28f20ec7842810b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 20V, Negative-QTOF	splash10-0a59-0090000000-2cac5be5d4ae63ee6bea	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene 40V, Negative-QTOF	splash10-0a4i-0190000000-47a2341603061be35eaa	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

FDB029809

KNApSAcK ID

Not Available

Chemspider ID

30777589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753177

PDB ID

Not Available

ChEBI ID

174892

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for 3'-Hydroxy-3,4,5,4'-tetramethoxystilbene (HMDB0041653)

MOL for HMDB0041653 (3'-Hydroxy-3,4,5,4'-tetramethoxystilbene)

3D MOL for HMDB0041653 (3'-Hydroxy-3,4,5,4'-tetramethoxystilbene)

3D SDF for HMDB0041653 (3'-Hydroxy-3,4,5,4'-tetramethoxystilbene)

3D-SDF for HMDB0041653 (3'-Hydroxy-3,4,5,4'-tetramethoxystilbene)

PDB for HMDB0041653 (3'-Hydroxy-3,4,5,4'-tetramethoxystilbene)

3D PDB for HMDB0041653 (3'-Hydroxy-3,4,5,4'-tetramethoxystilbene)

SMILES for HMDB0041653 (3'-Hydroxy-3,4,5,4'-tetramethoxystilbene)

INCHI for HMDB0041653 (3'-Hydroxy-3,4,5,4'-tetramethoxystilbene)

Structure for HMDB0041653 (3'-Hydroxy-3,4,5,4'-tetramethoxystilbene)

3D Structure for HMDB0041653 (3'-Hydroxy-3,4,5,4'-tetramethoxystilbene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra