Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:35:22 UTC

Update Date

2022-03-07 02:57:07 UTC

HMDB ID

HMDB0041671

Secondary Accession Numbers

HMDB41671

Metabolite Identification

Common Name

4'-Hydroxy-3,4,5-trimethoxystilbene

Description

4'-Hydroxy-3,4,5-trimethoxystilbene 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 4'-Hydroxy-3,4,5-trimethoxystilbene.

Structure

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

HMDB0041671
     RDKit          3D
4'-Hydroxy-3,4,5-trimethoxystilbene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.1778   -3.2946    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -2.0825    1.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -1.0926    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.2754    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -0.3000    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.5522    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    0.3194   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.0286   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.1362    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -1.3435    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -0.3704   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210   -0.6074   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    0.8056   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    0.9997   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.8752   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.0515   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    2.2058   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    3.2579   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    0.0775    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    0.2757   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010    0.8826    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -3.2144    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -4.0596    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   -3.7157    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -2.1978    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.4789    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    1.2828   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -1.9173    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -2.2897    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884    0.0746   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597    1.5301   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.9340   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    1.6791   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    4.1370   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    3.4998   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.8881   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.6421    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201    1.9926    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225    0.4885    1.2861 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 14  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END


  Mrv0541 02271201322D          

 21 22  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
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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
  8 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041671

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11,18H,1-3H3/b5-4+

> <INCHI_KEY>
PGNACKMMQGBVTN-SNAWJCMRSA-N

> <FORMULA>
C17H18O4

> <MOLECULAR_WEIGHT>
286.3224

> <EXACT_MASS>
286.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.653368970331464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.5365077326666663

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496280375857822

> <JCHEM_PKA_STRONGEST_BASIC>
-4.446271605085599

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
82.88329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041671
     RDKit          3D
4'-Hydroxy-3,4,5-trimethoxystilbene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.1778   -3.2946    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -2.0825    1.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -1.0926    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.2754    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -0.3000    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.5522    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    0.3194   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.0286   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.1362    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -1.3435    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -0.3704   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210   -0.6074   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    0.8056   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    0.9997   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.8752   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.0515   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    2.2058   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    3.2579   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    0.0775    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    0.2757   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010    0.8826    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -3.2144    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -4.0596    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   -3.7157    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -2.1978    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.4789    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    1.2828   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -1.9173    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -2.2897    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884    0.0746   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597    1.5301   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.9340   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    1.6791   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    4.1370   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    3.4998   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.8881   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.6421    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201    1.9926    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225    0.4885    1.2861 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 14  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  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  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3   18                                                  
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18    8   21                                                       
CONECT   19    4   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0041671
HETATM    1  C1  UNL     1      -3.178  -3.295   1.533  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.628  -2.082   1.007  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.781  -1.093   0.520  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.433  -1.275   0.538  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.560  -0.300   0.056  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.899  -0.552   0.101  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.774   0.319  -0.334  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.204   0.029  -0.270  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.721  -1.136   0.231  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.100  -1.343   0.259  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.944  -0.370  -0.220  1.00  0.00           C  
HETATM   12  O2  UNL     1       7.321  -0.607  -0.178  1.00  0.00           O  
HETATM   13  C11 UNL     1       5.430   0.806  -0.727  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.091   1.000  -0.751  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.069   0.875  -0.451  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.436   1.051  -0.466  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.028   2.206  -0.959  1.00  0.00           O  
HETATM   18  C15 UNL     1      -2.200   3.258  -1.474  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.310   0.078   0.016  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.684   0.276  -0.009  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.301   0.883   1.109  1.00  0.00           C  
HETATM   22  H1  UNL     1      -2.272  -3.214   2.156  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.949  -4.060   0.739  1.00  0.00           H  
HETATM   24  H3  UNL     1      -3.984  -3.716   2.201  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.978  -2.198   0.934  1.00  0.00           H  
HETATM   26  H5  UNL     1       1.209  -1.479   0.505  1.00  0.00           H  
HETATM   27  H6  UNL     1       1.453   1.283  -0.754  1.00  0.00           H  
HETATM   28  H7  UNL     1       3.100  -1.917   0.613  1.00  0.00           H  
HETATM   29  H8  UNL     1       5.471  -2.290   0.669  1.00  0.00           H  
HETATM   30  H9  UNL     1       7.988   0.075  -0.518  1.00  0.00           H  
HETATM   31  H10 UNL     1       6.160   1.530  -1.088  1.00  0.00           H  
HETATM   32  H11 UNL     1       3.707   1.934  -1.155  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.467   1.679  -0.842  1.00  0.00           H  
HETATM   34  H13 UNL     1      -2.831   4.137  -1.708  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.384   3.500  -0.762  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.766   2.888  -2.426  1.00  0.00           H  
HETATM   37  H16 UNL     1      -4.692   0.642   2.005  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.320   1.993   1.015  1.00  0.00           H  
HETATM   39  H18 UNL     1      -6.323   0.489   1.286  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5   25
CONECT    5    6   15   15
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9    9   14
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   13
CONECT   12   30
CONECT   13   14   14   31
CONECT   14   32
CONECT   15   16   33
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   34   35   36
CONECT   19   20
CONECT   20   21
CONECT   21   37   38   39
END

HMDB0041671
     RDKit          3D
4'-Hydroxy-3,4,5-trimethoxystilbene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -3.1778   -3.2946    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283   -2.0825    1.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -1.0926    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -1.2754    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -0.3000    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.5522    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    0.3194   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.0286   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.1362    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998   -1.3435    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -0.3704   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210   -0.6074   -0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    0.8056   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    0.9997   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.8752   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    1.0515   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    2.2058   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    3.2579   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    0.0775    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6836    0.2757   -0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010    0.8826    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -3.2144    2.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489   -4.0596    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9845   -3.7157    2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -2.1978    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092   -1.4789    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    1.2828   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0998   -1.9173    0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -2.2897    0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9884    0.0746   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597    1.5301   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.9340   -1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    1.6791   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    4.1370   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    3.4998   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7662    2.8881   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6923    0.6421    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201    1.9926    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225    0.4885    1.2861 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
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  5 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19  3  1  0
 14  8  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈O₄

Average Molecular Weight

286.3224

Monoisotopic Molecular Weight

286.120509064

IUPAC Name

4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

Traditional Name

4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C17H18O4/c1-19-15-10-13(11-16(20-2)17(15)21-3)5-4-12-6-8-14(18)9-7-12/h4-11,18H,1-3H3/b5-4+

InChI Key

PGNACKMMQGBVTN-SNAWJCMRSA-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
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Ether
Organooxygen compound
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

Membrane (HMDB: HMDB0041671)
Cell membrane (HMDB: HMDB0041671)

Source

Exogenous

Exogenous (HMDB: HMDB0041671)

Food

Food (HMDB: HMDB0041671)

Endogenous

Plant

Plant (HMDB: HMDB0041671)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041671)

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	0.0078 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.54	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	82.88 m³·mol⁻¹	ChemAxon
Polarizability	31.65 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
DarkChem	[M+H]+	170.699	31661259
DarkChem	[M-H]-	171.139	31661259
DeepCCS	[M+H]+	168.076	30932474
DeepCCS	[M-H]-	165.718	30932474
DeepCCS	[M-2H]-	198.604	30932474
DeepCCS	[M+Na]+	174.169	30932474
AllCCS	[M+H]+	167.5	32859911
AllCCS	[M+H-H2O]+	163.8	32859911
AllCCS	[M+NH4]+	171.0	32859911
AllCCS	[M+Na]+	172.0	32859911
AllCCS	[M-H]-	170.7	32859911
AllCCS	[M+Na-2H]-	170.5	32859911
AllCCS	[M+HCOO]-	170.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxy-3,4,5-trimethoxystilbene	COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1OC	4200.3	Standard polar	33892256
4'-Hydroxy-3,4,5-trimethoxystilbene	COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1OC	2558.5	Standard non polar	33892256
4'-Hydroxy-3,4,5-trimethoxystilbene	COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(OC)=C1OC	2754.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Hydroxy-3,4,5-trimethoxystilbene,1TMS,isomer #1	COC1=CC(/C=C/C2=CC=C(O[Si](C)(C)C)C=C2)=CC(OC)=C1OC	2683.3	Semi standard non polar	33892256
4'-Hydroxy-3,4,5-trimethoxystilbene,1TBDMS,isomer #1	COC1=CC(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=CC(OC)=C1OC	2977.4	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'-Hydroxy-3,4,5-trimethoxystilbene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abi-0290000000-5845f436bb917ee81236	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene GC-MS (1 TMS) - 70eV, Positive	splash10-0006-3149000000-5eff764b994b74753c34	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 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'-Hydroxy-3,4,5-trimethoxystilbene 10V, Positive-QTOF	splash10-000i-0290000000-3b7b1c148ba2b32e958b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 20V, Positive-QTOF	splash10-0a4r-0960000000-6b01f8cd1a0c2f932284	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 40V, Positive-QTOF	splash10-0a6r-4910000000-98358b9102c360b4182f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 10V, Negative-QTOF	splash10-000i-0090000000-7093855e2001c61ddaeb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 20V, Negative-QTOF	splash10-000i-0090000000-d5326c8b6acc6775a013	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 40V, Negative-QTOF	splash10-08fs-1690000000-a7b8aed8005fcee976ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 10V, Negative-QTOF	splash10-000i-0090000000-c59baab3803f14be8c48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 20V, Negative-QTOF	splash10-0udr-0090000000-92773f3b1cc04c42f928	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 40V, Negative-QTOF	splash10-0a4m-2930000000-4e70ba73771236f424c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 10V, Positive-QTOF	splash10-000i-0090000000-375e245c86beb5dab49d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 20V, Positive-QTOF	splash10-000i-0290000000-1b546b6471af88eaab15	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Hydroxy-3,4,5-trimethoxystilbene 40V, Positive-QTOF	splash10-00kg-0940000000-fa55852ac5641199fa47	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB029831

KNApSAcK ID

Not Available

Chemspider ID

4533276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5386531

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

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 4'-Hydroxy-3,4,5-trimethoxystilbene (HMDB0041671)

MOL for HMDB0041671 (4'-Hydroxy-3,4,5-trimethoxystilbene)

3D MOL for HMDB0041671 (4'-Hydroxy-3,4,5-trimethoxystilbene)

3D SDF for HMDB0041671 (4'-Hydroxy-3,4,5-trimethoxystilbene)

3D-SDF for HMDB0041671 (4'-Hydroxy-3,4,5-trimethoxystilbene)

PDB for HMDB0041671 (4'-Hydroxy-3,4,5-trimethoxystilbene)

3D PDB for HMDB0041671 (4'-Hydroxy-3,4,5-trimethoxystilbene)

SMILES for HMDB0041671 (4'-Hydroxy-3,4,5-trimethoxystilbene)

INCHI for HMDB0041671 (4'-Hydroxy-3,4,5-trimethoxystilbene)

Structure for HMDB0041671 (4'-Hydroxy-3,4,5-trimethoxystilbene)

3D Structure for HMDB0041671 (4'-Hydroxy-3,4,5-trimethoxystilbene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra