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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:42:20 UTC

Update Date

2021-09-26 22:52:22 UTC

HMDB ID

HMDB0244555

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4,5,4'-Tetramethoxystilbene

Description

3,4,5,4'-Tetramethoxystilbene, also known as DMU-212, 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 a significant number of articles have been published on 3,4,5,4'-Tetramethoxystilbene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4,5,4'-tetramethoxystilbene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4,5,4'-Tetramethoxystilbene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0244555
     RDKit          3D
3,4,5,4'-Tetramethoxystilbene
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.3894   -1.4791   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699   -0.2401   -0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -0.0923   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797    1.1600    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    1.3447    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.3032    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.5262    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.3730   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.1401    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -1.1791   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.9802   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -2.0589   -0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604   -3.3294   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    0.2798    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    0.4623    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647    0.8230   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    1.3303    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    2.5879    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    3.6463    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    1.0844    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -0.9315   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -1.1350   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934   -1.5846   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -2.3027    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510   -1.4185   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    2.0034    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    2.3337    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.5392    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.3950   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -2.1714   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -4.0276   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -3.2135   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -3.7464    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    0.7621   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9058    0.1181   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390    1.8653   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    3.3269    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    3.7026   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    4.5989    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.9424    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -1.8041   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -2.1380   -0.5026 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  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 20  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
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

  Mrv1652309102123422D          

 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
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    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
    2.8579   -9.0750    0.0000 C   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
    3.5724   -8.6625    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  4  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244555

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O4/c1-19-15-9-7-13(8-10-15)5-6-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3

> <INCHI_KEY>
GGFQQRXTLIJXNY-UHFFFAOYSA-N

> <FORMULA>
C18H20O4

> <MOLECULAR_WEIGHT>
300.354

> <EXACT_MASS>
300.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.76079789627238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-trimethoxy-5-[2-(4-methoxyphenyl)ethenyl]benzene

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.6824017886666667

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.29398163686358

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
87.3656

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trimethoxy-5-[2-(4-methoxyphenyl)ethenyl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244555
     RDKit          3D
3,4,5,4'-Tetramethoxystilbene
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.3894   -1.4791   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699   -0.2401   -0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -0.0923   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797    1.1600    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    1.3447    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.3032    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.5262    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.3730   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.1401    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -1.1791   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.9802   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -2.0589   -0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604   -3.3294   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    0.2798    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    0.4623    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647    0.8230   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    1.3303    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    2.5879    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    3.6463    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    1.0844    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -0.9315   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -1.1350   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934   -1.5846   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -2.3027    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510   -1.4185   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    2.0034    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    2.3337    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.5392    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.3950   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -2.1714   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -4.0276   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -3.2135   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -3.7464    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    0.7621   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9058    0.1181   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390    1.8653   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    3.3269    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    3.7026   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    4.5989    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.9424    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -1.8041   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -2.1380   -0.5026 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  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 20  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
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         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       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+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                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20                                                       
CONECT   20   19                                                            
CONECT   21   13   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0244555
HETATM    1  C1  UNL     1       7.389  -1.479  -0.389  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.770  -0.240  -0.100  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.408  -0.092  -0.048  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.880   1.160   0.243  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.518   1.345   0.304  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.638   0.303   0.081  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.208   0.526   0.151  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.277  -0.373  -0.038  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.155  -0.140   0.034  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.057  -1.179  -0.187  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.420  -0.980  -0.123  1.00  0.00           C  
HETATM   12  O2  UNL     1      -4.286  -2.059  -0.354  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.760  -3.329  -0.649  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.902   0.280   0.168  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.286   0.462   0.229  1.00  0.00           O  
HETATM   16  C13 UNL     1      -6.065   0.823  -0.890  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.045   1.330   0.393  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.562   2.588   0.684  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.638   3.646   0.910  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.685   1.084   0.318  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.167  -0.932  -0.205  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.536  -1.135  -0.271  1.00  0.00           C  
HETATM   23  H1  UNL     1       7.393  -1.585  -1.508  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.868  -2.303   0.108  1.00  0.00           H  
HETATM   25  H3  UNL     1       8.451  -1.418  -0.075  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.530   2.003   0.424  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.142   2.334   0.532  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.876   1.539   0.385  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.609  -1.395  -0.274  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.666  -2.171  -0.417  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.524  -4.028  -0.997  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.037  -3.214  -1.509  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.153  -3.746   0.196  1.00  0.00           H  
HETATM   34  H12 UNL     1      -5.410   0.762  -1.795  1.00  0.00           H  
HETATM   35  H13 UNL     1      -6.906   0.118  -1.071  1.00  0.00           H  
HETATM   36  H14 UNL     1      -6.439   1.865  -0.823  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.941   3.327   1.722  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.015   3.703  -0.013  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.127   4.599   1.106  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.063   1.942   0.503  1.00  0.00           H  
HETATM   41  H19 UNL     1       2.553  -1.804  -0.394  1.00  0.00           H  
HETATM   42  H20 UNL     1       4.926  -2.138  -0.503  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   21
CONECT    7    8    8   28
CONECT    8    9   29
CONECT    9   10   10   20
CONECT   10   11   30
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   31   32   33
CONECT   14   15   17
CONECT   15   16
CONECT   16   34   35   36
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   37   38   39
CONECT   20   40
CONECT   21   22   22   41
CONECT   22   42
END

HMDB0244555
     RDKit          3D
3,4,5,4'-Tetramethoxystilbene
 42 43  0  0  0  0  0  0  0  0999 V2000
    7.3894   -1.4791   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7699   -0.2401   -0.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   -0.0923   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797    1.1600    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    1.3447    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.3032    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.5262    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.3730   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -0.1401    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -1.1791   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.9802   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857   -2.0589   -0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604   -3.3294   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022    0.2798    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2859    0.4623    0.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647    0.8230   -0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448    1.3303    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    2.5879    0.6841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    3.6463    0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853    1.0844    0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -0.9315   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -1.1350   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934   -1.5846   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -2.3027    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510   -1.4185   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300    2.0034    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    2.3337    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.5392    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.3950   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6660   -2.1714   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5241   -4.0276   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373   -3.2135   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -3.7464    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    0.7621   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9058    0.1181   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4390    1.8653   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    3.3269    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146    3.7026   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268    4.5989    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    1.9424    0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -1.8041   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9261   -2.1380   -0.5026 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  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
  6 21  1  0
 21 22  2  0
 22  3  1  0
 20  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
 13 31  1  0
 13 32  1  0
 13 33  1  0
 16 34  1  0
 16 35  1  0
 16 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,5,4 ??-tetramethoxy-trans-stilbene	HMDB
DMU-212	HMDB
trans-3,4,5,4'-Tetramethoxystilbene	HMDB

Chemical Formula

C₁₈H₂₀O₄

Average Molecular Weight

300.354

Monoisotopic Molecular Weight

300.136159124

IUPAC Name

1,2,3-trimethoxy-5-[2-(4-methoxyphenyl)ethenyl]benzene

Traditional Name

1,2,3-trimethoxy-5-[2-(4-methoxyphenyl)ethenyl]benzene

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1

InChI Identifier

InChI=1S/C18H20O4/c1-19-15-9-7-13(8-10-15)5-6-14-11-16(20-2)18(22-4)17(12-14)21-3/h5-12H,1-4H3

InChI Key

GGFQQRXTLIJXNY-UHFFFAOYSA-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
Methoxybenzene
Styrene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0244555)

Process

Not Available

Role

Not Available

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
logP	4.21	ALOGPS
logP	3.68	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	36.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.37 m³·mol⁻¹	ChemAxon
Polarizability	33.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	173.759	30932474
DeepCCS	[M-H]-	171.401	30932474
DeepCCS	[M-2H]-	204.287	30932474
DeepCCS	[M+Na]+	179.852	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4,5,4'-Tetramethoxystilbene	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1	3812.5	Standard polar	33892256
3,4,5,4'-Tetramethoxystilbene	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1	2594.6	Standard non polar	33892256
3,4,5,4'-Tetramethoxystilbene	COC1=CC=C(C=CC2=CC(OC)=C(OC)C(OC)=C2)C=C1	2618.1	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 - 3,4,5,4'-Tetramethoxystilbene GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0291000000-980f4b09222ee16ffb47	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 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 - 3,4,5,4'-Tetramethoxystilbene 10V, Positive-QTOF	splash10-0udi-0009000000-477506183272bc0651f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,4'-Tetramethoxystilbene 20V, Positive-QTOF	splash10-0udi-0239000000-de071de97973730c0179	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,4'-Tetramethoxystilbene 40V, Positive-QTOF	splash10-0a4i-1690000000-9f907e6d16b93d532af2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,4'-Tetramethoxystilbene 10V, Negative-QTOF	splash10-0002-0090000000-54eeb42004ae94aea1fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,4'-Tetramethoxystilbene 20V, Negative-QTOF	splash10-014r-0090000000-4626d0dcaaf1b1f571ce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4,5,4'-Tetramethoxystilbene 40V, Negative-QTOF	splash10-0a4i-4980000000-bdc8c18971d90510404b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

111980

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125922

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3,4,5,4'-Tetramethoxystilbene (HMDB0244555)

MOL for HMDB0244555 (3,4,5,4'-Tetramethoxystilbene)

3D MOL for HMDB0244555 (3,4,5,4'-Tetramethoxystilbene)

3D SDF for HMDB0244555 (3,4,5,4'-Tetramethoxystilbene)

3D-SDF for HMDB0244555 (3,4,5,4'-Tetramethoxystilbene)

PDB for HMDB0244555 (3,4,5,4'-Tetramethoxystilbene)

3D PDB for HMDB0244555 (3,4,5,4'-Tetramethoxystilbene)

SMILES for HMDB0244555 (3,4,5,4'-Tetramethoxystilbene)

INCHI for HMDB0244555 (3,4,5,4'-Tetramethoxystilbene)

Structure for HMDB0244555 (3,4,5,4'-Tetramethoxystilbene)

3D Structure for HMDB0244555 (3,4,5,4'-Tetramethoxystilbene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra