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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:28:24 UTC

Update Date

2022-03-07 02:54:31 UTC

HMDB ID

HMDB0035478

Secondary Accession Numbers

HMDB35478

Metabolite Identification

Common Name

2',3,4',5-Tetrahydroxy-4-prenylstilbene

Description

2',3,4',5-Tetrahydroxy-4-prenylstilbene 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. 2',3,4',5-Tetrahydroxy-4-prenylstilbene has been detected, but not quantified in, fruits. This could make 2',3,4',5-tetrahydroxy-4-prenylstilbene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2',3,4',5-Tetrahydroxy-4-prenylstilbene.

Structure

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

HMDB0035478
     RDKit          3D
2',3,4',5-Tetrahydroxy-4-prenylstilbene
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.0979    0.0098    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849    0.1122    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688    1.1093   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594   -0.6571    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -0.5379   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.2548   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -1.2970   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -2.5688   -0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -1.0962   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    0.1323   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    0.4574   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.4183   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.0910    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    1.1517   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.4153   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    0.3699    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3205    0.6462    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809   -0.8830    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -1.1178    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -2.4091    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.2044   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.9824   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    2.0318   -1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    0.2230    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9505    0.7122    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0778    1.8718   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0008   -1.4079    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -1.4391   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    0.2879   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -3.3329    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.9078   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.4617   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -1.4345    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    1.9605   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471    2.3961   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9335    0.5350   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490   -1.7001    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -2.8009    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    2.1947   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    2.9523   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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M  END


  Mrv0541 05061308292D          

 23 24  0  0  0  0            999 V2000
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   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
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    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
    0.0000   -7.4250    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   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
   -2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
 12  1  1  0  0  0  0
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 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035478

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=C(O)C=C(\C=C\C2=C(O)C=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3/b5-4+

> <INCHI_KEY>
FEHGVKWVMWWVQZ-SNAWJCMRSA-N

> <FORMULA>
C19H20O4

> <MOLECULAR_WEIGHT>
312.3597

> <EXACT_MASS>
312.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.05790853473809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
4.827392564

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.327753193766664

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.741028231749523

> <JCHEM_PKA_STRONGEST_BASIC>
-5.644739742845613

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
93.67919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-prenyloxyresveratrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035478
     RDKit          3D
2',3,4',5-Tetrahydroxy-4-prenylstilbene
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.0979    0.0098    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849    0.1122    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688    1.1093   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594   -0.6571    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -0.5379   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.2548   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -1.2970   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -2.5688   -0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -1.0962   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    0.1323   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    0.4574   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.4183   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.0910    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    1.1517   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.4153   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    0.3699    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3205    0.6462    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809   -0.8830    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -1.1178    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -2.4091    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.2044   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.9824   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    2.0318   -1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    0.2230    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9505    0.7122    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -1.0178    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    0.5856   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    1.8718   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281    1.5687   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -1.4079    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -1.4391   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    0.2879   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -3.3329    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.9078   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.4617   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -1.4345    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    1.9605   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471    2.3961   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9335    0.5350   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490   -1.7001    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -2.8009    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    2.1947   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    2.9523   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
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 10 21  1  0
 21 22  2  0
 22 23  1  0
 22  6  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
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  4 30  1  0
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  5 32  1  0
  8 33  1  0
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 11 35  1  0
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 14 37  1  0
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 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001 -14.630   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3    8   12                                                       
CONECT    4    5   13                                                       
CONECT    5    4   14                                                       
CONECT    6    7   14                                                       
CONECT    7    6   15                                                       
CONECT    8    3   16                                                       
CONECT    9   13   18                                                       
CONECT   10   13   19                                                       
CONECT   11   15   17                                                       
CONECT   12    1    2    3                                                  
CONECT   13    4    9   10                                                  
CONECT   14    5    6   17                                                  
CONECT   15    7   11   20                                                  
CONECT   16    8   18   19                                                  
CONECT   17   11   14   21                                                  
CONECT   18    9   16   22                                                  
CONECT   19   10   16   23                                                  
CONECT   20   15                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0035478
HETATM    1  C1  UNL     1      -6.098   0.010   1.858  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.385   0.112   0.547  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.869   1.109  -0.431  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.359  -0.657   0.246  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.676  -0.538  -1.045  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.232  -0.255  -0.879  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.415  -1.297  -0.486  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.902  -2.569  -0.240  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.040  -1.096  -0.322  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.480   0.132  -0.552  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.901   0.457  -0.425  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.822  -0.418  -0.080  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.244  -0.091   0.046  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.777   1.152  -0.182  1.00  0.00           C  
HETATM   15  C14 UNL     1       6.132   1.415  -0.056  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.961   0.370   0.315  1.00  0.00           C  
HETATM   17  O2  UNL     1       8.320   0.646   0.438  1.00  0.00           O  
HETATM   18  C16 UNL     1       6.481  -0.883   0.552  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.103  -1.118   0.416  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.703  -2.409   0.674  1.00  0.00           O  
HETATM   21  C18 UNL     1      -0.339   1.204  -0.952  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.687   0.982  -1.107  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.531   2.032  -1.506  1.00  0.00           O  
HETATM   24  H1  UNL     1      -5.394   0.223   2.668  1.00  0.00           H  
HETATM   25  H2  UNL     1      -6.950   0.712   1.911  1.00  0.00           H  
HETATM   26  H3  UNL     1      -6.554  -1.018   1.955  1.00  0.00           H  
HETATM   27  H4  UNL     1      -6.138   0.586  -1.393  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.078   1.872  -0.568  1.00  0.00           H  
HETATM   29  H6  UNL     1      -6.828   1.569  -0.103  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.001  -1.408   0.972  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.779  -1.439  -1.685  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.152   0.288  -1.633  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.307  -3.333   0.048  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.594  -1.908  -0.016  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.266   1.462  -0.614  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.467  -1.434   0.113  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.141   1.961  -0.467  1.00  0.00           H  
HETATM   38  H15 UNL     1       6.547   2.396  -0.236  1.00  0.00           H  
HETATM   39  H16 UNL     1       8.933   0.535  -0.385  1.00  0.00           H  
HETATM   40  H17 UNL     1       7.149  -1.700   0.845  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.791  -2.801   0.643  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.085   2.195  -1.136  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.183   2.952  -1.685  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4    4
CONECT    3   27   28   29
CONECT    4    5   30
CONECT    5    6   31   32
CONECT    6    7    7   22
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   10   34
CONECT   10   11   21
CONECT   11   12   12   35
CONECT   12   13   36
CONECT   13   14   14   19
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   18
CONECT   17   39
CONECT   18   19   19   40
CONECT   19   20
CONECT   20   41
CONECT   21   22   22   42
CONECT   22   23
CONECT   23   43
END

HMDB0035478
     RDKit          3D
2',3,4',5-Tetrahydroxy-4-prenylstilbene
 43 44  0  0  0  0  0  0  0  0999 V2000
   -6.0979    0.0098    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849    0.1122    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8688    1.1093   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594   -0.6571    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -0.5379   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2323   -0.2548   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -1.2970   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -2.5688   -0.2398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -1.0962   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799    0.1323   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    0.4574   -0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.4183   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441   -0.0910    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    1.1517   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    1.4153   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607    0.3699    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3205    0.6462    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809   -0.8830    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -1.1178    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032   -2.4091    0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.2044   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868    0.9824   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    2.0318   -1.5062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935    0.2230    2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9505    0.7122    1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544   -1.0178    1.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1381    0.5856   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778    1.8718   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281    1.5687   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -1.4079    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -1.4391   -1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520    0.2879   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -3.3329    0.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.9078   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.4617   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670   -1.4345    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    1.9605   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471    2.3961   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9335    0.5350   -0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490   -1.7001    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -2.8009    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    2.1947   -1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    2.9523   -1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 22  6  1  0
 19 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  8 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 18 40  1  0
 20 41  1  0
 21 42  1  0
 23 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₄

Average Molecular Weight

312.3597

Monoisotopic Molecular Weight

312.136159128

IUPAC Name

5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

Traditional Name

4'-prenyloxyresveratrol

CAS Registry Number

69065-16-3

SMILES

CC(C)=CCC1=C(O)C=C(\C=C\C2=C(O)C=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C19H20O4/c1-12(2)3-8-16-18(22)9-13(10-19(16)23)4-5-14-6-7-15(20)11-17(14)21/h3-7,9-11,20-23H,8H2,1-2H3/b5-4+

InChI Key

FEHGVKWVMWWVQZ-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
Styrene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

stilbenoid (CHEBI:1736 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035478)
Cell membrane (HMDB: HMDB0035478)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035478)

Source

Exogenous

Exogenous (HMDB: HMDB0035478)

Food

Food (HMDB: HMDB0035478)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0035478)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035478)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	196 - 197 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.31 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.48	ALOGPS
logP	4.83	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.74	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.68 m³·mol⁻¹	ChemAxon
Polarizability	35.06 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]+	173.753	30932474
DeepCCS	[M-H]-	171.395	30932474
DeepCCS	[M-2H]-	205.292	30932474
DeepCCS	[M+Na]+	180.519	30932474
AllCCS	[M+H]+	177.1	32859911
AllCCS	[M+H-H2O]+	173.6	32859911
AllCCS	[M+NH4]+	180.4	32859911
AllCCS	[M+Na]+	181.3	32859911
AllCCS	[M-H]-	175.2	32859911
AllCCS	[M+Na-2H]-	175.0	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.18 minutes	32390414
Predicted by Siyang on May 30, 2022	12.5091 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.75 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2237.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	257.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	167.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	145.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	229.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	718.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	516.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	92.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1125.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	522.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1220.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	392.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	393.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	267.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	193.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',3,4',5-Tetrahydroxy-4-prenylstilbene	CC(C)=CCC1=C(O)C=C(\C=C\C2=C(O)C=C(O)C=C2)C=C1O	4876.7	Standard polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene	CC(C)=CCC1=C(O)C=C(\C=C\C2=C(O)C=C(O)C=C2)C=C1O	3030.3	Standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene	CC(C)=CCC1=C(O)C=C(\C=C\C2=C(O)C=C(O)C=C2)C=C1O	3303.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',3,4',5-Tetrahydroxy-4-prenylstilbene,1TMS,isomer #1	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O)C=C2O)C=C1O[Si](C)(C)C	3161.4	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,1TMS,isomer #2	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C)C=C1O	3181.5	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,1TMS,isomer #3	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O)C=C1O	3200.7	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,2TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC=C(O)C=C2O)C=C1O[Si](C)(C)C	3057.8	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,2TMS,isomer #2	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C	3030.7	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,2TMS,isomer #3	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3073.6	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,2TMS,isomer #4	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O	3097.7	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,3TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O)C=C1O[Si](C)(C)C	2958.2	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,3TMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3005.7	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,3TMS,isomer #3	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3005.2	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,4TMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C)C=C(/C=C/C2=CC=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	3018.2	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,1TBDMS,isomer #1	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	3467.7	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,1TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	3474.0	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,1TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O	3483.9	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,2TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C/C2=CC=C(O)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	3616.3	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,2TBDMS,isomer #2	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	3592.7	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,2TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3616.0	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,2TBDMS,isomer #4	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1O	3643.6	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,3TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O)C=C1O[Si](C)(C)C(C)(C)C	3734.3	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,3TBDMS,isomer #2	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C/C2=CC=C(O)C=C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3757.8	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,3TBDMS,isomer #3	CC(C)=CCC1=C(O)C=C(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3742.5	Semi standard non polar	33892256
2',3,4',5-Tetrahydroxy-4-prenylstilbene,4TBDMS,isomer #1	CC(C)=CCC1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3927.8	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 - 2',3,4',5-Tetrahydroxy-4-prenylstilbene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4m-4291000000-50d5bc47bece04a6ccb8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene GC-MS (4 TMS) - 70eV, Positive	splash10-000i-1000090000-bf93c69121dee09a9842	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 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 - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 10V, Positive-QTOF	splash10-03di-0349000000-8aad714b540a1539ebd1	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 20V, Positive-QTOF	splash10-07br-2962000000-1319adfe67d7e7faac36	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 40V, Positive-QTOF	splash10-00kr-5930000000-45d9d6b347dde4d9a223	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 10V, Negative-QTOF	splash10-03di-0009000000-a52322a8947e12bf0717	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 20V, Negative-QTOF	splash10-03di-0159000000-218850a45bfbcd977b8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 40V, Negative-QTOF	splash10-052f-3690000000-c8700674d0033b61234f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 10V, Positive-QTOF	splash10-0a4i-0091000000-e72a5e3e46e432a9a964	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 20V, Positive-QTOF	splash10-0550-0391000000-4f5096009dd231e1ee37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 40V, Positive-QTOF	splash10-004r-0490000000-f29425a79b6e89ada58c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 10V, Negative-QTOF	splash10-03di-0009000000-1436f13e3f3f2b9feffe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 20V, Negative-QTOF	splash10-03dl-0489000000-f7ffdeafa768c37dacfc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3,4',5-Tetrahydroxy-4-prenylstilbene 40V, Negative-QTOF	splash10-05oc-2890000000-43a62cbea3a4429994dc	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281724

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1850061

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2',3,4',5-Tetrahydroxy-4-prenylstilbene (HMDB0035478)

MOL for HMDB0035478 (2',3,4',5-Tetrahydroxy-4-prenylstilbene)

3D MOL for HMDB0035478 (2',3,4',5-Tetrahydroxy-4-prenylstilbene)

3D SDF for HMDB0035478 (2',3,4',5-Tetrahydroxy-4-prenylstilbene)

3D-SDF for HMDB0035478 (2',3,4',5-Tetrahydroxy-4-prenylstilbene)

PDB for HMDB0035478 (2',3,4',5-Tetrahydroxy-4-prenylstilbene)

3D PDB for HMDB0035478 (2',3,4',5-Tetrahydroxy-4-prenylstilbene)

SMILES for HMDB0035478 (2',3,4',5-Tetrahydroxy-4-prenylstilbene)

INCHI for HMDB0035478 (2',3,4',5-Tetrahydroxy-4-prenylstilbene)

Structure for HMDB0035478 (2',3,4',5-Tetrahydroxy-4-prenylstilbene)

3D Structure for HMDB0035478 (2',3,4',5-Tetrahydroxy-4-prenylstilbene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra