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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:52 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030600

Secondary Accession Numbers

HMDB30600

Metabolite Identification

Common Name

4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene

Description

4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 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. 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene has been detected, but not quantified in, nuts. This could make 4-(3-methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene.

Structure

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

HMDB0030600
     RDKit          3D
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.4802    1.8133   -1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    1.3363   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    0.6380    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    0.3304   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.5724    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -0.2886    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    0.1669    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    1.3991    1.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -0.5781    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -1.7926    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -2.6241    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -2.2784   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494   -0.9604   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4664    2.2783   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6341    2.8402    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061310392D          

 23 24  0  0  0  0            999 V2000
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    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030600

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)\C=C\C1=C(O)C=C(\C=C/C2=CC(O)=C(O)C=C2)C=C1O

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

> <INCHI_KEY>
YOWZUITYQFPEGQ-SBYNAHCQSA-N

> <FORMULA>
C19H20O4

> <MOLECULAR_WEIGHT>
312.3597

> <EXACT_MASS>
312.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.98376563405424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.953750388666666

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.459455736545047

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.874139040546831

> <JCHEM_PKA_STRONGEST_BASIC>
-5.74572017815212

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
93.94579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030600
     RDKit          3D
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.4802    1.8133   -1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    1.3363   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    0.6380    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    0.3304   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.5724    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -0.2886    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    0.1669    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    1.3991    1.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -0.5781    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -1.7926    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -2.6241    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -2.2784   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494   -0.9604   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.1584   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    1.3819   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    1.5132    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597    2.7401    0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    0.3772    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512    0.4886    1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -0.8105    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -2.2343   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.5020   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -2.0255   -1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765    1.9678   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5746   -1.6894    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -3.2061   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -2.9185   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
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 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      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3    7   12                                                       
CONECT    4    5   13                                                       
CONECT    5    4   14                                                       
CONECT    6    8   13                                                       
CONECT    7    3   15                                                       
CONECT    8    6   16                                                       
CONECT    9   13   19                                                       
CONECT   10   14   17                                                       
CONECT   11   14   18                                                       
CONECT   12    1    2    3                                                  
CONECT   13    4    6    9                                                  
CONECT   14    5   10   11                                                  
CONECT   15    7   17   18                                                  
CONECT   16    8   19   20                                                  
CONECT   17   10   15   21                                                  
CONECT   18   11   15   22                                                  
CONECT   19    9   16   23                                                  
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0030600
HETATM    1  C1  UNL     1       5.480   1.813  -1.631  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.991   1.336  -0.302  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.122   0.638   0.410  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.888   0.330  -0.440  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.719   0.572   0.106  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.553  -0.289   0.067  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.405   0.167   0.718  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.441   1.399   1.358  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.770  -0.578   0.744  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.890  -1.793   0.141  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.067  -2.624   0.005  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.292  -2.278  -0.091  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.849  -0.960  -0.121  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.283   0.158  -0.636  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.926   1.382  -0.491  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.132   1.513   0.160  1.00  0.00           C  
HETATM   17  O2  UNL     1      -5.760   2.740   0.296  1.00  0.00           O  
HETATM   18  C16 UNL     1      -5.725   0.377   0.690  1.00  0.00           C  
HETATM   19  O3  UNL     1      -6.951   0.489   1.355  1.00  0.00           O  
HETATM   20  C17 UNL     1      -5.075  -0.810   0.535  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.276  -2.234  -0.508  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.444  -1.502  -0.536  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.536  -2.025  -1.202  1.00  0.00           O  
HETATM   24  H1  UNL     1       6.576   1.968  -1.560  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.310   1.097  -2.461  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.048   2.815  -1.851  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.649   2.208   0.284  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.674  -0.072   1.136  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.755   1.369   0.961  1.00  0.00           H  
HETATM   30  H7  UNL     1       6.751   0.089  -0.313  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.052  -0.584  -0.982  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.661   1.548   0.643  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.373   1.750   1.835  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.607  -0.191   1.317  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.901  -3.749  -0.020  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.009  -3.161  -0.164  1.00  0.00           H  
HETATM   37  H14 UNL     1      -2.359   0.158  -1.210  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.466   2.278  -0.905  1.00  0.00           H  
HETATM   39  H16 UNL     1      -6.634   2.840   0.767  1.00  0.00           H  
HETATM   40  H17 UNL     1      -7.337  -0.372   1.720  1.00  0.00           H  
HETATM   41  H18 UNL     1      -5.575  -1.689   0.968  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.199  -3.206  -0.993  1.00  0.00           H  
HETATM   43  H20 UNL     1       2.451  -2.919  -1.644  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4   27
CONECT    3   28   29   30
CONECT    4    5    5   31
CONECT    5    6   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   20
CONECT   14   15   37
CONECT   15   16   16   38
CONECT   16   17   18
CONECT   17   39
CONECT   18   19   20   20
CONECT   19   40
CONECT   20   41
CONECT   21   22   22   42
CONECT   22   23
CONECT   23   43
END

HMDB0030600
     RDKit          3D
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene
 43 44  0  0  0  0  0  0  0  0999 V2000
    5.4802    1.8133   -1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    1.3363   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    0.6380    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    0.3304   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    0.5724    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -0.2886    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    0.1669    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    1.3991    1.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7701   -0.5781    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904   -1.7926    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -2.6241    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -2.2784   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494   -0.9604   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    0.1584   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9261    1.3819   -0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    1.5132    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597    2.7401    0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247    0.3772    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9512    0.4886    1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -0.8105    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -2.2343   -0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -1.5020   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363   -2.0255   -1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765    1.9678   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3098    1.0975   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    2.8152   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    2.2077    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -0.0719    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549    1.3691    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506    0.0893   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521   -0.5843   -0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    1.5476    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    1.7502    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073   -0.1907    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -3.7487   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091   -3.1611   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    0.1582   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664    2.2783   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6341    2.8402    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3368   -0.3719    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746   -1.6894    0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -3.2061   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -2.9185   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  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  1  0
 18 20  2  0
 10 21  1  0
 21 22  2  0
 22 23  1  0
 22  6  1  0
 20 13  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 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
 19 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-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]-2-[(1E)-3-methylbut-1-en-1-yl]benzene-1,3-diol

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)\C=C\C1=C(O)C=C(\C=C/C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

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

InChI Key

YOWZUITYQFPEGQ-SBYNAHCQSA-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
Catechol
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

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0030600)

Food

Fruit

Fruits (FooDB: FOOD00871)

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
Water Solubility	0.016 g/L	ALOGPS
logP	3.73	ALOGPS
logP	4.95	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.87	ChemAxon
pKa (Strongest Basic)	-5.7	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	93.95 m³·mol⁻¹	ChemAxon
Polarizability	33.98 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]+	182.9	30932474
DeepCCS	[M-H]-	180.526	30932474
DeepCCS	[M-2H]-	214.834	30932474
DeepCCS	[M+Na]+	190.638	30932474
AllCCS	[M+H]+	177.3	32859911
AllCCS	[M+H-H2O]+	173.8	32859911
AllCCS	[M+NH4]+	180.6	32859911
AllCCS	[M+Na]+	181.5	32859911
AllCCS	[M-H]-	176.2	32859911
AllCCS	[M+Na-2H]-	176.1	32859911
AllCCS	[M+HCOO]-	176.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene	CC(C)\C=C\C1=C(O)C=C(\C=C/C2=CC(O)=C(O)C=C2)C=C1O	5080.0	Standard polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene	CC(C)\C=C\C1=C(O)C=C(\C=C/C2=CC(O)=C(O)C=C2)C=C1O	3004.7	Standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene	CC(C)\C=C\C1=C(O)C=C(\C=C/C2=CC(O)=C(O)C=C2)C=C1O	3372.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TMS,isomer #1	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	3136.9	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TMS,isomer #2	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	3084.7	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TMS,isomer #3	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	3090.6	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TMS,isomer #1	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C(/C=C\C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	3025.1	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TMS,isomer #2	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	3007.9	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TMS,isomer #3	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3014.6	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TMS,isomer #4	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	3052.5	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TMS,isomer #1	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C	3018.2	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TMS,isomer #2	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3027.5	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TMS,isomer #3	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3016.1	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,4TMS,isomer #1	CC(C)/C=C/C1=C(O[Si](C)(C)C)C=C(/C=C\C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3057.9	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TBDMS,isomer #1	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	3438.6	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TBDMS,isomer #2	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	3390.2	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,1TBDMS,isomer #3	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	3392.2	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TBDMS,isomer #1	CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C\C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	3603.6	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TBDMS,isomer #2	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	3586.9	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TBDMS,isomer #3	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	3588.3	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,2TBDMS,isomer #4	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	3583.9	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TBDMS,isomer #1	CC(C)/C=C/C1=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(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	3816.8	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TBDMS,isomer #2	CC(C)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C=C(/C=C\C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	3804.8	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,3TBDMS,isomer #3	CC(C)/C=C/C1=C(O)C=C(/C=C\C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	3779.8	Semi standard non polar	33892256
4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene,4TBDMS,isomer #1	CC(C)/C=C/C1=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(O[Si](C)(C)C(C)(C)C)=C2)C=C1O[Si](C)(C)C(C)(C)C	4002.5	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-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mn-2291000000-b191b8e0af1ceedda8b7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene GC-MS (4 TMS) - 70eV, Positive	splash10-000i-1000090000-3c6f7edc380cd6ba5b4d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 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-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 10V, Positive-QTOF	splash10-03di-1449000000-8ac6b7b4a6bd64e42d0b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 20V, Positive-QTOF	splash10-0bti-4962000000-1b9cfddf71e22bdc9c7a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 40V, Positive-QTOF	splash10-0pvr-6920000000-c56ac25d6015013c571f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 10V, Negative-QTOF	splash10-03di-0009000000-4f3472ad306ea236786a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 20V, Negative-QTOF	splash10-03di-0049000000-d423bf6c780f172264fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 40V, Negative-QTOF	splash10-0596-2390000000-deda0698bc412468bd65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 10V, Negative-QTOF	splash10-03di-0009000000-1436f13e3f3f2b9feffe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 20V, Negative-QTOF	splash10-03di-0298000000-949f988a9bbc00363121	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 40V, Negative-QTOF	splash10-00ea-3950000000-c766567756edc26e3d04	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 10V, Positive-QTOF	splash10-0a4i-0090000000-fa09dea784117a1f0ec7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 20V, Positive-QTOF	splash10-0bvr-0291000000-9864b048059aae63c84d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene 40V, Positive-QTOF	splash10-0v09-0490000000-7b51e653bff64514bc71	2021-09-24	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

FDB018203

KNApSAcK ID

C00015527

Chemspider ID

30776840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751057

PDB ID

Not Available

ChEBI ID

174995

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene (HMDB0030600)

MOL for HMDB0030600 (4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene)

3D MOL for HMDB0030600 (4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene)

3D SDF for HMDB0030600 (4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene)

3D-SDF for HMDB0030600 (4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene)

PDB for HMDB0030600 (4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene)

3D PDB for HMDB0030600 (4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene)

SMILES for HMDB0030600 (4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene)

INCHI for HMDB0030600 (4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene)

Structure for HMDB0030600 (4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene)

3D Structure for HMDB0030600 (4-(3-Methyl-1-butenyl)-3,3',4',5-tetrahydroxystilbene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra