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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:02:46 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033331

Secondary Accession Numbers

HMDB33331

Metabolite Identification

Common Name

(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene

Description

(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 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 (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene has been detected, but not quantified in, nuts. This could make (e)-1-[4-hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene.

Structure

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

HMDB0033331
     RDKit          3D
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)et...
 40 41  0  0  0  0  0  0  0  0999 V2000
   -5.8350    0.0908   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -0.1923   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -0.2658    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -0.4950   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -0.7484   -2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -0.7724   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.1359   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    0.0680    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.0433    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    1.4952    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    1.1328    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.1411    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    0.9548    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    0.9585    2.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    0.7518    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.7418   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.5371   -1.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.9313   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -1.0578   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -2.0099   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -1.8974   -1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -2.8663   -2.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    0.2371    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398    0.1599   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -1.1179    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    0.7120    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545   -0.4748    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -0.5313   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.9665   -3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    1.0603   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.4591    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    2.2612    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    1.3008    3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    1.8218    2.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896    0.5999    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -0.4511   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    0.9746   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.2653    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -2.8841   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -2.7714   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  6  1  0
 18 11  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
M  END

  Mrv0541 05061307042D          

 22 23  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  3  2  0  0  0  0
  8  6  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 15  5  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  2  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033331

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-12,20-22H,1H2,2H3/b5-4-,7-3-

> <INCHI_KEY>
MNTCXQWBUINPSP-HMXOFHOESA-N

> <FORMULA>
C19H18O3

> <MOLECULAR_WEIGHT>
294.3444

> <EXACT_MASS>
294.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.016493381776428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(Z)-2-{4-hydroxy-3-[(1Z)-3-methylbuta-1,3-dien-1-yl]phenyl}ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.909669899333334

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.521043761172633

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.926410751215313

> <JCHEM_PKA_STRONGEST_BASIC>
-5.678025815382324

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
91.74239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(Z)-2-{4-hydroxy-3-[(1Z)-3-methylbuta-1,3-dien-1-yl]phenyl}ethenyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033331
     RDKit          3D
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)et...
 40 41  0  0  0  0  0  0  0  0999 V2000
   -5.8350    0.0908   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -0.1923   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -0.2658    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -0.4950   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -0.7484   -2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -0.7724   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.1359   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    0.0680    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.0433    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    1.4952    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    1.1328    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.1411    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    0.9548    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    0.9585    2.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    0.7518    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.7418   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.5371   -1.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.9313   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -1.0578   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -2.0099   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -1.8974   -1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -2.8663   -2.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    0.2371    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398    0.1599   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -1.1179    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    0.7120    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545   -0.4748    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -0.5313   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.9665   -3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    1.0603   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.4591    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    2.2612    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    1.3008    3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    1.8218    2.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896    0.5999    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -0.4511   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    0.9746   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.2653    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -2.8841   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -2.7714   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  6  1  0
 18 11  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 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      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -0.770   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3    7   13                                                       
CONECT    4    5   14                                                       
CONECT    5    4   15                                                       
CONECT    6    8   14                                                       
CONECT    7    3   16                                                       
CONECT    8    6   19                                                       
CONECT    9   14   16                                                       
CONECT   10   15   17                                                       
CONECT   11   15   18                                                       
CONECT   12   17   18                                                       
CONECT   13    1    2    3                                                  
CONECT   14    4    6    9                                                  
CONECT   15    5   10   11                                                  
CONECT   16    7    9   19                                                  
CONECT   17   10   12   20                                                  
CONECT   18   11   12   21                                                  
CONECT   19    8   16   22                                                  
CONECT   20   17                                                            
CONECT   21   18                                                            
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0033331
HETATM    1  C1  UNL     1      -5.835   0.091  -0.123  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.521  -0.192  -0.284  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.768  -0.266   0.965  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.105  -0.495  -1.609  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.923  -0.748  -2.078  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.676  -0.772  -1.388  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.249   0.136  -0.491  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.064   0.068   0.255  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.143   1.043   1.268  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.278   1.495   1.669  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.568   1.133   1.157  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.637   1.141   2.085  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.934   0.955   1.711  1.00  0.00           C  
HETATM   14  O1  UNL     1       5.998   0.958   2.601  1.00  0.00           O  
HETATM   15  C14 UNL     1       5.181   0.752   0.359  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.155   0.742  -0.558  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.393   0.537  -1.931  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.845   0.931  -0.180  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.688  -1.058  -0.000  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.300  -2.010  -0.906  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.864  -1.897  -1.607  1.00  0.00           C  
HETATM   22  O3  UNL     1      -1.258  -2.866  -2.525  1.00  0.00           O  
HETATM   23  H1  UNL     1      -6.227   0.237   0.856  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.440   0.160  -0.991  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.057  -1.118   1.042  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.393   0.712   1.264  1.00  0.00           H  
HETATM   27  H5  UNL     1      -4.555  -0.475   1.796  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.911  -0.531  -2.417  1.00  0.00           H  
HETATM   29  H7  UNL     1      -2.836  -0.966  -3.184  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.837   1.060  -0.363  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.801   1.459   1.775  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.269   2.261   2.509  1.00  0.00           H  
HETATM   33  H11 UNL     1       3.432   1.301   3.140  1.00  0.00           H  
HETATM   34  H12 UNL     1       6.492   1.822   2.824  1.00  0.00           H  
HETATM   35  H13 UNL     1       6.190   0.600   0.022  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.363  -0.451  -2.211  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.043   0.975  -0.899  1.00  0.00           H  
HETATM   38  H16 UNL     1       1.599  -1.265   0.540  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.926  -2.884  -1.080  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.113  -2.771  -3.015  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3    4
CONECT    3   25   26   27
CONECT    4    5    5   28
CONECT    5    6   29
CONECT    6    7    7   21
CONECT    7    8   30
CONECT    8    9   19   19
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12   12   18
CONECT   12   13   33
CONECT   13   14   15   15
CONECT   14   34
CONECT   15   16   35
CONECT   16   17   18   18
CONECT   17   36
CONECT   18   37
CONECT   19   20   38
CONECT   20   21   21   39
CONECT   21   22
CONECT   22   40
END

HMDB0033331
     RDKit          3D
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)et...
 40 41  0  0  0  0  0  0  0  0999 V2000
   -5.8350    0.0908   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -0.1923   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681   -0.2658    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1052   -0.4950   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -0.7484   -2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -0.7724   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489    0.1359   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    0.0680    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.0433    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    1.4952    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    1.1328    1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.1411    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337    0.9548    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    0.9585    2.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    0.7518    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.7418   -0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927    0.5371   -1.9309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.9313   -0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -1.0578   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -2.0099   -0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -1.8974   -1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -2.8663   -2.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    0.2371    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398    0.1599   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0567   -1.1179    1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    0.7120    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5545   -0.4748    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9105   -0.5313   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358   -0.9665   -3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    1.0603   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.4591    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    2.2612    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323    1.3008    3.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    1.8218    2.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896    0.5999    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -0.4511   -2.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    0.9746   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -1.2653    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257   -2.8841   -1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -2.7714   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  6  1  0
 18 11  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 22 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₃

Average Molecular Weight

294.3444

Monoisotopic Molecular Weight

294.125594442

IUPAC Name

5-[(Z)-2-{4-hydroxy-3-[(1Z)-3-methylbuta-1,3-dien-1-yl]phenyl}ethenyl]benzene-1,3-diol

Traditional Name

5-[(Z)-2-{4-hydroxy-3-[(1Z)-3-methylbuta-1,3-dien-1-yl]phenyl}ethenyl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H18O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-12,20-22H,1H2,2H3/b5-4-,7-3-

InChI Key

MNTCXQWBUINPSP-HMXOFHOESA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033331)
Cell membrane (HMDB: HMDB0033331)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033331)

Source

Exogenous

Exogenous (HMDB: HMDB0033331)

Food

Food (HMDB: HMDB0033331)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0033331)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033331)

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	0.026 g/L	ALOGPS
logP	4.21	ALOGPS
logP	4.91	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.93	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.74 m³·mol⁻¹	ChemAxon
Polarizability	31.02 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]+	178.77	30932474
DeepCCS	[M-H]-	176.412	30932474
DeepCCS	[M-2H]-	210.561	30932474
DeepCCS	[M+Na]+	186.597	30932474
AllCCS	[M+H]+	170.8	32859911
AllCCS	[M+H-H2O]+	167.1	32859911
AllCCS	[M+NH4]+	174.2	32859911
AllCCS	[M+Na]+	175.2	32859911
AllCCS	[M-H]-	169.2	32859911
AllCCS	[M+Na-2H]-	168.6	32859911
AllCCS	[M+HCOO]-	168.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene	CC(=C)\C=C/C1=C(O)C=CC(\C=C/C2=CC(O)=CC(O)=C2)=C1	4640.0	Standard polar	33892256
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene	CC(=C)\C=C/C1=C(O)C=CC(\C=C/C2=CC(O)=CC(O)=C2)=C1	2861.0	Standard non polar	33892256
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene	CC(=C)\C=C/C1=C(O)C=CC(\C=C/C2=CC(O)=CC(O)=C2)=C1	3336.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene,1TMS,isomer #1	C=C(C)/C=C\C1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1O[Si](C)(C)C	3117.9	Semi standard non polar	33892256
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene,1TMS,isomer #2	C=C(C)/C=C\C1=CC(/C=C\C2=CC(O)=CC(O[Si](C)(C)C)=C2)=CC=C1O	3098.8	Semi standard non polar	33892256
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene,2TMS,isomer #1	C=C(C)/C=C\C1=CC(/C=C\C2=CC(O)=CC(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	3050.1	Semi standard non polar	33892256
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene,2TMS,isomer #2	C=C(C)/C=C\C1=CC(/C=C\C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=CC=C1O	3021.8	Semi standard non polar	33892256
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene,3TMS,isomer #1	C=C(C)/C=C\C1=CC(/C=C\C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=CC=C1O[Si](C)(C)C	3068.4	Semi standard non polar	33892256
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene,1TBDMS,isomer #1	C=C(C)/C=C\C1=CC(/C=C\C2=CC(O)=CC(O)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3384.9	Semi standard non polar	33892256
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene,1TBDMS,isomer #2	C=C(C)/C=C\C1=CC(/C=C\C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	3361.8	Semi standard non polar	33892256
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene,2TBDMS,isomer #1	C=C(C)/C=C\C1=CC(/C=C\C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3575.1	Semi standard non polar	33892256
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene,2TBDMS,isomer #2	C=C(C)/C=C\C1=CC(/C=C\C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	3558.4	Semi standard non polar	33892256
(E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene,3TBDMS,isomer #1	C=C(C)/C=C\C1=CC(/C=C\C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O[Si](C)(C)C(C)(C)C	3791.0	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 - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-2290000000-aa24c2258b80cb8935db	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene GC-MS (3 TMS) - 70eV, Positive	splash10-0002-1000900000-471ae88f707d2d15d492	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 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 - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 10V, Positive-QTOF	splash10-0002-0190000000-c4d89aa27192ac85fe22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 20V, Positive-QTOF	splash10-007a-1590000000-fe7dccb95d631223661a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 40V, Positive-QTOF	splash10-059i-4940000000-14983faeff7045dc27e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 10V, Negative-QTOF	splash10-0006-0090000000-05feffe3aa3388e78472	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 20V, Negative-QTOF	splash10-0006-0090000000-15c09c4015466514bd1b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 40V, Negative-QTOF	splash10-004i-1390000000-3210625516bb287e1345	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 10V, Negative-QTOF	splash10-0006-0090000000-c2f65e0882e7cf534769	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 20V, Negative-QTOF	splash10-0006-0090000000-2e8614881172c5a62d49	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 40V, Negative-QTOF	splash10-05rc-2690000000-dde25c8a2ade903cb908	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 10V, Positive-QTOF	splash10-0002-0090000000-073fad7be8fa36034ed5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 20V, Positive-QTOF	splash10-000l-0290000000-f6d9ab73c586f698f01d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene 40V, Positive-QTOF	splash10-0673-4790000000-a41a5425962d16f6211b	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

FDB011358

KNApSAcK ID

Not Available

Chemspider ID

30776995

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751412

PDB ID

Not Available

ChEBI ID

174793

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 (E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene (HMDB0033331)

MOL for HMDB0033331 ((E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene)

3D MOL for HMDB0033331 ((E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene)

3D SDF for HMDB0033331 ((E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene)

3D-SDF for HMDB0033331 ((E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene)

PDB for HMDB0033331 ((E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene)

3D PDB for HMDB0033331 ((E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene)

SMILES for HMDB0033331 ((E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene)

INCHI for HMDB0033331 ((E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene)

Structure for HMDB0033331 ((E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene)

3D Structure for HMDB0033331 ((E)-1-[4-Hydroxy-3-(3-methyl-1,3-butadienyl)phenyl]-2-(3,5-dihydroxyphenyl)ethylene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra