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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:54:00 UTC

Update Date

2022-03-07 02:53:36 UTC

HMDB ID

HMDB0033146

Secondary Accession Numbers

HMDB33146

Metabolite Identification

Common Name

3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol

Description

3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol.

Structure

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

HMDB0033146
     RDKit          3D
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol
 37 38  0  0  0  0  0  0  0  0999 V2000
    0.4517   -0.0139    2.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -0.2330    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.0517    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.2692    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -0.1031    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.2960    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    0.4364    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7650    0.1781    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    0.3367    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528   -0.2221   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7241   -0.4945   -2.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -0.3588   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -0.6372    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -0.7970   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.1787   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    0.0986   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -1.0819   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   -1.1498   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -0.0679   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1721   -0.1580   -0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    1.1089   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8961    2.2170   -1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719    1.1981   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.2664    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.5911   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    0.5081    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    0.7568    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7530    0.1737   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217   -0.4089   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -0.6797   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -1.7609    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    1.1318   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -1.9830    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -2.0746    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636   -0.9941   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    3.1079   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    2.1372   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 12  5  1  0
 23 16  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
M  END


  Mrv0541 02241208462D          

 23 24  0  0  0  0            999 V2000
   -4.0603    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3465    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788    0.8994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755   -1.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    0.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -0.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9779    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -0.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755    0.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033146

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C=C(\C=C\OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-10,18-21H/b6-3+,8-7+

> <INCHI_KEY>
GFZFUVWXGQWUGX-ZICOWINBSA-N

> <FORMULA>
C17H14O6

> <MOLECULAR_WEIGHT>
314.2895

> <EXACT_MASS>
314.07903818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.7337730433647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-2-(3,4-dihydroxyphenyl)ethenyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.408865729999999

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.486361642484862

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.883417780841942

> <JCHEM_PKA_STRONGEST_BASIC>
-6.283784669296016

> <JCHEM_POLAR_SURFACE_AREA>
107.22

> <JCHEM_REFRACTIVITY>
85.2133

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-(3,4-dihydroxyphenyl)ethenyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033146
     RDKit          3D
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol
 37 38  0  0  0  0  0  0  0  0999 V2000
    0.4517   -0.0139    2.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -0.2330    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.0517    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.2692    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -0.1031    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.2960    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    0.4364    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7650    0.1781    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    0.3367    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528   -0.2221   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7241   -0.4945   -2.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -0.3588   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -0.6372    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -0.7970   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.1787   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    0.0986   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -1.0819   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   -1.1498   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -0.0679   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1721   -0.1580   -0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    1.1089   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8961    2.2170   -1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719    1.1981   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.2664    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.5911   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    0.5081    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    0.7568    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7530    0.1737   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217   -0.4089   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -0.6797   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -1.7609    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    1.1318   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -1.9830    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -2.0746    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636   -0.9941   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    3.1079   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    2.1372   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 12  5  1  0
 23 16  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.579   0.139   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.579  -1.402   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.247  -2.172   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.917  -1.402   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.917   0.139   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.247   0.906   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.582   0.906   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.042   0.906   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.707   1.679   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -8.914  -2.172   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -8.914   0.906   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.381   0.590   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.870   0.988   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.017  -0.898   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.958  -0.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.448   0.298   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.534  -0.798   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.022  -0.405   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.425   1.081   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.337   2.172   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.845   1.774   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.108  -1.499   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.914   1.476   0.000  0.00  0.00           O+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10    2                                                            
CONECT   11    1                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   16   20                                                       
CONECT   22   18                                                            
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0033146
HETATM    1  O1  UNL     1       0.452  -0.014   2.179  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.254  -0.233   1.171  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.707  -0.052   1.260  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.494  -0.269   0.228  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.937  -0.103   0.268  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.654   0.296   1.371  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.029   0.436   1.348  1.00  0.00           C  
HETATM    8  C7  UNL     1      -6.765   0.178   0.195  1.00  0.00           C  
HETATM    9  O2  UNL     1      -8.143   0.337   0.234  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.053  -0.222  -0.914  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.724  -0.495  -2.091  1.00  0.00           O  
HETATM   12  C9  UNL     1      -4.676  -0.359  -0.877  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.350  -0.637   0.010  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.747  -0.797  -0.026  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.554   0.179  -0.352  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.004   0.099  -0.413  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.629  -1.082  -0.111  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.020  -1.150  -0.173  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.791  -0.068  -0.527  1.00  0.00           C  
HETATM   20  O5  UNL     1       8.172  -0.158  -0.581  1.00  0.00           O  
HETATM   21  C16 UNL     1       6.147   1.109  -0.826  1.00  0.00           C  
HETATM   22  O6  UNL     1       6.896   2.217  -1.187  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.772   1.198  -0.772  1.00  0.00           C  
HETATM   24  H1  UNL     1      -2.141   0.266   2.189  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.015  -0.591  -0.698  1.00  0.00           H  
HETATM   26  H3  UNL     1      -4.108   0.508   2.297  1.00  0.00           H  
HETATM   27  H4  UNL     1      -6.576   0.757   2.244  1.00  0.00           H  
HETATM   28  H5  UNL     1      -8.753   0.174  -0.547  1.00  0.00           H  
HETATM   29  H6  UNL     1      -7.722  -0.409  -2.163  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.118  -0.680  -1.771  1.00  0.00           H  
HETATM   31  H8  UNL     1       2.149  -1.761   0.227  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.043   1.132  -0.595  1.00  0.00           H  
HETATM   33  H10 UNL     1       4.116  -1.983   0.176  1.00  0.00           H  
HETATM   34  H11 UNL     1       6.540  -2.075   0.062  1.00  0.00           H  
HETATM   35  H12 UNL     1       8.664  -0.994  -0.371  1.00  0.00           H  
HETATM   36  H13 UNL     1       6.520   3.108  -1.420  1.00  0.00           H  
HETATM   37  H14 UNL     1       4.302   2.137  -1.013  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4    4   24
CONECT    4    5   25
CONECT    5    6    6   12
CONECT    6    7   26
CONECT    7    8    8   27
CONECT    8    9   10
CONECT    9   28
CONECT   10   11   12   12
CONECT   11   29
CONECT   12   30
CONECT   13   14
CONECT   14   15   15   31
CONECT   15   16   32
CONECT   16   17   17   23
CONECT   17   18   33
CONECT   18   19   19   34
CONECT   19   20   21
CONECT   20   35
CONECT   21   22   23   23
CONECT   22   36
CONECT   23   37
END

HMDB0033146
     RDKit          3D
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol
 37 38  0  0  0  0  0  0  0  0999 V2000
    0.4517   -0.0139    2.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -0.2330    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073   -0.0517    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.2692    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -0.1031    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.2960    1.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0292    0.4364    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7650    0.1781    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1429    0.3367    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528   -0.2221   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7241   -0.4945   -2.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -0.3588   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504   -0.6372    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -0.7970   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    0.1787   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    0.0986   -0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -1.0819   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   -1.1498   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7913   -0.0679   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1721   -0.1580   -0.5814 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471    1.1089   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8961    2.2170   -1.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719    1.1981   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.2664    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -0.5911   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    0.5081    2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5763    0.7568    2.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7530    0.1737   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7217   -0.4089   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181   -0.6797   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -1.7609    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    1.1318   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157   -1.9830    0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -2.0746    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6636   -0.9941   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    3.1079   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019    2.1372   -1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 12  5  1  0
 23 16  1  0
  3 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-2-(3,4-Dihydroxyphenyl)ethenyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₁₇H₁₄O₆

Average Molecular Weight

314.2895

Monoisotopic Molecular Weight

314.07903818

IUPAC Name

(E)-2-(3,4-dihydroxyphenyl)ethenyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

(E)-2-(3,4-dihydroxyphenyl)ethenyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

CAS Registry Number

99816-39-4

SMILES

OC1=C(O)C=C(\C=C\OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C17H14O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-10,18-21H/b6-3+,8-7+

InChI Key

GFZFUVWXGQWUGX-ZICOWINBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Enoate ester
Enol ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Membrane (FooDB: )
Cell membrane (FooDB: )

Route of exposure

Enteral

Ingestion (FooDB: )

Source

Exogenous

Food

Food (FooDB: )

Endogenous

Plant

Plant (FooDB: )

Not Available

Nutrient (FooDB: )

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	0.022 g/L	ALOGPS
logP	3.04	ALOGPS
logP	3.41	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.21 m³·mol⁻¹	ChemAxon
Polarizability	31.73 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]+	175.994	30932474
DeepCCS	[M-H]-	173.636	30932474
DeepCCS	[M-2H]-	207.813	30932474
DeepCCS	[M+Na]+	183.041	30932474
AllCCS	[M+H]+	173.3	32859911
AllCCS	[M+H-H2O]+	169.9	32859911
AllCCS	[M+NH4]+	176.4	32859911
AllCCS	[M+Na]+	177.3	32859911
AllCCS	[M-H]-	173.5	32859911
AllCCS	[M+Na-2H]-	173.0	32859911
AllCCS	[M+HCOO]-	172.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol	OC1=C(O)C=C(\C=C\OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1	5638.4	Standard polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol	OC1=C(O)C=C(\C=C\OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1	3293.8	Standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol	OC1=C(O)C=C(\C=C\OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1	3474.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	3444.1	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	3442.9	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,1TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)O/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	3431.4	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O/C=C/C2=CC=C(O)C(O)=C2)C=C1O	3440.7	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O)=C2)C=C1O	3332.7	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	3325.0	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	3360.3	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)C=C1O	3331.7	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TMS,isomer #5	C[Si](C)(C)OC1=CC(/C=C/OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C)=C2)=CC=C1O	3323.3	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C	3357.6	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	3332.2	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)O/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O	3330.7	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,3TMS,isomer #3	C[Si](C)(C)OC1=CC(/C=C/C(=O)O/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	3324.4	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,3TMS,isomer #4	C[Si](C)(C)OC1=CC(/C=C/OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC=C1O	3326.2	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C=C1O[Si](C)(C)C	3350.5	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O	3737.8	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/OC(=O)/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	3738.6	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O/C=C/C2=CC=C(O)C(O)=C2)=CC=C1O	3727.9	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O/C=C/C2=CC=C(O)C(O)=C2)C=C1O	3733.5	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	3916.2	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	3903.4	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	3955.7	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C=C1O	3916.7	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/OC(=O)/C=C/C2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	3901.6	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O/C=C/C2=CC=C(O)C(O)=C2)C=C1O[Si](C)(C)C(C)(C)C	3952.2	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/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	4128.4	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)O/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	4134.7	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C(=O)O/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4111.9	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/OC(=O)/C=C/C2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC=C1O	4110.4	Semi standard non polar	33892256
3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/OC(=O)/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	4319.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03e9-0910000000-8d1a9fcb396edddaf22c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol GC-MS (4 TMS) - 70eV, Positive	splash10-052r-1024090000-770d380a107d1059a5f0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 10V, Positive-QTOF	splash10-014i-0729000000-776f43dd8b8e7406ed55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 20V, Positive-QTOF	splash10-03dr-0921000000-44bbe7cfdaf2f7d9ac80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 40V, Positive-QTOF	splash10-0a4r-3910000000-429bf2537fbb9d62782e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 10V, Negative-QTOF	splash10-03di-0907000000-24a0e4399f2b95f53aaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 20V, Negative-QTOF	splash10-03fr-0900000000-68e7af1881a8b307d594	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 40V, Negative-QTOF	splash10-03di-0900000000-48b90f58a2712c4c4c2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 10V, Positive-QTOF	splash10-03di-0902000000-f39049c8e072da7f5816	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 20V, Positive-QTOF	splash10-014r-0932000000-6c91342476293d3df009	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 40V, Positive-QTOF	splash10-00kr-0910000000-f58cf8f62bc7fdcd8228	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 10V, Negative-QTOF	splash10-03di-0009000000-ef05fce42780942bd542	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 20V, Negative-QTOF	splash10-01wr-0901000000-ce9afa002ce6b8fd9dbb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol 40V, Negative-QTOF	splash10-0019-1920000000-5e492f62fe799e84add7	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

FDB011148

KNApSAcK ID

C00036175

Chemspider ID

30776978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14353342

PDB ID

Not Available

ChEBI ID

175014

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 3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol (HMDB0033146)

MOL for HMDB0033146 (3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol)

3D MOL for HMDB0033146 (3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol)

3D SDF for HMDB0033146 (3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol)

3D-SDF for HMDB0033146 (3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol)

PDB for HMDB0033146 (3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol)

3D PDB for HMDB0033146 (3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol)

SMILES for HMDB0033146 (3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol)

INCHI for HMDB0033146 (3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol)

Structure for HMDB0033146 (3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol)

3D Structure for HMDB0033146 (3,4-Dihydroxycinnamoyl-(Z)-2-(3,4-dihydroxyphenyl)ethenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra