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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:37:10 UTC

Update Date

2021-09-22 16:37:11 UTC

HMDB ID

HMDB0301719

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-8'-Dehydrodiferulic acid

Description

5-8'-dehydrodiferulic acid is a member of the class of compounds known as stilbenes. Stilbenes 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. 5-8'-dehydrodiferulic acid is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 5-8'-dehydrodiferulic acid can be found in a number of food items such as corn, common wheat, rye, and semolina, which makes 5-8'-dehydrodiferulic acid a potential biomarker for the consumption of these food products. 8,5'-Diferulic acid is a non cyclic type of diferulic acid. It is the predominant diferulic acid in sugar beet pulp. It is also found in barley, in maize bran and rye. 8-5'-Diferulic acid has also been identified to be covalently linked to carbohydrate moieties of the arabinogalactan-protein fraction of gum arabic .

Structure

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

  Mrv0541 02241223402D          

 28 29  0  0  0  0            999 V2000
    0.1229   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -0.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -1.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -2.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -2.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    2.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END

HMDB0301719
     RDKit          3D
5-8'-Dehydrodiferulic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.4361    1.3019    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    2.2094    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    1.6648   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.2990   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -0.2130   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -1.6237   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -2.2361   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -3.6738   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -4.2701   -1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -4.5233   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.5698   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -0.5393    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    0.1851    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    1.1525    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    2.2984    2.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    2.8863    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    4.0264    2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    2.4318    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -0.1671    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -1.2101   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5245   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576   -1.7455   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -1.8841   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -2.8950   -1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    0.6765   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    2.0363   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    2.5324   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    3.9273   -0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966    0.6098    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294    1.8397    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915    0.7419    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.3432    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -2.2187   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -5.2812   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.2567    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    0.8551    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    2.9216    3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    2.4860   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    0.2981    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989   -0.7959   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -2.3852    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -2.2357   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -3.1398   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    0.3181   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    2.7226   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    4.3105   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
M  END

  Mrv0541 02241223402D          

 28 29  0  0  0  0            999 V2000
    0.1229   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169   -0.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347   -1.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169   -1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -2.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -2.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556   -1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    2.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301719

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C/C(O)=O)=CC(\C(=C/C2=CC(OC)=C(O)C=C2)C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4-,14-8+

> <INCHI_KEY>
DEPVSDIYICBTJE-FGDQGFBNSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.3521

> <EXACT_MASS>
386.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.499291383513025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-{5-[(1Z)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.0445413246666657

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6565181303989838

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.853838313785866

> <JCHEM_PKA_STRONGEST_BASIC>
-4.595257610197013

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
101.40209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-{5-[(1Z)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301719
     RDKit          3D
5-8'-Dehydrodiferulic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.4361    1.3019    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    2.2094    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    1.6648   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.2990   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -0.2130   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -1.6237   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -2.2361   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -3.6738   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -4.2701   -1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -4.5233   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.5698   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -0.5393    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    0.1851    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    1.1525    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    2.2984    2.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    2.8863    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    4.0264    2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    2.4318    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -0.1671    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -1.2101   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5245   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576   -1.7455   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -1.8841   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -2.8950   -1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    0.6765   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    2.0363   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    2.5324   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    3.9273   -0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966    0.6098    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294    1.8397    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915    0.7419    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.3432    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -2.2187   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -5.2812   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.2567    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    0.8551    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    2.9216    3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    2.4860   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    0.2981    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989   -0.7959   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -2.3852    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -2.2357   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -3.1398   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    0.3181   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    2.7226   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    4.3105   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  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       0.229  -1.687   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.457  -0.766   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.837  -1.533   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.064  -0.766   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.530   1.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.911   0.766   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.064  -0.766   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.445  -1.227   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.451  -5.522   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.758  -3.988   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.291  -3.681   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -5.291   1.533   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.291   3.067   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.445  -3.221   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.064  -3.834   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.837  -3.067   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.457  -3.988   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.076  -3.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.303  -3.834   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.530  -3.067   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.684  -1.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.457  -0.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.303   0.766   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.076   1.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.076   3.067   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.150   3.988   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.684   3.988   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.691   5.522   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3                                                            
CONECT    5    6   23                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   21                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   20                                                  
CONECT   11   10                                                            
CONECT   12    6   13                                                       
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16                                                       
CONECT   16    3   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18    1   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   10   19   21                                                  
CONECT   21    7   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23    5   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0301719
HETATM    1  C1  UNL     1      -5.436   1.302   1.008  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.508   2.209   0.435  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.403   1.665  -0.199  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.170   0.299  -0.299  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.065  -0.213  -0.935  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.851  -1.624  -1.089  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.727  -2.236  -0.835  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.704  -3.674  -1.067  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.748  -4.270  -1.528  1.00  0.00           O  
HETATM   10  O3  UNL     1       0.354  -4.523  -0.838  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.377  -1.570  -0.196  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.242  -0.539   0.695  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.327   0.185   1.241  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.005   1.153   2.265  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.550   2.298   2.424  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.559   2.886   1.639  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.009   4.026   2.036  1.00  0.00           O  
HETATM   18  O5  UNL     1       3.130   2.432   0.505  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.579  -0.167   0.862  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.797  -1.210  -0.047  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.002  -1.524  -0.396  1.00  0.00           O  
HETATM   22  C16 UNL     1       5.258  -1.745  -0.669  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.664  -1.884  -0.551  1.00  0.00           C  
HETATM   24  O7  UNL     1       2.008  -2.895  -1.453  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.170   0.677  -1.485  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.378   2.036  -1.400  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.493   2.532  -0.758  1.00  0.00           C  
HETATM   28  O8  UNL     1      -2.667   3.927  -0.693  1.00  0.00           O  
HETATM   29  H1  UNL     1      -5.797   0.610   0.230  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.329   1.840   1.388  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.892   0.742   1.781  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.915  -0.343   0.155  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.731  -2.219  -1.456  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.617  -5.281  -1.450  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.753  -0.257   1.070  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.193   0.855   2.985  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.170   2.922   3.314  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.715   2.486  -0.428  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.476   0.298   1.313  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.899  -0.796  -0.721  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.820  -2.385   0.101  1.00  0.00           H  
HETATM   42  H14 UNL     1       5.471  -2.236  -1.688  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.938  -3.140  -1.693  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.293   0.318  -1.996  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.653   2.723  -1.845  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.480   4.311  -0.226  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6   25   25
CONECT    6    7    7   33
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   10   34
CONECT   11   12   12   23
CONECT   12   13   35
CONECT   13   14   19   19
CONECT   14   15   15   36
CONECT   15   16   37
CONECT   16   17   17   18
CONECT   18   38
CONECT   19   20   39
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   40   41   42
CONECT   23   24
CONECT   24   43
CONECT   25   26   44
CONECT   26   27   27   45
CONECT   27   28
CONECT   28   46
END

HMDB0301719
     RDKit          3D
5-8'-Dehydrodiferulic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.4361    1.3019    1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5078    2.2094    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    1.6648   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705    0.2990   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -0.2130   -0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -1.6237   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -2.2361   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -3.6738   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479   -4.2701   -1.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -4.5233   -0.8383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.5698   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2421   -0.5393    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    0.1851    1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051    1.1525    2.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505    2.2984    2.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    2.8863    1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086    4.0264    2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1304    2.4318    0.5046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -0.1671    0.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -1.2101   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5245   -0.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576   -1.7455   -0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644   -1.8841   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -2.8950   -1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    0.6765   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3780    2.0363   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4930    2.5324   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6673    3.9273   -0.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7966    0.6098    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3294    1.8397    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8915    0.7419    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.3432    0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -2.2187   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -5.2812   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7532   -0.2567    1.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934    0.8551    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1697    2.9216    3.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    2.4860   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    0.2981    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989   -0.7959   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -2.3852    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -2.2357   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -3.1398   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    0.3181   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    2.7226   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    4.3105   -0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 23 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E)-2-[5-(2-Carboxyeth-1-en-1-yl)-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	Generator
5-8'-Dehydrodiferulate	Generator

Chemical Formula

C₂₀H₁₈O₈

Average Molecular Weight

386.3521

Monoisotopic Molecular Weight

386.100167552

IUPAC Name

(2E)-2-{5-[(1Z)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

Traditional Name

(2E)-2-{5-[(1Z)-2-carboxyeth-1-en-1-yl]-2-hydroxy-3-methoxyphenyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C/C(O)=O)=CC(\C(=C/C2=CC(OC)=C(O)C=C2)C(O)=O)=C1O

InChI Identifier

InChI=1S/C20H18O8/c1-27-16-9-11(3-5-15(16)21)8-14(20(25)26)13-7-12(4-6-18(22)23)10-17(28-2)19(13)24/h3-10,21,24H,1-2H3,(H,22,23)(H,25,26)/b6-4-,14-8+

InChI Key

DEPVSDIYICBTJE-FGDQGFBNSA-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
Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301719)

Food

Cereal and cereal product

Cereal

Cereal product

Semolina (FooDB: FOOD00745)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.11	ALOGPS
logP	3.04	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.4 m³·mol⁻¹	ChemAxon
Polarizability	37.5 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
AllCCS	[M+H]+	191.692	32859911
AllCCS	[M+H-H2O]+	188.707	32859911
AllCCS	[M+Na]+	195.241	32859911
AllCCS	[M+NH4]+	194.45	32859911
AllCCS	[M-H]-	189.599	32859911
AllCCS	[M+Na-2H]-	189.687	32859911
AllCCS	[M+HCOO]-	189.936	32859911
DeepCCS	[M+H]+	188.088	30932474
DeepCCS	[M-H]-	185.73	30932474
DeepCCS	[M-2H]-	219.269	30932474
DeepCCS	[M+Na]+	194.479	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 10V, Positive-QTOF	splash10-00kr-0009000000-9309da9b6c48dc402a11	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 20V, Positive-QTOF	splash10-00mo-0129000000-6faee2ae1becb43365b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 40V, Positive-QTOF	splash10-05nb-1292000000-10852496bd047600f76f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 10V, Negative-QTOF	splash10-000l-0009000000-89d16ccdb6f1d713570d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 20V, Negative-QTOF	splash10-002o-0619000000-31307225a037c52bd661	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 40V, Negative-QTOF	splash10-002f-2905000000-9281f1b9256c00054757	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 10V, Positive-QTOF	splash10-0gb9-0009000000-d1934f91ded5382516cf	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 20V, Positive-QTOF	splash10-0fri-0009000000-6c3fe92c9bacefc95d4d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 40V, Positive-QTOF	splash10-066r-0179000000-38012ef8810a1bc20927	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 10V, Negative-QTOF	splash10-000i-0019000000-b65d7265ce7ff9a86269	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 20V, Negative-QTOF	splash10-004j-0049000000-ff8af18dc70fb3fcf006	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Dehydrodiferulic acid 40V, Negative-QTOF	splash10-004i-0079000000-71051967f95174d5b919	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB000264

KNApSAcK ID

Not Available

Chemspider ID

59696645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-8'-Dehydrodiferulic acid (HMDB0301719)

MOL for HMDB0301719 (5-8'-Dehydrodiferulic acid)

3D MOL for HMDB0301719 (5-8'-Dehydrodiferulic acid)

3D SDF for HMDB0301719 (5-8'-Dehydrodiferulic acid)

3D-SDF for HMDB0301719 (5-8'-Dehydrodiferulic acid)

PDB for HMDB0301719 (5-8'-Dehydrodiferulic acid)

3D PDB for HMDB0301719 (5-8'-Dehydrodiferulic acid)

SMILES for HMDB0301719 (5-8'-Dehydrodiferulic acid)

INCHI for HMDB0301719 (5-8'-Dehydrodiferulic acid)

Structure for HMDB0301719 (5-8'-Dehydrodiferulic acid)

3D Structure for HMDB0301719 (5-8'-Dehydrodiferulic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra