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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:39:03 UTC

Update Date

2021-09-22 16:39:03 UTC

HMDB ID

HMDB0301723

Secondary Accession Numbers

None

Metabolite Identification

Common Name

8-4'-Dehydrodiferulic acid

Description

8-4'-dehydrodiferulic acid belongs to phenylpyruvic acid derivatives class of compounds. Those are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid. 8-4'-dehydrodiferulic acid is practically insoluble (in water) and a moderately acidic compound (based on its pKa). 8-4'-dehydrodiferulic acid can be found in a number of food items such as corn, semolina, common wheat, and hard wheat, which makes 8-4'-dehydrodiferulic acid a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241223332D          

 28 29  0  0  0  0            999 V2000
    0.4511    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    2.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -2.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  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
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  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
M  END

HMDB0301723
     RDKit          3D
8-4'-Dehydrodiferulic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    4.0232    3.3540   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    2.3285   -1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.9969   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    0.6950   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -0.6283   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.9259    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -1.7064   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -1.8878    0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.8964    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.1860   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.1270   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    1.0238    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    2.1498    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    2.1197    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    0.9585    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4985    1.1971    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -0.3691    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -0.0515    1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -1.0066    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -2.0964    2.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -2.2349    3.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -2.3709   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -3.1120   -1.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -2.2534   -2.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -1.6032   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -1.2744   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    0.0184   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051    0.3039   -2.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    4.3376   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    3.3368   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    3.2842   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.4541   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.4698    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.2575   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.9946   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    3.1663    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9620    3.1373    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -0.8981    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -0.1482    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -2.1288    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -3.2306    3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   -1.4660    3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -1.4892   -2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -2.6522   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -2.0614   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -0.4654   -2.6021 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 19  9  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
 11 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
M  END


  Mrv0541 02241223332D          

 28 29  0  0  0  0            999 V2000
    0.4511    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829   -2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -2.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    2.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    2.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0260   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -2.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  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
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  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
M  END
> <DATABASE_ID>
HMDB0301723

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(\C=C(\OC2=C(OC)C=C(\C=C/C(O)=O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5-,18-11+

> <INCHI_KEY>
GGCXWTMEZZGUFT-WBZVOSOQSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.3521

> <EXACT_MASS>
386.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.130928925960504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.9652136743333335

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3132565020163085

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.554367579995414

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4861998236937355

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
101.1964

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301723
     RDKit          3D
8-4'-Dehydrodiferulic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    4.0232    3.3540   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    2.3285   -1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.9969   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    0.6950   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -0.6283   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.9259    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -1.7064   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -1.8878    0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.8964    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.1860   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.1270   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    1.0238    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    2.1498    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    2.1197    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    0.9585    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4985    1.1971    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -0.3691    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -0.0515    1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -1.0066    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -2.0964    2.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -2.2349    3.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -2.3709   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -3.1120   -1.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -2.2534   -2.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -1.6032   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -1.2744   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    0.0184   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051    0.3039   -2.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    4.3376   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    3.3368   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    3.2842   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.4541   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.4698    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.2575   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.9946   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    3.1663    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9620    3.1373    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -0.8981    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -0.1482    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -2.1288    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -3.2306    3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   -1.4660    3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -1.4892   -2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -2.6522   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -2.0614   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -0.4654   -2.6021 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 19  9  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
 11 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 21 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       0.842   4.061   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.068   4.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.448   4.214   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.674   4.981   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.141  -4.214   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.915  -4.981   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.537  -4.367   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.077  -2.988   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.601   4.828   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.148   5.440   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.068   4.214   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.915   2.681   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.537   1.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.842   2.681   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.068   1.914   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.448   2.681   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.674   1.914   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.053   2.528   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.053   1.914   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.900   0.383   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.674  -0.382   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.674  -1.914   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.294  -2.681   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.068  -1.914   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.915  -0.382   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.294   0.383   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.294   1.914   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.689  -5.440   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3                                                            
CONECT    5    6   23                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   28                                                  
CONECT    8    7                                                            
CONECT    9   11                                                            
CONECT   10   11                                                            
CONECT   11    9   10   12                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16    3   15   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23    5   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   21   25   27                                                  
CONECT   27   12   26                                                       
CONECT   28    7                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0301723
HETATM    1  C1  UNL     1       4.023   3.354  -1.286  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.916   2.328  -1.644  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.613   0.997  -1.348  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.437   0.695  -0.706  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.086  -0.628  -0.387  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.879  -0.926   0.335  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.904  -1.706  -0.086  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.206  -1.888   0.769  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.192  -0.896   0.700  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.116   0.186  -0.130  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.094   1.127  -0.170  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.240   1.024   0.650  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.135   2.150   0.594  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.419   2.120   0.670  1.00  0.00           C  
HETATM   15  C13 UNL     1      -6.224   0.958   0.805  1.00  0.00           C  
HETATM   16  O3  UNL     1      -7.499   1.197   0.929  1.00  0.00           O  
HETATM   17  O4  UNL     1      -5.933  -0.369   0.820  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.308  -0.052   1.475  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.301  -1.007   1.504  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.389  -2.096   2.347  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.526  -2.235   3.189  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.903  -2.371  -1.364  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.065  -3.112  -1.657  1.00  0.00           O  
HETATM   24  O7  UNL     1       1.891  -2.253  -2.304  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.992  -1.603  -0.755  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.164  -1.274  -1.399  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.512   0.018  -1.714  1.00  0.00           C  
HETATM   28  O8  UNL     1       6.705   0.304  -2.364  1.00  0.00           O  
HETATM   29  H1  UNL     1       4.514   4.338  -1.506  1.00  0.00           H  
HETATM   30  H2  UNL     1       3.077   3.337  -1.842  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.790   3.284  -0.189  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.713   1.454  -0.409  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.761  -0.470   1.308  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.213   0.257  -0.769  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.006   1.995  -0.853  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.644   3.166   0.474  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.962   3.137   0.623  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.674  -0.898   0.006  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.120  -0.148   2.195  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.434  -2.129   2.563  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.529  -3.231   3.694  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.548  -1.466   3.995  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.969  -1.489  -2.968  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.762  -2.652  -0.500  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.850  -2.061  -1.674  1.00  0.00           H  
HETATM   46  H18 UNL     1       7.317  -0.465  -2.602  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   22
CONECT    8    9
CONECT    9   10   10   19
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   13   18
CONECT   13   14   14   36
CONECT   14   15   37
CONECT   15   16   16   17
CONECT   17   38
CONECT   18   19   19   39
CONECT   19   20
CONECT   20   21
CONECT   21   40   41   42
CONECT   22   23   23   24
CONECT   24   43
CONECT   25   26   44
CONECT   26   27   27   45
CONECT   27   28
CONECT   28   46
END

HMDB0301723
     RDKit          3D
8-4'-Dehydrodiferulic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
    4.0232    3.3540   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    2.3285   -1.6437 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129    0.9969   -1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    0.6950   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -0.6283   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787   -0.9259    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -1.7064   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -1.8878    0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.8964    0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.1860   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.1270   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    1.0238    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347    2.1498    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189    2.1197    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241    0.9585    0.8046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4985    1.1971    0.9286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325   -0.3691    0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -0.0515    1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -1.0066    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888   -2.0964    2.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5256   -2.2349    3.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -2.3709   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -3.1120   -1.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -2.2534   -2.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9918   -1.6032   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -1.2744   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118    0.0184   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051    0.3039   -2.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142    4.3376   -1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    3.3368   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    3.2842   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.4541   -0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.4698    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.2575   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.9946   -0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444    3.1663    0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9620    3.1373    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -0.8981    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -0.1482    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342   -2.1288    2.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -3.2306    3.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5484   -1.4660    3.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -1.4892   -2.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621   -2.6522   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8501   -2.0614   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3165   -0.4654   -2.6021 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  7 22  1  0
 22 23  2  0
 22 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 19  9  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
 11 35  1  0
 13 36  1  0
 14 37  1  0
 17 38  1  0
 18 39  1  0
 21 40  1  0
 21 41  1  0
 21 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-{4-[(1Z)-2-carboxyeth-1-en-1-yl]-2-methoxyphenoxy}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate	Generator
8-4'-Dehydrodiferulate	Generator

Chemical Formula

C₂₀H₁₈O₈

Average Molecular Weight

386.3521

Monoisotopic Molecular Weight

386.100167552

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(\C=C(\OC2=C(OC)C=C(\C=C/C(O)=O)C=C2)C(O)=O)=C1

InChI Identifier

InChI=1S/C20H18O8/c1-26-16-10-13(3-6-14(16)21)11-18(20(24)25)28-15-7-4-12(5-8-19(22)23)9-17(15)27-2/h3-11,21H,1-2H3,(H,22,23)(H,24,25)/b8-5-,18-11+

InChI Key

GGCXWTMEZZGUFT-WBZVOSOQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyruvic acid derivatives. Phenylpyruvic acid derivatives are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpyruvic acid derivatives

Direct Parent

Phenylpyruvic acid derivatives

Alternative Parents

Substituents

Cinnamic acid
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid
Hydroxycinnamic acid or derivatives
Enol-phenylpyruvate
Phenoxyacetate
Methoxyphenol
Methoxybenzene
Phenol ether
Styrene
Anisole
Phenoxy compound
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Carrot (FooDB: FOOD00245)

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	3.44	ALOGPS
logP	2.97	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.55	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.2 m³·mol⁻¹	ChemAxon
Polarizability	38.13 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]+	190.951	32859911
AllCCS	[M+H-H2O]+	188.175	32859911
AllCCS	[M+Na]+	194.245	32859911
AllCCS	[M+NH4]+	193.511	32859911
AllCCS	[M-H]-	189.82	32859911
AllCCS	[M+Na-2H]-	189.711	32859911
AllCCS	[M+HCOO]-	189.736	32859911
DeepCCS	[M+H]+	192.478	30932474
DeepCCS	[M-H]-	190.12	30932474
DeepCCS	[M-2H]-	223.269	30932474
DeepCCS	[M+Na]+	198.571	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-4'-Dehydrodiferulic acid,3TMS,isomer #1	COC1=CC(/C=C\C(=O)O[Si](C)(C)C)=CC=C1O/C(=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(=O)O[Si](C)(C)C	3561.0	Semi standard non polar	33892256
8-4'-Dehydrodiferulic acid,3TMS,isomer #1	COC1=CC(/C=C\C(=O)O[Si](C)(C)C)=CC=C1O/C(=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(=O)O[Si](C)(C)C	3565.6	Standard non polar	33892256
8-4'-Dehydrodiferulic acid,3TMS,isomer #1	COC1=CC(/C=C\C(=O)O[Si](C)(C)C)=CC=C1O/C(=C/C1=CC=C(O[Si](C)(C)C)C(OC)=C1)C(=O)O[Si](C)(C)C	3993.9	Standard polar	33892256
8-4'-Dehydrodiferulic acid,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4348.0	Semi standard non polar	33892256
8-4'-Dehydrodiferulic acid,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4153.2	Standard non polar	33892256
8-4'-Dehydrodiferulic acid,3TBDMS,isomer #1	COC1=CC(/C=C\C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O/C(=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4143.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 10V, Positive-QTOF	splash10-014r-0209000000-fa29ab0f47e2db911354	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 20V, Positive-QTOF	splash10-00my-0709000000-912c20ff6ffda4f4b22d	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 40V, Positive-QTOF	splash10-002b-0900000000-8db4c285b0c27ee052a0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 10V, Negative-QTOF	splash10-000i-0119000000-f983c477f3424334631e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 20V, Negative-QTOF	splash10-002o-0905000000-695a5127d215aa67302b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 40V, Negative-QTOF	splash10-004i-0900000000-263cd13cc63b4daaf92b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 10V, Negative-QTOF	splash10-0002-0069000000-cd15bb1de1fb9f2a3427	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 20V, Negative-QTOF	splash10-004j-0159000000-b41a1b56ddd20ba29fcb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 40V, Negative-QTOF	splash10-001m-1759000000-57ccfb658cf5cd2a70b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 10V, Positive-QTOF	splash10-014r-0109000000-02c4b779f0862d10e961	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 20V, Positive-QTOF	splash10-05mx-0319000000-11ca7e25a164e469e516	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-4'-Dehydrodiferulic acid 40V, Positive-QTOF	splash10-0019-0900000000-839ced968ba2be752a35	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

FDB000271

KNApSAcK ID

Not Available

Chemspider ID

59696646

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 8-4'-Dehydrodiferulic acid (HMDB0301723)

MOL for HMDB0301723 (8-4'-Dehydrodiferulic acid)

3D MOL for HMDB0301723 (8-4'-Dehydrodiferulic acid)

3D SDF for HMDB0301723 (8-4'-Dehydrodiferulic acid)

3D-SDF for HMDB0301723 (8-4'-Dehydrodiferulic acid)

PDB for HMDB0301723 (8-4'-Dehydrodiferulic acid)

3D PDB for HMDB0301723 (8-4'-Dehydrodiferulic acid)

SMILES for HMDB0301723 (8-4'-Dehydrodiferulic acid)

INCHI for HMDB0301723 (8-4'-Dehydrodiferulic acid)

Structure for HMDB0301723 (8-4'-Dehydrodiferulic acid)

3D Structure for HMDB0301723 (8-4'-Dehydrodiferulic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra