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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:39:33 UTC

Update Date

2021-09-22 16:39:33 UTC

HMDB ID

HMDB0301724

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-8'-Benzofuran dehydrodiferulic acid

Description

5-8'-benzofuran dehydrodiferulic acid is a member of the class of compounds known as 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. 5-8'-benzofuran dehydrodiferulic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 5-8'-benzofuran dehydrodiferulic acid can be found in a number of food items such as hard wheat, common wheat, corn, and rye, which makes 5-8'-benzofuran 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 02241212122D          

 28 30  0  0  0  0            999 V2000
   -4.3607    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.0000    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
  2  3  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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0301724
     RDKit          3D
5-8'-Benzofuran dehydrodiferulic acid
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.8254    2.4216    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    1.2414    1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    0.3637    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    0.5572    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -0.3540   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.1771   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -1.3943   -0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -1.1188   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.9138   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -3.2169   -1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -3.9812   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -1.3592   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -0.0524    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357    0.4881    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    1.6907    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340    2.0906    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475    3.2459    1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1963    1.2250    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.6881    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    0.1743   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.7781   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.0995   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    3.1860   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    2.1322   -2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.4707   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.7118   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -0.7785    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381   -1.0154    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    2.2936    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    3.1957    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    2.7632    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    1.4575    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    0.1391   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -4.2171   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -4.9264   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -3.4397   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -1.9459   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -0.1786    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    2.3708    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065    0.9130    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.7078    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.8282    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    1.8358   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -2.2192   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   -2.6030   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406   -1.8130    0.3140 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 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
 21  6  1  0
 20  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 19 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 02241212122D          

 28 30  0  0  0  0            999 V2000
   -4.3607    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7897   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6405    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9318    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.0000    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
  2  3  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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301724

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OC(C(C(O)=O)C2=CC(\C=C\C(O)=O)=C1)C1=CC=C(O)C(OC)=C1

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

> <INCHI_KEY>
JTHPLBUVRLOJBB-ZZXKWVIFSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.3521

> <EXACT_MASS>
386.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.68110797397144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.5622878083333323

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8626285399532567

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1735125908733144

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4410090118765195

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000002

> <JCHEM_REFRACTIVITY>
98.10869999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301724
     RDKit          3D
5-8'-Benzofuran dehydrodiferulic acid
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.8254    2.4216    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    1.2414    1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    0.3637    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    0.5572    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -0.3540   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.1771   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -1.3943   -0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -1.1188   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.9138   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -3.2169   -1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -3.9812   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -1.3592   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -0.0524    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357    0.4881    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    1.6907    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340    2.0906    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475    3.2459    1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1963    1.2250    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.6881    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    0.1743   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.7781   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.0995   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    3.1860   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    2.1322   -2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.4707   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.7118   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -0.7785    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381   -1.0154    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    2.2936    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    3.1957    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    2.7632    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    1.4575    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    0.1391   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -4.2171   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -4.9264   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -3.4397   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -1.9459   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -0.1786    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    2.3708    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065    0.9130    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.7078    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.8282    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    1.8358   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -2.2192   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   -2.6030   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406   -1.8130    0.3140 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 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
 21  6  1  0
 20  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 19 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      -8.140   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.474   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.474   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.140   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.806   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.806   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.139   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.805   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.805  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.473  -1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.473   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.472   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.472  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.138  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.138   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.807   3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0     -10.807   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -10.807  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.139   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.472  -3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.138  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.196   0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.473   3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.805   3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.529   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.863   0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.863   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.197   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    1    5                                                       
CONECT    7    8   11   19                                                  
CONECT    8    7    9   12                                                  
CONECT    9   10   13    8                                                  
CONECT   10    9   11                                                       
CONECT   11    5    7   10                                                  
CONECT   12    8   15                                                       
CONECT   13    9   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   12   14   22                                                  
CONECT   16    2                                                            
CONECT   17    3   18                                                       
CONECT   18   17                                                            
CONECT   19    7   23   24                                                  
CONECT   20   13   21                                                       
CONECT   21   20                                                            
CONECT   22   15   25                                                       
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0301724
HETATM    1  C1  UNL     1       4.825   2.422   2.041  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.356   1.241   1.516  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.660   0.364   0.706  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.346   0.557   0.321  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.706  -0.354  -0.489  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.301  -0.177  -0.918  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.587  -1.394  -0.790  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.765  -1.119  -0.528  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.885  -1.914  -0.665  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.787  -3.217  -1.128  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.963  -3.981  -1.248  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.096  -1.359  -0.324  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.230  -0.052   0.144  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.536   0.488   0.492  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.776   1.691   0.938  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.134   2.091   1.244  1.00  0.00           C  
HETATM   17  O4  UNL     1      -6.348   3.246   1.670  1.00  0.00           O  
HETATM   18  O5  UNL     1      -7.196   1.225   1.075  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.082   0.688   0.259  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.826   0.174  -0.073  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.529   0.778  -0.031  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.530   2.099  -0.708  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.830   3.186  -0.165  1.00  0.00           O  
HETATM   24  O7  UNL     1       0.171   2.132  -2.048  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.384  -1.471  -0.918  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.704  -1.712  -0.560  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.312  -0.778   0.251  1.00  0.00           C  
HETATM   28  O8  UNL     1       6.638  -1.015   0.614  1.00  0.00           O  
HETATM   29  H1  UNL     1       3.754   2.294   2.306  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.865   3.196   1.227  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.401   2.763   2.919  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.843   1.458   0.683  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.308   0.139  -1.974  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.420  -4.217  -0.246  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.793  -4.926  -1.806  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.762  -3.440  -1.816  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.010  -1.946  -0.415  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.405  -0.179   0.369  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.953   2.371   1.072  1.00  0.00           H  
HETATM   40  H12 UNL     1      -7.406   0.913   0.134  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.125   1.708   0.617  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.932   0.828   1.000  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.774   1.836  -2.330  1.00  0.00           H  
HETATM   44  H16 UNL     1       2.922  -2.219  -1.558  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.224  -2.603  -0.911  1.00  0.00           H  
HETATM   46  H18 UNL     1       7.141  -1.813   0.314  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   21   33
CONECT    7    8
CONECT    8    9    9   20
CONECT    9   10   12
CONECT   10   11
CONECT   11   34   35   36
CONECT   12   13   13   37
CONECT   13   14   19
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   17   18
CONECT   18   40
CONECT   19   20   20   41
CONECT   20   21
CONECT   21   22   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

HMDB0301724
     RDKit          3D
5-8'-Benzofuran dehydrodiferulic acid
 46 48  0  0  0  0  0  0  0  0999 V2000
    4.8254    2.4216    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562    1.2414    1.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    0.3637    0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3463    0.5572    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057   -0.3540   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.1771   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -1.3943   -0.7903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -1.1188   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.9138   -0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -3.2169   -1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633   -3.9812   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -1.3592   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298   -0.0524    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357    0.4881    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7758    1.6907    0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1340    2.0906    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3475    3.2459    1.6702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1963    1.2250    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    0.6881    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8259    0.1743   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291    0.7781   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.0995   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303    3.1860   -0.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    2.1322   -2.0478 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -1.4707   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -1.7118   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -0.7785    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6381   -1.0154    0.6138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    2.2936    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    3.1957    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    2.7632    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429    1.4575    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    0.1391   -1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4200   -4.2171   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -4.9264   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -3.4397   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -1.9459   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4046   -0.1786    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9525    2.3708    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065    0.9130    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246    1.7078    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.8282    0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    1.8358   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -2.2192   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   -2.6030   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406   -1.8130    0.3140 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 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
 21  6  1  0
 20  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 19 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
5-[(1E)-2-Carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylate	Generator
5-8'-Benzofuran dehydrodiferulate	Generator

Chemical Formula

C₂₀H₁₈O₈

Average Molecular Weight

386.3521

Monoisotopic Molecular Weight

386.100167552

IUPAC Name

5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

Traditional Name

5-[(1E)-2-carboxyeth-1-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C2OC(C(C(O)=O)C2=CC(\C=C\C(O)=O)=C1)C1=CC=C(O)C(OC)=C1

InChI Identifier

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

InChI Key

JTHPLBUVRLOJBB-ZZXKWVIFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Neolignan skeleton
Coumaric acid or derivatives
Methoxyphenol
Benzofuran
Coumaran
Phenoxy compound
Methoxybenzene
Anisole
Styrene
Phenol ether
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Ether
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzofurans (CHEBI:86714 )

Ontology

Not Available

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	2.99	ALOGPS
logP	2.56	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-4.4	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	6	ChemAxon
Refractivity	98.11 m³·mol⁻¹	ChemAxon
Polarizability	38.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	191.485	32859911
AllCCS	[M+H-H2O]+	188.557	32859911
AllCCS	[M+Na]+	194.966	32859911
AllCCS	[M+NH4]+	194.19	32859911
AllCCS	[M-H]-	190.89	32859911
AllCCS	[M+Na-2H]-	190.859	32859911
AllCCS	[M+HCOO]-	190.978	32859911
DeepCCS	[M+H]+	192.038	30932474
DeepCCS	[M-H]-	189.68	30932474
DeepCCS	[M-2H]-	223.283	30932474
DeepCCS	[M+Na]+	198.419	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'-Benzofuran dehydrodiferulic acid 10V, Positive-QTOF	splash10-00ku-0109000000-ebc8f56ea1c1ea84d36d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Benzofuran dehydrodiferulic acid 20V, Positive-QTOF	splash10-00kg-0029000000-3664ea98e1815401683f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Benzofuran dehydrodiferulic acid 40V, Positive-QTOF	splash10-0ukd-0920000000-b1f0bf36cd27a24b9185	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Benzofuran dehydrodiferulic acid 10V, Negative-QTOF	splash10-000l-0009000000-22057ca24a2919b8f06b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Benzofuran dehydrodiferulic acid 20V, Negative-QTOF	splash10-002f-0019000000-1f31f869368215e10ac5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Benzofuran dehydrodiferulic acid 40V, Negative-QTOF	splash10-004i-0649000000-0e1a8db10bee85209b6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Benzofuran dehydrodiferulic acid 10V, Positive-QTOF	splash10-01b9-0009000000-edc4bb1c9270b9af3368	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Benzofuran dehydrodiferulic acid 20V, Positive-QTOF	splash10-00rj-0159000000-56deaf2703d1becd549f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Benzofuran dehydrodiferulic acid 40V, Positive-QTOF	splash10-002n-0359000000-59156418a7198905f74b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Benzofuran dehydrodiferulic acid 10V, Negative-QTOF	splash10-0002-0097000000-84f5023464256f7dc5e2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Benzofuran dehydrodiferulic acid 20V, Negative-QTOF	splash10-004i-0009000000-79dcced1c59f1aa064ed	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-8'-Benzofuran dehydrodiferulic acid 40V, Negative-QTOF	splash10-056r-0469000000-6b0bfcf7f57f4ab31be1	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

FDB000273

KNApSAcK ID

Not Available

Chemspider ID

4800495

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6079067

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'-Benzofuran dehydrodiferulic acid (HMDB0301724)

MOL for HMDB0301724 (5-8'-Benzofuran dehydrodiferulic acid)

3D MOL for HMDB0301724 (5-8'-Benzofuran dehydrodiferulic acid)

3D SDF for HMDB0301724 (5-8'-Benzofuran dehydrodiferulic acid)

3D-SDF for HMDB0301724 (5-8'-Benzofuran dehydrodiferulic acid)

PDB for HMDB0301724 (5-8'-Benzofuran dehydrodiferulic acid)

3D PDB for HMDB0301724 (5-8'-Benzofuran dehydrodiferulic acid)

SMILES for HMDB0301724 (5-8'-Benzofuran dehydrodiferulic acid)

INCHI for HMDB0301724 (5-8'-Benzofuran dehydrodiferulic acid)

Structure for HMDB0301724 (5-8'-Benzofuran dehydrodiferulic acid)

3D Structure for HMDB0301724 (5-8'-Benzofuran dehydrodiferulic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra