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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:38:57 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033876

Secondary Accession Numbers

HMDB33876

Metabolite Identification

Common Name

Dehydrodiferulic dilactone

Description

Dehydrodiferulic dilactone belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. Dehydrodiferulic dilactone has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make dehydrodiferulic dilactone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dehydrodiferulic dilactone.

Structure

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


  Mrv0541 05061307252D          

 28 31  0  0  0  0            999 V2000
    1.2300    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 25  1  1  0  0  0  0
 25 13  1  0  0  0  0
 26  2  1  0  0  0  0
 26 14  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END

HMDB0033876
     RDKit          3D
Dehydrodiferulic dilactone
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.9576    1.9514   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777    0.5888   -1.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -0.2628   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.1243   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.7623    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.4438    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -1.4420    1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.2203    2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -1.7423    3.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.2736    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -0.9235    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.0187    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    0.7314   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.6140   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    1.8069   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    2.7108   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.1054    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    1.3120    0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.6129    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    0.2256    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -1.7906   -0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -1.1633   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.4605   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -0.1530    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -2.0477   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -2.4732   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -1.5838   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475   -1.9895   -2.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    2.1330   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0055    2.2767   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    2.5590   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    1.1444    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    0.4861    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    0.6949    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.5406    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    0.5767   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    2.1791   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    2.8583   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515    1.0784    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    0.6519    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931   -0.4454    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -0.2983    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    0.8832   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -2.8041   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554   -3.4844   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6813   -2.0192   -2.7923 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 11 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
 24  6  1  0
 24 10  1  0
 20 12  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
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
M  END


  Mrv0541 05061307252D          

 28 31  0  0  0  0            999 V2000
    1.2300    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  2  0  0  0  0
 25  1  1  0  0  0  0
 25 13  1  0  0  0  0
 26  2  1  0  0  0  0
 26 14  1  0  0  0  0
 27 17  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 28 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033876

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC(=O)C2C(OC(=O)C12)C1=CC(OC)=C(O)C=C1

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

> <INCHI_KEY>
DNJFYRXUTBVKIJ-UHFFFAOYSA-N

> <FORMULA>
C20H18O8

> <MOLECULAR_WEIGHT>
386.3521

> <EXACT_MASS>
386.100167552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.39334995252856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1,4-dione

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.1008967253333335

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.210805447070088

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.608745457419047

> <JCHEM_PKA_STRONGEST_BASIC>
-4.590255705220803

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
94.7048

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-bis(4-hydroxy-3-methoxyphenyl)-tetrahydrofuro[3,4-c]furan-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033876
     RDKit          3D
Dehydrodiferulic dilactone
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.9576    1.9514   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777    0.5888   -1.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -0.2628   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.1243   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.7623    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.4438    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -1.4420    1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.2203    2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -1.7423    3.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.2736    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -0.9235    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.0187    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    0.7314   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.6140   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    1.8069   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    2.7108   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.1054    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    1.3120    0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.6129    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    0.2256    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -1.7906   -0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -1.1633   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.4605   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -0.1530    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -2.0477   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -2.4732   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -1.5838   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475   -1.9895   -2.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    2.1330   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0055    2.2767   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    2.5590   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    1.1444    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    0.4861    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    0.6949    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.5406    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    0.5767   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    2.1791   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    2.8583   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515    1.0784    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    0.6519    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931   -0.4454    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -0.2983    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    0.8832   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -2.8041   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554   -3.4844   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6813   -2.0192   -2.7923 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 11 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
 24  6  1  0
 24 10  1  0
 20 12  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
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 28 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.296   6.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.616  -7.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.912   1.785   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.982  -4.277   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.387   3.249   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.458  -5.741   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.375   2.609   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.555  -5.101   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.405   1.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.476  -3.956   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.357   4.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.428  -6.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.851   4.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.079  -6.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.833   5.859   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.904  -8.350   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.476   1.465   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.405  -3.956   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.820   5.218   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.109  -7.710   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.835  -1.246   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    5    9                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   12                                                       
CONECT    7    9   13                                                       
CONECT    8   10   14                                                       
CONECT    9    3    7   17                                                  
CONECT   10    4    8   18                                                  
CONECT   11    5   13   21                                                  
CONECT   12    6   14   22                                                  
CONECT   13    7   11   25                                                  
CONECT   14    8   12   26                                                  
CONECT   15   16   17   19                                                  
CONECT   16   15   18   20                                                  
CONECT   17    9   15   27                                                  
CONECT   18   10   16   28                                                  
CONECT   19   15   23   28                                                  
CONECT   20   16   24   27                                                  
CONECT   21   11                                                            
CONECT   22   12                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25    1   13                                                       
CONECT   26    2   14                                                       
CONECT   27   17   20                                                       
CONECT   28   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0033876
HETATM    1  C1  UNL     1      -5.958   1.951  -1.067  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.878   0.589  -1.441  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.862  -0.263  -1.034  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.826   0.124  -0.226  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.845  -0.762   0.147  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.700  -0.444   1.017  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.379  -1.442   1.924  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.076  -1.220   2.339  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.451  -1.742   3.341  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.599  -0.274   1.419  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.792  -0.923   0.767  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.727   0.019   0.161  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.489   0.731  -0.986  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.401   1.614  -1.514  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.610   1.807  -0.882  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.515   2.711  -1.442  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.890   1.105   0.280  1.00  0.00           C  
HETATM   18  O5  UNL     1       6.111   1.312   0.902  1.00  0.00           O  
HETATM   19  C14 UNL     1       6.434   0.613   2.093  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.959   0.226   0.790  1.00  0.00           C  
HETATM   21  O6  UNL     1       1.183  -1.791  -0.180  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.015  -1.163  -0.657  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.520  -1.461  -1.734  1.00  0.00           O  
HETATM   24  C17 UNL     1      -0.418  -0.153   0.304  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.950  -2.048  -0.328  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.973  -2.473  -1.140  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.976  -1.584  -1.525  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.948  -1.989  -2.297  1.00  0.00           O  
HETATM   29  H1  UNL     1      -5.558   2.133  -0.050  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.006   2.277  -1.100  1.00  0.00           H  
HETATM   31  H3  UNL     1      -5.333   2.559  -1.775  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.762   1.144   0.134  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.906   0.486   1.636  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.840   0.695   1.893  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.303  -1.541   1.521  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.546   0.577  -1.478  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.206   2.179  -2.427  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.404   2.858  -0.982  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.352   1.078   2.517  1.00  0.00           H  
HETATM   40  H12 UNL     1       5.601   0.652   2.828  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.593  -0.445   1.830  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.202  -0.298   1.681  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.410   0.883  -0.129  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.204  -2.804  -0.064  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.055  -3.484  -1.513  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.681  -2.019  -2.792  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   24   33
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   24   34
CONECT   11   12   21   35
CONECT   12   13   13   20
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   17
CONECT   16   38
CONECT   17   18   20   20
CONECT   18   19
CONECT   19   39   40   41
CONECT   20   42
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   43
CONECT   25   26   44
CONECT   26   27   27   45
CONECT   27   28
CONECT   28   46
END

HMDB0033876
     RDKit          3D
Dehydrodiferulic dilactone
 46 49  0  0  0  0  0  0  0  0999 V2000
   -5.9576    1.9514   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8777    0.5888   -1.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -0.2628   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    0.1243   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -0.7623    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.4438    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -1.4420    1.9242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.2203    2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512   -1.7423    3.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.2736    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -0.9235    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    0.0187    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890    0.7314   -0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    1.6140   -1.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6105    1.8069   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    2.7108   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.1054    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1109    1.3120    0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    0.6129    2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592    0.2256    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -1.7906   -0.1798 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155   -1.1633   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.4605   -1.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -0.1530    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -2.0477   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9732   -2.4732   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -1.5838   -1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9475   -1.9895   -2.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    2.1330   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0055    2.2767   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330    2.5590   -1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    1.1444    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056    0.4861    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399    0.6949    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027   -1.5406    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    0.5767   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    2.1791   -2.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    2.8583   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515    1.0784    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010    0.6519    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931   -0.4454    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -0.2983    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    0.8832   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -2.8041   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554   -3.4844   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6813   -2.0192   -2.7923 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  2  0
 11 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
 24  6  1  0
 24 10  1  0
 20 12  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
 16 38  1  0
 19 39  1  0
 19 40  1  0
 19 41  1  0
 20 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

Not Available

Chemical Formula

C₂₀H₁₈O₈

Average Molecular Weight

386.3521

Monoisotopic Molecular Weight

386.100167552

IUPAC Name

3,6-bis(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1,4-dione

Traditional Name

3,6-bis(4-hydroxy-3-methoxyphenyl)-tetrahydrofuro[3,4-c]furan-1,4-dione

CAS Registry Number

13962-76-0

SMILES

COC1=C(O)C=CC(=C1)C1OC(=O)C2C(OC(=O)C12)C1=CC(OC)=C(O)C=C1

InChI Identifier

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

InChI Key

DNJFYRXUTBVKIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan lactones

Sub Class

Not Available

Direct Parent

Lignan lactones

Alternative Parents

Substituents

Lignan lactone
Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Phenoxy compound
Anisole
Furofuran
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

lignan (CHEBI:86709 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033876)
Cell membrane (HMDB: HMDB0033876)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033876)

Source

Exogenous

Exogenous (HMDB: HMDB0033876)

Food

Food (HMDB: HMDB0033876)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Endogenous

Plant

Poaceae (HMDB: HMDB0033876)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033876)

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	24870 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	2.88	ALOGPS
logP	2.1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.7 m³·mol⁻¹	ChemAxon
Polarizability	37.39 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	189.807	31661259
DarkChem	[M-H]-	189.235	31661259
DeepCCS	[M-2H]-	220.049	30932474
DeepCCS	[M+Na]+	195.232	30932474
AllCCS	[M+H]+	191.8	32859911
AllCCS	[M+H-H2O]+	188.9	32859911
AllCCS	[M+NH4]+	194.6	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	192.2	32859911
AllCCS	[M+Na-2H]-	192.0	32859911
AllCCS	[M+HCOO]-	192.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.31 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7486 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.9 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1987.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	141.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	66.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	451.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	422.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	138.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	843.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	371.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1140.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	271.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	300.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	224.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	78.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydrodiferulic dilactone	COC1=C(O)C=CC(=C1)C1OC(=O)C2C(OC(=O)C12)C1=CC(OC)=C(O)C=C1	5205.9	Standard polar	33892256
Dehydrodiferulic dilactone	COC1=C(O)C=CC(=C1)C1OC(=O)C2C(OC(=O)C12)C1=CC(OC)=C(O)C=C1	3277.0	Standard non polar	33892256
Dehydrodiferulic dilactone	COC1=C(O)C=CC(=C1)C1OC(=O)C2C(OC(=O)C12)C1=CC(OC)=C(O)C=C1	3593.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydrodiferulic dilactone,1TMS,isomer #1	COC1=CC(C2OC(=O)C3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OC(=O)C23)=CC=C1O	3543.8	Semi standard non polar	33892256
Dehydrodiferulic dilactone,2TMS,isomer #1	COC1=CC(C2OC(=O)C3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OC(=O)C23)=CC=C1O[Si](C)(C)C	3517.5	Semi standard non polar	33892256
Dehydrodiferulic dilactone,1TBDMS,isomer #1	COC1=CC(C2OC(=O)C3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OC(=O)C23)=CC=C1O	3829.7	Semi standard non polar	33892256
Dehydrodiferulic dilactone,2TBDMS,isomer #1	COC1=CC(C2OC(=O)C3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OC(=O)C23)=CC=C1O[Si](C)(C)C(C)(C)C	4060.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrodiferulic dilactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-0923000000-656ab2b02a0a0651c23f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrodiferulic dilactone GC-MS (2 TMS) - 70eV, Positive	splash10-05fr-1191320000-4d4aed020a332249d468	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydrodiferulic dilactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 10V, Positive-QTOF	splash10-000i-0109000000-3b2d174ec2d5f39a445a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 20V, Positive-QTOF	splash10-000i-0119000000-8ae00deab42d273cd70b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 40V, Positive-QTOF	splash10-0uk9-0900000000-7929ecee5842f77703df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 10V, Negative-QTOF	splash10-000i-0009000000-62c361ca3913caf56168	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 20V, Negative-QTOF	splash10-000i-0009000000-3ce4a2d99d5857114b67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 40V, Negative-QTOF	splash10-0abj-0936000000-0f3921768ad8368ee1e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 10V, Negative-QTOF	splash10-000i-0009000000-aa7b6e6005c5fbeadf5d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 20V, Negative-QTOF	splash10-052s-0296000000-19eee765805c64019d67	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 40V, Negative-QTOF	splash10-0541-1395000000-68a2f47a2682f7c9469e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 10V, Positive-QTOF	splash10-000i-0009000000-67d41a0aa2404c067a57	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 20V, Positive-QTOF	splash10-000i-0239000000-40c98b585920d6a6aefb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydrodiferulic dilactone 40V, Positive-QTOF	splash10-0079-1839000000-a976508541a3e0641734	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012069

KNApSAcK ID

Not Available

Chemspider ID

2935494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3703882

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839011

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Dehydrodiferulic dilactone (HMDB0033876)

MOL for HMDB0033876 (Dehydrodiferulic dilactone)

3D MOL for HMDB0033876 (Dehydrodiferulic dilactone)

3D SDF for HMDB0033876 (Dehydrodiferulic dilactone)

3D-SDF for HMDB0033876 (Dehydrodiferulic dilactone)

PDB for HMDB0033876 (Dehydrodiferulic dilactone)

3D PDB for HMDB0033876 (Dehydrodiferulic dilactone)

SMILES for HMDB0033876 (Dehydrodiferulic dilactone)

INCHI for HMDB0033876 (Dehydrodiferulic dilactone)

Structure for HMDB0033876 (Dehydrodiferulic dilactone)

3D Structure for HMDB0033876 (Dehydrodiferulic dilactone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra