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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:25:31 UTC

Update Date

2021-09-24 02:25:31 UTC

HMDB ID

HMDB0303508

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan

Description

4,4'-dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan, also known as 34-divanillyltetrahydrofuran or dv-tetrahydrofuran, is a member of the class of compounds known as 9,9'-epoxylignans. 9,9'-epoxylignans are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group). 4,4'-dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 4,4'-dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan can be found in sesame, which makes 4,4'-dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan a potential biomarker for the consumption of this food product.

Structure

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

  Mrv1652309271714102D          

 25 27  0  0  0  0            999 V2000
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0303508
     RDKit          3D
4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan
 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.8701    1.5440   -2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    0.3348   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -0.3909   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    0.0984   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -0.5948   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -0.0403   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.8074    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    0.1475    2.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    0.9986    3.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    2.1784    2.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    1.5610    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.8739    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -0.0802    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.4337    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -2.3085    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -1.8576   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -2.7859   -1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -0.4977   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -0.0686   -2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    1.3285   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    0.3764   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -1.7867    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -2.2959    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -1.5865   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -2.0884   -0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    1.4128   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354    2.0759   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    2.2426   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.0225   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    0.5413   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -0.9068   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.6259    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -0.0523    2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -0.8289    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.8212    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    2.6651    3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    2.4240    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    1.6808    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    0.4062    2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -1.8283    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -3.3661    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -2.4333   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    1.8171   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214    1.8106   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    1.5637   -2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    1.4259   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -2.3506    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393   -3.2392    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545   -2.9631   -0.1958 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 11  7  1  0
 21 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
M  END

  Mrv1652309271714102D          

 25 27  0  0  0  0            999 V2000
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -1.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277    0.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    0.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 13 21  1  0  0  0  0
  5 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303508

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2COCC2CC2=CC(OC)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3

> <INCHI_KEY>
ROGUIJKVZZROIQ-UHFFFAOYSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.4016

> <EXACT_MASS>
344.162373878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.55268852002807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.4945646550000005

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.565218757570122

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963158766241396

> <JCHEM_PKA_STRONGEST_BASIC>
-3.99839946144319

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
95.7769

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-divanillyltetrahydrofuran

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303508
     RDKit          3D
4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan
 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.8701    1.5440   -2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    0.3348   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -0.3909   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    0.0984   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -0.5948   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -0.0403   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.8074    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    0.1475    2.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    0.9986    3.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    2.1784    2.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    1.5610    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.8739    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -0.0802    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.4337    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -2.3085    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -1.8576   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -2.7859   -1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -0.4977   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -0.0686   -2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    1.3285   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    0.3764   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -1.7867    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -2.2959    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -1.5865   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -2.0884   -0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    1.4128   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354    2.0759   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    2.2426   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.0225   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    0.5413   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -0.9068   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.6259    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -0.0523    2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -0.8289    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.8212    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    2.6651    3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    2.4240    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    1.6808    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    0.4062    2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -1.8283    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -3.3661    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -2.4333   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    1.8171   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214    1.8106   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    1.5637   -2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    1.4259   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -2.3506    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393   -3.2392    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545   -2.9631   -0.1958 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 11  7  1  0
 21 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
M  END

HEADER    PROTEIN                                 27-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-17         0                                  
HETATM    1  C   UNK     0      10.470  -0.115   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.137  -0.885   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.803  -0.115   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.469  -0.885   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.572  -4.795   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.014   0.634   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.478   1.110   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.623   0.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.131   1.665   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.189   3.171   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.595   1.189   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.916  -0.318   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.137   2.195   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   13                                                       
CONECT   22    5   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    3   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0303508
HETATM    1  C1  UNL     1      -4.870   1.544  -2.502  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.190   0.335  -1.884  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.259  -0.391  -1.170  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.975   0.098  -1.068  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.007  -0.595  -0.361  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.600  -0.040  -0.260  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.550   0.807   0.931  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.842   0.147   2.258  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.321   0.999   3.231  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.100   2.178   2.611  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.679   1.561   1.277  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.900   0.874   1.712  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.569  -0.080   0.856  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.421  -1.434   0.995  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.082  -2.309   0.148  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.899  -1.858  -0.851  1.00  0.00           C  
HETATM   17  O3  UNL     1       4.544  -2.786  -1.680  1.00  0.00           O  
HETATM   18  C15 UNL     1       4.060  -0.498  -1.005  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.897  -0.069  -2.028  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.062   1.329  -2.187  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.404   0.376  -0.164  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.329  -1.787   0.246  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.603  -2.296   0.158  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.562  -1.586  -0.555  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.846  -2.088  -0.650  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.350   1.413  -3.490  1.00  0.00           H  
HETATM   27  H2  UNL     1      -5.835   2.076  -2.749  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.290   2.243  -1.865  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.690   1.023  -1.528  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.467   0.541  -1.196  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.046  -0.907  -0.183  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.369   1.626   0.876  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.923  -0.052   2.403  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.328  -0.829   2.303  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.766   2.821   2.370  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.911   2.665   3.164  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.868   2.424   0.584  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.654   1.681   2.028  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.678   0.406   2.740  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.770  -1.828   1.793  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.913  -3.366   0.323  1.00  0.00           H  
HETATM   42  H17 UNL     1       5.157  -2.433  -2.429  1.00  0.00           H  
HETATM   43  H18 UNL     1       5.332   1.817  -1.207  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.121   1.811  -2.521  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.848   1.564  -2.934  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.535   1.426  -0.291  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.584  -2.351   0.807  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.839  -3.239   0.644  1.00  0.00           H  
HETATM   49  H24 UNL     1      -6.055  -2.963  -0.196  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   29
CONECT    5    6   22   22
CONECT    6    7   30   31
CONECT    7    8   11   32
CONECT    8    9   33   34
CONECT    9   10
CONECT   10   11   35   36
CONECT   11   12   37
CONECT   12   13   38   39
CONECT   13   14   14   21
CONECT   14   15   40
CONECT   15   16   16   41
CONECT   16   17   18
CONECT   17   42
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   43   44   45
CONECT   21   46
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   25
CONECT   25   49
END

HMDB0303508
     RDKit          3D
4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan
 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.8701    1.5440   -2.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1900    0.3348   -1.8842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2586   -0.3909   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9750    0.0984   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -0.5948   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -0.0403   -0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    0.8074    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    0.1475    2.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    0.9986    3.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    2.1784    2.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6793    1.5610    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8999    0.8739    1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -0.0802    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.4337    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -2.3085    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -1.8576   -0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -2.7859   -1.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602   -0.4977   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -0.0686   -2.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619    1.3285   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042    0.3764   -0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3286   -1.7867    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -2.2959    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -1.5865   -0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -2.0884   -0.6501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    1.4128   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8354    2.0759   -2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903    2.2426   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    1.0225   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    0.5413   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -0.9068   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.6259    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -0.0523    2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -0.8289    2.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    2.8212    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9108    2.6651    3.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    2.4240    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    1.6808    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    0.4062    2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -1.8283    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -3.3661    0.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -2.4333   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321    1.8171   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214    1.8106   -2.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    1.5637   -2.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    1.4259   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -2.3506    0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393   -3.2392    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545   -2.9631   -0.1958 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  5 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24  3  1  0
 11  7  1  0
 21 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DV-Tetrahydrofuran	MeSH
34-Divanillyltetrahydrofuran	ChEMBL

Chemical Formula

C₂₀H₂₄O₅

Average Molecular Weight

344.4016

Monoisotopic Molecular Weight

344.162373878

IUPAC Name

4-({4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl}methyl)-2-methoxyphenol

Traditional Name

3,4-divanillyltetrahydrofuran

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2COCC2CC2=CC(OC)=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3

InChI Key

ROGUIJKVZZROIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group).

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

9,9'-epoxylignans

Alternative Parents

Substituents

9,9p-epoxylignan
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Oxacycle
Dialkyl ether
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303508)

Food

Herb and spice

Oilseed crop

Sesame (FooDB: FOOD00170)

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	3.13	ALOGPS
logP	3.49	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.96	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.78 m³·mol⁻¹	ChemAxon
Polarizability	36.55 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]+	184.082	32859911
AllCCS	[M+H-H2O]+	180.834	32859911
AllCCS	[M+Na]+	187.954	32859911
AllCCS	[M+NH4]+	187.09	32859911
AllCCS	[M-H]-	187.794	32859911
AllCCS	[M+Na-2H]-	187.916	32859911
AllCCS	[M+HCOO]-	188.2	32859911
DeepCCS	[M+H]+	177.191	30932474
DeepCCS	[M-H]-	174.749	30932474
DeepCCS	[M-2H]-	209.032	30932474
DeepCCS	[M+Na]+	185.322	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 - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 10V, Positive-QTOF	splash10-0002-0139000000-9b5cde4bdf7750c5f538	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 20V, Positive-QTOF	splash10-000b-0879000000-3b04e08fed00e3aafa49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 40V, Positive-QTOF	splash10-01p9-0911000000-2a01f7a82cef2ecc7468	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 10V, Negative-QTOF	splash10-0006-0009000000-8a090c10c263b1176068	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 20V, Negative-QTOF	splash10-0006-0019000000-5fccac7ae6f12bd47486	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 40V, Negative-QTOF	splash10-0002-0293000000-583163ff7f6c6d498d67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 10V, Negative-QTOF	splash10-0006-0009000000-3b82d92714c6cc6bd1b1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 20V, Negative-QTOF	splash10-01r6-0129000000-16b803836bfc9d2db851	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 40V, Negative-QTOF	splash10-0006-0579000000-f8394aee62e6aee8f6ca	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 10V, Positive-QTOF	splash10-0002-0029000000-4dc0fc2b0cfae72a1999	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 20V, Positive-QTOF	splash10-002b-0539000000-d91961b5f691b33fd44d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan 40V, Positive-QTOF	splash10-0abi-1393000000-d71da85d5e62bafef184	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

FDB015354

KNApSAcK ID

Not Available

Chemspider ID

158474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

182210

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 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan (HMDB0303508)

MOL for HMDB0303508 (4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan)

3D MOL for HMDB0303508 (4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan)

3D SDF for HMDB0303508 (4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan)

3D-SDF for HMDB0303508 (4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan)

PDB for HMDB0303508 (4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan)

3D PDB for HMDB0303508 (4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan)

SMILES for HMDB0303508 (4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan)

INCHI for HMDB0303508 (4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan)

Structure for HMDB0303508 (4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan)

3D Structure for HMDB0303508 (4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra