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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:28 UTC

Update Date

2022-03-07 02:53:27 UTC

HMDB ID

HMDB0032734

Secondary Accession Numbers

HMDB32734

Metabolite Identification

Common Name

9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan

Description

9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety. 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan has been detected, but not quantified in, herbs and spices. This could make 9-hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan.

Structure

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


  Mrv0541 05061306392D          

 27 30  0  0  0  0            999 V2000
   -2.1373   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -1.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    2.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -1.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -0.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    2.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0032734
     RDKit          3D
9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.1899    1.0886    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.8072    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    0.5068    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    0.4587    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    0.1581    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -0.1025    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -0.4291    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.7698   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    1.8436    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    2.0605    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    0.7658    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -0.0129    2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    0.4721   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -0.8977   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -1.0336   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -1.4858    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -1.6306    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480   -1.3144   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -0.8583   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534   -0.7206   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284   -0.6196   -2.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6407   -0.4665   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332   -1.3473   -0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -0.0528   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    0.2464   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.2947   -2.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.0195   -3.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    0.3574    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8696    2.0977    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615    1.1259    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420    0.6717    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    0.1217    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -1.0500    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -1.1013   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    1.1750   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734    1.6308    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    2.8264    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    0.8467    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.9439    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    1.2687   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.6107    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -1.1380   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -1.7529    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7726   -1.9877    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -0.3629   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7841    0.5836   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5030   -0.8480   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.2573   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.9999   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    0.7318   -3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0953   -4.3104 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  2  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 13  8  1  0
 20 15  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
M  END


  Mrv0541 05061306392D          

 27 30  0  0  0  0            999 V2000
   -2.1373   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -1.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -1.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    1.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    2.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.6605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145    0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -0.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -1.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518   -0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -0.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    2.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032734

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC2COC(O)C2CC2=CC=C3OCOC3=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3

> <INCHI_KEY>
VHLUROMCVXTWNM-UHFFFAOYSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.4117

> <EXACT_MASS>
372.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.25690735521306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.246354091333334

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.165547711974973

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036074330776181

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
98.6671

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032734
     RDKit          3D
9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.1899    1.0886    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.8072    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    0.5068    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    0.4587    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    0.1581    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -0.1025    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -0.4291    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.7698   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    1.8436    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    2.0605    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    0.7658    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -0.0129    2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    0.4721   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -0.8977   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -1.0336   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -1.4858    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -1.6306    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480   -1.3144   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -0.8583   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534   -0.7206   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284   -0.6196   -2.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6407   -0.4665   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332   -1.3473   -0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -0.0528   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    0.2464   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.2947   -2.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.0195   -3.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    0.3574    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8696    2.0977    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615    1.1259    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420    0.6717    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    0.1217    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -1.0500    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -1.1013   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    1.1750   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734    1.6308    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    2.8264    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    0.8467    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.9439    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    1.2687   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.6107    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -1.1380   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -1.7529    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7726   -1.9877    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -0.3629   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7841    0.5836   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5030   -0.8480   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.2573   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.9999   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    0.7318   -3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0953   -4.3104 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  2  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25  3  1  0
 13  8  1  0
 20 15  1  0
 23 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 24 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  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      -3.990  -2.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.323  -3.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.657  -2.477   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.122  -2.953   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.190   3.178   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.654   3.654   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.974   5.161   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.263   3.100   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.799   2.624   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.479   1.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.014   0.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.869   1.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.405   1.196   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.085  -0.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.115  -1.455   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.345  -2.788   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.306  -3.499   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.161  -2.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.322  -0.937   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.656  -0.167   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.990  -0.937   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.323  -0.167   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.657  -0.937   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.122  -0.461   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.439   5.636   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.583   4.606   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.027  -1.707   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3   27                                                       
CONECT    5    6   12                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6   25                                                       
CONECT    8    9   26                                                       
CONECT    9    6    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    5   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   18                                                       
CONECT   17   18                                                            
CONECT   18   16   17   19                                                  
CONECT   19   14   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21    1   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23    3   22   24                                                  
CONECT   24   23   27                                                       
CONECT   25    7                                                            
CONECT   26    8                                                            
CONECT   27    4   24                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0032734
HETATM    1  C1  UNL     1       7.190   1.089   1.262  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.430   0.807   0.086  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.077   0.507   0.165  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.382   0.459   1.353  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.042   0.158   1.396  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.369  -0.102   0.232  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.910  -0.429   0.182  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.065   0.770  -0.030  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.159   1.844   1.009  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.141   2.061   1.483  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.739   0.766   1.423  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.011  -0.013   2.294  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.415   0.472  -0.050  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.784  -0.898  -0.478  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.254  -1.034  -0.465  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.890  -1.486   0.659  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.268  -1.631   0.732  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.048  -1.314  -0.355  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.422  -0.858  -1.493  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.053  -0.721  -1.548  1.00  0.00           C  
HETATM   21  O4  UNL     1      -6.428  -0.620  -2.416  1.00  0.00           O  
HETATM   22  C18 UNL     1      -7.641  -0.467  -1.705  1.00  0.00           C  
HETATM   23  O5  UNL     1      -7.433  -1.347  -0.601  1.00  0.00           O  
HETATM   24  C19 UNL     1       3.072  -0.053  -0.957  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.416   0.246  -1.023  1.00  0.00           C  
HETATM   26  O6  UNL     1       5.118   0.295  -2.226  1.00  0.00           O  
HETATM   27  C21 UNL     1       4.390   0.019  -3.410  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.947   0.357   2.080  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.870   2.098   1.601  1.00  0.00           H  
HETATM   30  H3  UNL     1       8.262   1.126   1.062  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.942   0.672   2.276  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.524   0.122   2.348  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.667  -1.050   1.053  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.764  -1.101  -0.714  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.308   1.175  -1.042  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.773   1.631   1.876  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.475   2.826   0.562  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.805   0.847   1.613  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.310  -0.944   2.397  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.908   1.269  -0.634  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.375  -1.611   0.297  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.345  -1.138  -1.463  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.350  -1.753   1.538  1.00  0.00           H  
HETATM   44  H17 UNL     1      -5.773  -1.988   1.620  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.548  -0.363  -2.438  1.00  0.00           H  
HETATM   46  H19 UNL     1      -7.784   0.584  -1.365  1.00  0.00           H  
HETATM   47  H20 UNL     1      -8.503  -0.848  -2.282  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.562  -0.257  -1.912  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.932  -1.000  -3.389  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.552   0.732  -3.566  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.029   0.095  -4.310  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   24
CONECT    7    8   33   34
CONECT    8    9   13   35
CONECT    9   10   36   37
CONECT   10   11
CONECT   11   12   13   38
CONECT   12   39
CONECT   13   14   40
CONECT   14   15   41   42
CONECT   15   16   16   20
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   23
CONECT   19   20   20   21
CONECT   20   45
CONECT   21   22
CONECT   22   23   46   47
CONECT   24   25   25   48
CONECT   25   26
CONECT   26   27
CONECT   27   49   50   51
END

HMDB0032734
     RDKit          3D
9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan
 51 54  0  0  0  0  0  0  0  0999 V2000
    7.1899    1.0886    1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    0.8072    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0773    0.5068    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    0.4587    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    0.1581    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -0.1025    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -0.4291    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    0.7698   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    1.8436    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1412    2.0605    1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    0.7658    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -0.0129    2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    0.4721   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839   -0.8977   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -1.0336   -0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -1.4858    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -1.6306    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0480   -1.3144   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4216   -0.8583   -1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0534   -0.7206   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4284   -0.6196   -2.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6407   -0.4665   -1.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4332   -1.3473   -0.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -0.0528   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    0.2464   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    0.2947   -2.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.0195   -3.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    0.3574    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8696    2.0977    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615    1.1259    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420    0.6717    2.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    0.1217    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -1.0500    1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -1.1013   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    1.1750   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734    1.6308    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    2.8264    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    0.8467    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.9439    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    1.2687   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3748   -1.6107    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -1.1380   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502   -1.7529    1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7726   -1.9877    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5481   -0.3629   -2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7841    0.5836   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5030   -0.8480   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621   -0.2573   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.9999   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524    0.7318   -3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0953   -4.3104 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  2  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3',4'-Dimethoxy-3',4'-desmethylenecubebin	HMDB

Chemical Formula

C₂₁H₂₄O₆

Average Molecular Weight

372.4117

Monoisotopic Molecular Weight

372.1572885

IUPAC Name

3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

Traditional Name

3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol

CAS Registry Number

67533-86-2

SMILES

COC1=CC=C(CC2COC(O)C2CC2=CC=C3OCOC3=C2)C=C1OC

InChI Identifier

InChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3

InChI Key

VHLUROMCVXTWNM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactols. These are lignan compounds containing a 3,4-dibenzyloxolan-2-ol moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactols

Alternative Parents

Substituents

Dibenzylbutyrolactol
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Hemiacetal
Ether
Organoheterocyclic compound
Acetal
Oxacycle
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032734)

Cellular substructure

Membrane (HMDB: HMDB0032734)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032734)

Source

Exogenous

Food

Food (HMDB: HMDB0032734)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0032734)

Not Available

Nutrient (HMDB: HMDB0032734)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	66 °C	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
Water Solubility	0.0074 g/L	ALOGPS
logP	2.51	ALOGPS
logP	3.25	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.67 m³·mol⁻¹	ChemAxon
Polarizability	39.26 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	187.825	31661259
DarkChem	[M-H]-	190.44	31661259
DeepCCS	[M+H]+	182.504	30932474
DeepCCS	[M-H]-	180.146	30932474
DeepCCS	[M-2H]-	214.348	30932474
DeepCCS	[M+Na]+	190.046	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	187.9	32859911
AllCCS	[M+NH4]+	193.8	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	193.8	32859911
AllCCS	[M+Na-2H]-	193.9	32859911
AllCCS	[M+HCOO]-	194.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan	COC1=CC=C(CC2COC(O)C2CC2=CC=C3OCOC3=C2)C=C1OC	4010.8	Standard polar	33892256
9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan	COC1=CC=C(CC2COC(O)C2CC2=CC=C3OCOC3=C2)C=C1OC	2966.8	Standard non polar	33892256
9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan	COC1=CC=C(CC2COC(O)C2CC2=CC=C3OCOC3=C2)C=C1OC	3053.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan,1TMS,isomer #1	COC1=CC=C(CC2COC(O[Si](C)(C)C)C2CC2=CC=C3OCOC3=C2)C=C1OC	3004.5	Semi standard non polar	33892256
9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan,1TBDMS,isomer #1	COC1=CC=C(CC2COC(O[Si](C)(C)C(C)(C)C)C2CC2=CC=C3OCOC3=C2)C=C1OC	3249.0	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 - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan GC-MS (Non-derivatized) - 70eV, Positive	splash10-06rl-0916000000-128219085b9aa5348aed	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan GC-MS (1 TMS) - 70eV, Positive	splash10-002r-6913300000-02ccbd5aa50f2b3cf746	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 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 - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 10V, Positive-QTOF	splash10-00di-0119000000-e7e446d6877fa50ebd0a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 20V, Positive-QTOF	splash10-004i-0749000000-160555fb646dfb15c6ed	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 40V, Positive-QTOF	splash10-0uxs-1910000000-fed7c4fca08b78be26d1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 10V, Negative-QTOF	splash10-00di-0009000000-aa46271b9db8ecd4754b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 20V, Negative-QTOF	splash10-00fr-0109000000-94caf38a15b8cfd0cb12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 40V, Negative-QTOF	splash10-0o9a-1297000000-284e832a3608f702da7b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 10V, Negative-QTOF	splash10-00di-0009000000-aabb3a4c247b2bbbc2b6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 20V, Negative-QTOF	splash10-022c-0009000000-2aca50cc15796c0d8552	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 40V, Negative-QTOF	splash10-0007-4695000000-277c5a17cd109b7541fc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 10V, Positive-QTOF	splash10-05fr-0009000000-81a03e4414444b235e5c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 20V, Positive-QTOF	splash10-000i-0907000000-4a6aa2d9b2a8c81f4bfb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan 40V, Positive-QTOF	splash10-002u-4819000000-917ae03204ded77a1f84	2021-09-24	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

FDB010695

KNApSAcK ID

Not Available

Chemspider ID

35013478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14137606

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

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

Showing metabocard for 9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan (HMDB0032734)

MOL for HMDB0032734 (9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan)

3D MOL for HMDB0032734 (9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan)

3D SDF for HMDB0032734 (9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan)

3D-SDF for HMDB0032734 (9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan)

PDB for HMDB0032734 (9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan)

3D PDB for HMDB0032734 (9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan)

SMILES for HMDB0032734 (9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan)

INCHI for HMDB0032734 (9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan)

Structure for HMDB0032734 (9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan)

3D Structure for HMDB0032734 (9-Hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra