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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 16:45:11 UTC

Update Date

2021-09-22 16:45:12 UTC

HMDB ID

HMDB0301736

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Hydroxymatairesinol

Description

7-hydroxymatairesinol is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. 7-hydroxymatairesinol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 7-hydroxymatairesinol can be found in sesame, which makes 7-hydroxymatairesinol a potential biomarker for the consumption of this food product. Hydroxymatairesinol (HMR) is a lignan found in Norway spruce (Picea abies). It is an enterolactone precursor with anticancer activities. In rats, HMR decreased the volume of induced tumours and stabilised established tumours, as well as preventing the development of new tumours. It has also shown anti-oxidant properties in vitro .

Structure

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


  Mrv1652309251717012D          

 27 29  0  0  1  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  1  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
    1.1393   -3.2361    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
   -0.0284   -2.0811    0.0000 O   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
    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
    1.4678    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.9340    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
  7  6  1  1  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  2  0  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 15 23  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0301736
     RDKit          3D
7-Hydroxymatairesinol
 49 51  0  0  0  0  0  0  0  0999 V2000
   -6.0315    0.5719    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233   -0.1948    1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742   -0.4364    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    0.1035    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -0.1093   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    0.4821   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -0.4307    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5279   -1.7582   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -1.5445   -1.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -0.3228   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    0.2377   -2.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    0.1948   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -0.2227    1.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0006    0.2232    2.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.4766    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    1.8429    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.5106    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.8407    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.5089    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.4763    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330   -0.2239   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812   -1.6079   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.1912    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -0.8944   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.4389   -2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -1.2197   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958   -1.7697   -1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -0.0469    2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.4337    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    1.0369    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    0.7244    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    1.4196   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.7895   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.5350    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -2.4294    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -2.2363   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    1.2789   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -1.3006    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    0.8502    2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    2.3979    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    3.5810    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566    3.5101    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -2.1809    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992   -2.0129   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -1.8322   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -1.2624    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -1.0987   -2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -2.0484   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601   -2.3406   -1.9536 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 12  7  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  1
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END


  Mrv1652309251717012D          

 27 29  0  0  1  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  1  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
    1.1393   -3.2361    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
   -0.0284   -2.0811    0.0000 O   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
    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
    1.4678    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    0.9340    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
  7  6  1  1  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  2  0  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 15 23  1  0  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301736

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C[C@H]2COC(=O)C2[C@H](O)C2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18-19,21-23H,7,10H2,1-2H3/t13-,18?,19+/m0/s1

> <INCHI_KEY>
ZZSOKNNVDKKSDE-LPHKOSDUSA-N

> <FORMULA>
C20H22O7

> <MOLECULAR_WEIGHT>
374.3845

> <EXACT_MASS>
374.136553058

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31823893306013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-3-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.216878904

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.229591133567673

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626846763883268

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2736705554452

> <JCHEM_POLAR_SURFACE_AREA>
105.45

> <JCHEM_REFRACTIVITY>
96.9959

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-3-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301736
     RDKit          3D
7-Hydroxymatairesinol
 49 51  0  0  0  0  0  0  0  0999 V2000
   -6.0315    0.5719    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233   -0.1948    1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742   -0.4364    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    0.1035    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -0.1093   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    0.4821   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -0.4307    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5279   -1.7582   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -1.5445   -1.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -0.3228   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    0.2377   -2.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    0.1948   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -0.2227    1.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0006    0.2232    2.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.4766    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    1.8429    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.5106    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.8407    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.5089    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.4763    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330   -0.2239   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812   -1.6079   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.1912    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -0.8944   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.4389   -2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -1.2197   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958   -1.7697   -1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -0.0469    2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.4337    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    1.0369    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    0.7244    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    1.4196   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.7895   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.5350    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -2.4294    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -2.2363   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    1.2789   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -1.3006    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    0.8502    2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    2.3979    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    3.5810    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566    3.5101    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -2.1809    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992   -2.0129   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -1.8322   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -1.2624    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -1.0987   -2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -2.0484   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601   -2.3406   -1.9536 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 12  7  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  1
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 25-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-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  O   UNK     0       2.127  -6.041   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.091  -2.854   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.053  -3.885   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.771  -1.348   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.693  -0.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.014   0.634   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  O   UNK     0       2.740   2.219   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.204   1.743   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.916  -0.318   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.803   1.425   0.000  0.00  0.00           C+0
HETATM   27  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   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   15                                                       
CONECT   24    5   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    3   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0301736
HETATM    1  C1  UNL     1      -6.032   0.572   2.146  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.223  -0.195   1.001  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.274  -0.436   0.020  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.011   0.103   0.131  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.028  -0.109  -0.824  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.671   0.482  -0.689  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.718  -0.431   0.067  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.528  -1.758  -0.595  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.453  -1.544  -1.592  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.079  -0.323  -1.412  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.863   0.238  -2.238  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.669   0.195  -0.101  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.592  -0.223   1.013  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.001   0.223   2.211  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.893   0.477   0.775  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.987   1.843   0.955  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.185   2.511   0.740  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.323   1.841   0.340  1.00  0.00           C  
HETATM   19  O5  UNL     1       6.527   2.509   0.124  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.225   0.476   0.162  1.00  0.00           C  
HETATM   21  O6  UNL     1       6.333  -0.224  -0.234  1.00  0.00           O  
HETATM   22  C16 UNL     1       6.281  -1.608  -0.428  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.023  -0.191   0.378  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.370  -0.894  -1.905  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.640  -1.439  -2.020  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.609  -1.220  -1.064  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.896  -1.770  -1.177  1.00  0.00           O  
HETATM   28  H1  UNL     1      -5.663  -0.047   2.989  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.371   1.434   1.919  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.030   1.037   2.396  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.713   0.724   0.970  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.731   1.420  -0.061  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.274   0.790  -1.654  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.984  -0.535   1.118  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.043  -2.429   0.164  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.437  -2.236  -0.958  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.531   1.279  -0.075  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.735  -1.301   1.089  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.600   0.850   2.701  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.113   2.398   1.268  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.253   3.581   0.883  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.557   3.510   0.266  1.00  0.00           H  
HETATM   43  H16 UNL     1       6.122  -2.181   0.509  1.00  0.00           H  
HETATM   44  H17 UNL     1       7.199  -2.013  -0.892  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.439  -1.832  -1.132  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.935  -1.262   0.241  1.00  0.00           H  
HETATM   47  H20 UNL     1      -2.635  -1.099  -2.695  1.00  0.00           H  
HETATM   48  H21 UNL     1      -4.875  -2.048  -2.879  1.00  0.00           H  
HETATM   49  H22 UNL     1      -7.160  -2.341  -1.954  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   26
CONECT    4    5   31
CONECT    5    6   24   24
CONECT    6    7   32   33
CONECT    7    8   12   34
CONECT    8    9   35   36
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   37
CONECT   13   14   15   38
CONECT   14   39
CONECT   15   16   16   23
CONECT   16   17   40
CONECT   17   18   18   41
CONECT   18   19   20
CONECT   19   42
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   43   44   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   26   26   48
CONECT   26   27
CONECT   27   49
END

HMDB0301736
     RDKit          3D
7-Hydroxymatairesinol
 49 51  0  0  0  0  0  0  0  0999 V2000
   -6.0315    0.5719    2.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233   -0.1948    1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742   -0.4364    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0110    0.1035    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -0.1093   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    0.4821   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -0.4307    0.0671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5279   -1.7582   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -1.5445   -1.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -0.3228   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    0.2377   -2.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    0.1948   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -0.2227    1.0129 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0006    0.2232    2.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.4766    0.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    1.8429    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.5106    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.8407    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.5089    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    0.4763    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3330   -0.2239   -0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812   -1.6079   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.1912    0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -0.8944   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.4389   -2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6089   -1.2197   -1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958   -1.7697   -1.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -0.0469    2.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    1.4337    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    1.0369    2.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7133    0.7244    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    1.4196   -0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    0.7895   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9839   -0.5350    1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0432   -2.4294    0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -2.2363   -0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    1.2789   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7346   -1.3006    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    0.8502    2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132    2.3979    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    3.5810    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566    3.5101    0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -2.1809    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992   -2.0129   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390   -1.8322   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -1.2624    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354   -1.0987   -2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752   -2.0484   -2.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1601   -2.3406   -1.9536 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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  5 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26  3  1  0
 12  7  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  1
 14 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₇

Average Molecular Weight

374.3845

Monoisotopic Molecular Weight

374.136553058

IUPAC Name

(4R)-3-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Traditional Name

(4R)-3-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(C[C@H]2COC(=O)C2[C@H](O)C2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C20H22O7/c1-25-16-8-11(3-5-14(16)21)7-13-10-27-20(24)18(13)19(23)12-4-6-15(22)17(9-12)26-2/h3-6,8-9,13,18-19,21-23H,7,10H2,1-2H3/t13-,18?,19+/m0/s1

InChI Key

ZZSOKNNVDKKSDE-LPHKOSDUSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Aromatic alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301736)

Food

Soy

Soy bean (FooDB: FOOD00085)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Herb and spice

Oilseed crop

Sesame (FooDB: FOOD00170)

Herb

Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2	ALOGPS
logP	2.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97 m³·mol⁻¹	ChemAxon
Polarizability	38.32 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]+	190.229	32859911
AllCCS	[M+H-H2O]+	187.184	32859911
AllCCS	[M+Na]+	193.852	32859911
AllCCS	[M+NH4]+	193.044	32859911
AllCCS	[M-H]-	191.183	32859911
AllCCS	[M+Na-2H]-	191.397	32859911
AllCCS	[M+HCOO]-	191.784	32859911
DeepCCS	[M+H]+	183.585	30932474
DeepCCS	[M-H]-	181.189	30932474
DeepCCS	[M-2H]-	214.788	30932474
DeepCCS	[M+Na]+	189.847	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.9303 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.73 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1971.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	193.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	149.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	82.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	492.8 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	419.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	897.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	412.8 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	1173.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	290.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	364.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	281.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	221.1 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	79.5 seconds	40023050

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 - 7-Hydroxymatairesinol 10V, Positive-QTOF	splash10-0pdi-0319000000-2aa39a15834561e84a07	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymatairesinol 20V, Positive-QTOF	splash10-0udi-0936000000-18196c525b66c5f784f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymatairesinol 40V, Positive-QTOF	splash10-0w29-1901000000-070fa63d30be923e3bf3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymatairesinol 10V, Negative-QTOF	splash10-00di-0029000000-01c9185eb76cc13701f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymatairesinol 20V, Negative-QTOF	splash10-05i0-0769000000-a71c0986d0d546e4d187	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymatairesinol 40V, Negative-QTOF	splash10-0fkl-1921000000-7932636a3c70c4735cc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymatairesinol 10V, Positive-QTOF	splash10-0fb9-0449000000-9a9e409ba5653877161b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymatairesinol 20V, Positive-QTOF	splash10-002r-0921000000-da495f04d0c89989bd07	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymatairesinol 40V, Positive-QTOF	splash10-00kr-7935000000-cc8407bc8b141127c37a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymatairesinol 10V, Negative-QTOF	splash10-00di-0009000000-7da310c862d162edf437	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymatairesinol 20V, Negative-QTOF	splash10-059i-0379000000-9818018ba7c114b6f7ae	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxymatairesinol 40V, Negative-QTOF	splash10-00dr-0948000000-b3703abd21e58b84255d	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

FDB000325

KNApSAcK ID

Not Available

Chemspider ID

59696173

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101392635

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 7-Hydroxymatairesinol (HMDB0301736)

MOL for HMDB0301736 (7-Hydroxymatairesinol)

3D MOL for HMDB0301736 (7-Hydroxymatairesinol)

3D SDF for HMDB0301736 (7-Hydroxymatairesinol)

3D-SDF for HMDB0301736 (7-Hydroxymatairesinol)

PDB for HMDB0301736 (7-Hydroxymatairesinol)

3D PDB for HMDB0301736 (7-Hydroxymatairesinol)

SMILES for HMDB0301736 (7-Hydroxymatairesinol)

INCHI for HMDB0301736 (7-Hydroxymatairesinol)

Structure for HMDB0301736 (7-Hydroxymatairesinol)

3D Structure for HMDB0301736 (7-Hydroxymatairesinol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra