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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:38:36 UTC

Update Date

2022-11-23 22:13:43 UTC

HMDB ID

HMDB0253274

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydroxymatairesinol

Description

4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. 4-[hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydroxymatairesinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydroxymatairesinol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004171515562D          

 27 29  0  0  0  0            999 V2000
   -0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    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   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -4.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    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  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  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

HMDB0253274
     RDKit          3D
hydroxymatairesinol
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.4759    1.6142   -1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    0.2929   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -0.5036   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.0582   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -0.8557    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.3884    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -0.6823    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    0.0202   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -0.4281   -2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    1.3283   -0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    1.3598    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.0325    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -0.8005    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.1189    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -0.2752    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974   -0.5031    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -0.0494    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    0.6672    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343    1.1360    1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818    0.9199    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329    1.6511   -0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    1.9736   -2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    0.4416   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -2.1469    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -2.5920    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -1.7879   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -2.2646   -0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    2.1933   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    2.1381   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    1.6129   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.9492   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -0.9013    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    0.6981    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.7751    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.8360   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.9927    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -0.0886    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.8030   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -2.0754    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.0721    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0394   -0.2510    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    0.9460    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035    2.8041   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5433    2.1763   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    1.0713   -2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    0.6458   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -2.7742    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -3.5976    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916   -1.6429   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  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  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 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

  Mrv1533004171515562D          

 27 29  0  0  0  0            999 V2000
   -0.1067    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    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   -1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -0.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019   -2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -4.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -4.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    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  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  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>
HMDB0253274

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2C(COC2=O)C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O

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

> <INCHI_KEY>
UKHWOLNMBQSCLJ-UHFFFAOYSA-N

> <FORMULA>
C20H22O7

> <MOLECULAR_WEIGHT>
374.389

> <EXACT_MASS>
374.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.45122865735281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.1025281710000003

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.229599538178297

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.626874603287122

> <JCHEM_PKA_STRONGEST_BASIC>
-3.200199467499673

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
97.05110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253274
     RDKit          3D
hydroxymatairesinol
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.4759    1.6142   -1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    0.2929   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -0.5036   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.0582   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -0.8557    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.3884    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -0.6823    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    0.0202   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -0.4281   -2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    1.3283   -0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    1.3598    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.0325    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -0.8005    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.1189    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -0.2752    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974   -0.5031    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -0.0494    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    0.6672    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343    1.1360    1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818    0.9199    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329    1.6511   -0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    1.9736   -2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    0.4416   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -2.1469    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -2.5920    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -1.7879   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -2.2646   -0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    2.1933   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    2.1381   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    1.6129   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.9492   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -0.9013    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    0.6981    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.7751    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.8360   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.9927    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -0.0886    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.8030   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -2.0754    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.0721    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0394   -0.2510    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    0.9460    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035    2.8041   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5433    2.1763   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    1.0713   -2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    0.6458   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -2.7742    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -3.5976    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916   -1.6429   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  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  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 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                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -0.199   4.505   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.134   3.735   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.134   2.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.468   1.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.468  -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  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.032  -4.795   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.091  -2.854   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.512  -2.854   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.833  -1.348   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.657  -3.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.121  -3.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.266  -4.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.946  -5.946   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.090  -6.976   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.481  -6.422   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.161  -7.928   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.696  -8.404   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.337  -5.391   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.134  -0.885   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.199  -0.115   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.199   1.425   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.533   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   11                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11                                                            
CONECT   13    8   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    HMDB0253274
HETATM    1  C1  UNL     1       5.476   1.614  -1.759  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.916   0.293  -1.503  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.103  -0.504  -0.701  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.913  -0.058  -0.162  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.114  -0.856   0.632  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.831  -0.388   1.218  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.705  -0.682   0.269  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.940   0.020  -1.019  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.436  -0.428  -2.093  1.00  0.00           O  
HETATM   10  O3  UNL     1       0.486   1.328  -0.799  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.446   1.360   0.235  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.578  -0.032   0.746  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.721  -0.801   0.132  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.612  -2.119   0.576  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.045  -0.275   0.550  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.497  -0.503   1.831  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.714  -0.049   2.297  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.499   0.667   1.413  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.734   1.136   1.862  1.00  0.00           O  
HETATM   20  C15 UNL     1      -5.082   0.920   0.111  1.00  0.00           C  
HETATM   21  O6  UNL     1      -5.933   1.651  -0.720  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.639   1.974  -2.041  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.861   0.442  -0.292  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.563  -2.147   0.871  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.752  -2.592   0.333  1.00  0.00           C  
HETATM   26  C20 UNL     1       5.544  -1.788  -0.460  1.00  0.00           C  
HETATM   27  O7  UNL     1       6.747  -2.265  -0.994  1.00  0.00           O  
HETATM   28  H1  UNL     1       6.270   2.193  -2.293  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.162   2.138  -0.834  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.600   1.613  -2.441  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.575   0.949  -0.356  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.602  -0.901   2.172  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.852   0.698   1.442  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.582  -1.775   0.129  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.405   1.836  -0.035  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.019   1.993   1.062  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.571  -0.089   1.847  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.634  -0.803  -0.956  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.410  -2.075   1.564  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.888  -1.072   2.553  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.039  -0.251   3.324  1.00  0.00           H  
HETATM   42  H15 UNL     1      -7.023   0.946   2.805  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.903   2.804  -2.064  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.543   2.176  -2.630  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.143   1.071  -2.505  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.550   0.646  -1.305  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.931  -2.774   1.498  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.099  -3.598   0.521  1.00  0.00           H  
HETATM   49  H22 UNL     1       7.292  -1.643  -1.566  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    9   10
CONECT   10   11
CONECT   11   12   35   36
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

HMDB0253274
     RDKit          3D
hydroxymatairesinol
 49 51  0  0  0  0  0  0  0  0999 V2000
    5.4759    1.6142   -1.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    0.2929   -1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -0.5036   -0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -0.0582   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -0.8557    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -0.3884    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -0.6823    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    0.0202   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4360   -0.4281   -2.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    1.3283   -0.7991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458    1.3598    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5783   -0.0325    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -0.8005    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119   -2.1189    0.5763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449   -0.2752    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974   -0.5031    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -0.0494    2.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    0.6672    1.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343    1.1360    1.8622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818    0.9199    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9329    1.6511   -0.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    1.9736   -2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    0.4416   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -2.1469    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -2.5920    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5444   -1.7879   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -2.2646   -0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    2.1933   -2.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    2.1381   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    1.6129   -2.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.9492   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024   -0.9013    2.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    0.6981    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -1.7751    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    1.8360   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.9927    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -0.0886    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.8030   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -2.0754    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -1.0721    2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0394   -0.2510    3.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0232    0.9460    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9035    2.8041   -2.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5433    2.1763   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    1.0713   -2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500    0.6458   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309   -2.7742    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -3.5976    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916   -1.6429   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  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  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 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

374.389

Monoisotopic Molecular Weight

374.136553048

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2C(COC2=O)C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

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

InChI Key

UKHWOLNMBQSCLJ-UHFFFAOYSA-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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	1.93	ALOGPS
logP	2.1	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	-3.2	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	97.05 m³·mol⁻¹	ChemAxon
Polarizability	37.45 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
DeepCCS	[M+H]+	181.805	30932474
DeepCCS	[M-H]-	179.408	30932474
DeepCCS	[M-2H]-	213.738	30932474
DeepCCS	[M+Na]+	189.597	30932474
AllCCS	[M+H]+	189.0	32859911
AllCCS	[M+H-H2O]+	186.3	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	186.8	32859911
AllCCS	[M+Na-2H]-	186.8	32859911
AllCCS	[M+HCOO]-	186.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
hydroxymatairesinol	COC1=CC(CC2C(COC2=O)C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O	5168.9	Standard polar	33892256
hydroxymatairesinol	COC1=CC(CC2C(COC2=O)C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O	3242.6	Standard non polar	33892256
hydroxymatairesinol	COC1=CC(CC2C(COC2=O)C(O)C2=CC=C(O)C(OC)=C2)=CC=C1O	3477.2	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 - Hydroxymatairesinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-0901000000-62b4a90f341eacaec6f6	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxymatairesinol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	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 - Hydroxymatairesinol 10V, Positive-QTOF	splash10-004i-0219000000-1dbb3c3dbb415629e01d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymatairesinol 20V, Positive-QTOF	splash10-002r-0913000000-20309bc7212863a01de1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymatairesinol 40V, Positive-QTOF	splash10-052r-4934000000-7d1812e1b5988a4b4866	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymatairesinol 10V, Negative-QTOF	splash10-00di-0209000000-ebe875802a5eb7413e87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymatairesinol 20V, Negative-QTOF	splash10-00dr-0495000000-77102a059ad13aae7d38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxymatairesinol 40V, Negative-QTOF	splash10-00dr-0945000000-00012871d096b8222751	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10177404

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Hydroxymatairesinol (HMDB0253274)

MOL for HMDB0253274 (Hydroxymatairesinol)

3D MOL for HMDB0253274 (Hydroxymatairesinol)

3D SDF for HMDB0253274 (Hydroxymatairesinol)

3D-SDF for HMDB0253274 (Hydroxymatairesinol)

PDB for HMDB0253274 (Hydroxymatairesinol)

3D PDB for HMDB0253274 (Hydroxymatairesinol)

SMILES for HMDB0253274 (Hydroxymatairesinol)

INCHI for HMDB0253274 (Hydroxymatairesinol)

Structure for HMDB0253274 (Hydroxymatairesinol)

3D Structure for HMDB0253274 (Hydroxymatairesinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra