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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:29:52 UTC

Update Date

2021-09-26 23:04:07 UTC

HMDB ID

HMDB0251858

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Epipinoresinol

Description

(+)-Pinoresinol belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units (+)-Pinoresinol is found, on average, in the highest concentration within a few different foods, such as sesames (Sesamum orientale), flaxseeds (Linum usitatissimum), and olives (Olea europaea) and in a lower concentration in asparagus (Asparagus officinalis), breakfast cereal, and kiwis (Actinidia chinensis) (+)-Pinoresinol has also been detected, but not quantified in, several different foods, such as sour cherries (Prunus cerasus), saskatoon berries (Amelanchier alnifolia), napa cabbages (Brassica rapa var. pekinensis), jew's ears (Auricularia auricula-judae), and medlars (Mespilus germanica). This could make (+)-pinoresinol a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (+)-Pinoresinol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Epipinoresinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Epipinoresinol 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


  Mrv0541 02241217562D          

 26 29  0  0  0  0            999 V2000
    4.0064    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    2.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -0.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -2.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -1.3302    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
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0256565
     RDKit          3D
Pinoresinol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -5.8395    2.5194    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291    1.2293    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    0.4428    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.8425    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.0384    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.4549    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    1.7429    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    1.8677    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    1.1193   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.1095   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    0.0207   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    1.2466   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161    1.3649   -1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    0.2544   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.3019   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -0.9698   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -2.1229   -1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -3.4043   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -1.1170   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.1597   -0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -0.7865   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    0.5131   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -1.2079    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -1.6556    1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232   -0.8315    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4321   -1.2525    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138    3.0095    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382    2.4987   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    3.1087    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    1.8428    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.2160    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    2.9385    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.3772    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.7649   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -0.3521    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    2.1527   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    2.3274   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172    1.1864   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -3.4758   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -4.1617   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -3.6033   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -2.0691   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -1.5285   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -0.6922   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.1888   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -1.8334    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.6310    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540   -2.1740    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 22  9  1  0
 19 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END


  Mrv0541 02241217562D          

 26 29  0  0  0  0            999 V2000
    4.0064    1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    2.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2543    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -0.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -0.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229   -1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6026   -1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -2.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5389   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0064   -1.3302    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
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251858

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC=C1O)C1OCC2C1COC2C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3

> <INCHI_KEY>
HGXBRUKMWQGOIE-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.47394264035104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.277759547333333

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.211776789346294

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.60971679801834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.803528853893932

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
95.10020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinoresinol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256565
     RDKit          3D
Pinoresinol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -5.8395    2.5194    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291    1.2293    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    0.4428    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.8425    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.0384    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.4549    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    1.7429    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    1.8677    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    1.1193   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.1095   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    0.0207   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    1.2466   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161    1.3649   -1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    0.2544   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.3019   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -0.9698   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -2.1229   -1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -3.4043   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -1.1170   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.1597   -0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -0.7865   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    0.5131   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -1.2079    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -1.6556    1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232   -0.8315    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4321   -1.2525    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138    3.0095    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382    2.4987   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    3.1087    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    1.8428    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.2160    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    2.9385    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.3772    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.7649   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -0.3521    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    2.1527   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    2.3274   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172    1.1864   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -3.4758   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -4.1617   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -3.6033   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -2.0691   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -1.5285   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -0.6922   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.1888   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -1.8334    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.6310    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540   -2.1740    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 22  9  1  0
 19 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       7.479   1.975   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.023   1.474   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.861   2.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.406   1.982   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.243   2.994   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.536   4.505   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.993   5.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.156   3.995   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.611   4.497   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.788   2.493   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.475   3.379   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.704   2.452   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.201   0.992   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.339   1.023   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.836  -0.435   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.390  -1.362   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.653  -0.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.108  -0.982   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.403  -2.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.858  -2.994   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.153  -4.505   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.606  -5.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.271   0.029   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.728  -0.471   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.021  -1.983   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.479  -2.483   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   10   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   13   16   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25                                                       
CONECT   25   20   24   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0251858
HETATM    1  C1  UNL     1       5.966  -1.167  -2.317  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.146  -0.729  -1.000  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.127  -0.493  -0.106  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.794  -0.665  -0.417  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.781  -0.423   0.490  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.395  -0.606   0.157  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.621  -1.267   1.116  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.583  -1.404   0.382  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.819  -0.045  -0.240  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.617   0.784   0.713  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.029   0.925   0.371  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.785   1.951   0.901  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.139   2.070   0.564  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.733   1.168  -0.300  1.00  0.00           C  
HETATM   15  O3  UNL     1      -7.070   1.249  -0.661  1.00  0.00           O  
HETATM   16  C13 UNL     1      -4.980   0.141  -0.831  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.570  -0.769  -1.699  1.00  0.00           O  
HETATM   18  C14 UNL     1      -4.800  -1.825  -2.247  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.630   0.049  -0.474  1.00  0.00           C  
HETATM   20  O5  UNL     1      -0.932   2.021   0.667  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.370   1.545   0.973  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.583   0.587  -0.152  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.175   0.005   1.740  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.500   0.187   2.085  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.483  -0.059   1.170  1.00  0.00           C  
HETATM   26  O6  UNL     1       6.799   0.122   1.511  1.00  0.00           O  
HETATM   27  H1  UNL     1       6.960  -1.090  -2.841  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.585  -2.191  -2.362  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.303  -0.449  -2.867  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.553  -1.001  -1.413  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.342  -1.278  -0.753  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.386  -1.701   1.071  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.408  -2.163  -0.415  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.185  -0.077  -1.261  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.458   0.410   1.752  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.369   2.671   1.573  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.755   2.858   0.959  1.00  0.00           H  
HETATM   38  H12 UNL     1      -7.672   1.977  -0.305  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.291  -2.338  -1.387  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.061  -1.422  -2.970  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.524  -2.510  -2.747  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.071  -0.761  -0.904  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.243   1.030   1.947  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.023   2.410   0.988  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.842   1.115  -1.070  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.429   0.201   2.466  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.759   0.528   3.090  1.00  0.00           H  
HETATM   48  H22 UNL     1       7.090   0.430   2.410  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   30
CONECT    5    6   23   23
CONECT    6    7   22   31
CONECT    7    8
CONECT    8    9   32   33
CONECT    9   10   22   34
CONECT   10   11   20   35
CONECT   11   12   12   19
CONECT   12   13   36
CONECT   13   14   14   37
CONECT   14   15   16
CONECT   15   38
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   39   40   41
CONECT   19   42
CONECT   20   21
CONECT   21   22   43   44
CONECT   22   45
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26
CONECT   26   48
END

HMDB0256565
     RDKit          3D
Pinoresinol
 48 51  0  0  0  0  0  0  0  0999 V2000
   -5.8395    2.5194    0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0291    1.2293    0.8384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    0.4428    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186    0.8425    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    0.0384    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754    0.4549    0.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    1.7429    1.2486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4566    1.8677    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    1.1193   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193   -0.1095   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    0.0207   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161    1.2466   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6161    1.3649   -1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    0.2544   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.3019   -2.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -0.9698   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -2.1229   -1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1159   -3.4043   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705   -1.1170   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -1.1597   -0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -0.7865   -1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    0.5131   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -1.2079    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656   -1.6556    1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232   -0.8315    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4321   -1.2525    1.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8138    3.0095    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382    2.4987   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    3.1087    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699    1.8428    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.2160    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    2.9385    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.3772    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.7649   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -0.3521    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    2.1527   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    2.3274   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172    1.1864   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -3.4758   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -4.1617   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   -3.6033   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -2.0691   -0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -1.5285   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -0.6922   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827    1.1888   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -1.8334    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -2.6310    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5540   -2.1740    2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 22  6  1  0
 22  9  1  0
 19 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pino-resinol	MeSH

Chemical Formula

C₂₀H₂₂O₆

Average Molecular Weight

358.3851

Monoisotopic Molecular Weight

358.141638436

IUPAC Name

4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenol

Traditional Name

pinoresinol

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1OCC2C1COC2C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3

InChI Key

HGXBRUKMWQGOIE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoid lignans. These are lignans with a structure that contains either a tetrahydrofuran ring, a furan ring, or a furofuan ring system, that arises from the joining of the two phenylpropanoid units.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Not Available

Direct Parent

Furanoid lignans

Alternative Parents

Substituents

Furanoid lignan
Furofuran lignan skeleton
Methoxyphenol
Phenoxy compound
Anisole
Furofuran
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a lignan (CPD-8906 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.31	ALOGPS
logP	2.28	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.61	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.1 m³·mol⁻¹	ChemAxon
Polarizability	37.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.889	30932474
DeepCCS	[M-H]-	181.531	30932474
DeepCCS	[M-2H]-	215.491	30932474
DeepCCS	[M+Na]+	190.842	30932474
AllCCS	[M+H]+	186.2	32859911
AllCCS	[M+H-H2O]+	183.4	32859911
AllCCS	[M+NH4]+	188.8	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	184.6	32859911
AllCCS	[M+Na-2H]-	184.5	32859911
AllCCS	[M+HCOO]-	184.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epipinoresinol,1TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	3152.7	Semi standard non polar	33892256
Epipinoresinol,1TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	2997.1	Standard non polar	33892256
Epipinoresinol,1TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4204.4	Standard polar	33892256
Epipinoresinol,2TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	3126.2	Semi standard non polar	33892256
Epipinoresinol,2TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	3087.0	Standard non polar	33892256
Epipinoresinol,2TMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C	3862.5	Standard polar	33892256
Epipinoresinol,1TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	3417.3	Semi standard non polar	33892256
Epipinoresinol,1TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	3259.0	Standard non polar	33892256
Epipinoresinol,1TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O	4252.1	Standard polar	33892256
Epipinoresinol,2TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C(C)(C)C	3615.3	Semi standard non polar	33892256
Epipinoresinol,2TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C(C)(C)C	3572.7	Standard non polar	33892256
Epipinoresinol,2TBDMS,isomer #1	COC1=CC(C2OCC3C(C4=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C4)OCC23)=CC=C1O[Si](C)(C)C(C)(C)C	4001.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Epipinoresinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ktr-0942000000-2e6564d933d370f5b656	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epipinoresinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epipinoresinol 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-0fe0-0900000000-ff1e3dfb651aa2b14132	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-0udi-0902000000-d5573f6ac1911a33025f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-0udr-0901000000-f74d4dd3daee0a45e617	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-000i-0900000000-50c5d5430586027627b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-000i-0900000000-f0315d8aa4923eb73081	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-000i-2900000000-29afb6d9d192bfd7770a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-0a4i-0209000000-0758ab7c575c0047224a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-0a4i-0109000000-7b1f29c70ffb9f5be394	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-0a4i-0219000000-26867d8cf5d94e80d0f8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-0f79-0900000000-daafbab4b97472c468d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-000i-0900000000-de999b102dbea26b29ba	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Epipinoresinol 6V, Positive-QTOF	splash10-0udi-0911000000-23844deff415027a0a77	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 10V, Positive-QTOF	splash10-0a4i-0009000000-11d766152c5a688da955	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 20V, Positive-QTOF	splash10-0a4i-0059000000-63d98ccc4d33bd94d190	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 40V, Positive-QTOF	splash10-0udi-6900000000-dc6265874a30cc9c9d61	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 10V, Positive-QTOF	splash10-0a4i-0009000000-11d766152c5a688da955	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 20V, Positive-QTOF	splash10-0a4i-0059000000-63d98ccc4d33bd94d190	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 40V, Positive-QTOF	splash10-0udi-6900000000-dc6265874a30cc9c9d61	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 10V, Negative-QTOF	splash10-0a4i-0009000000-a2212a91e5dc80fcfd73	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 20V, Negative-QTOF	splash10-0a4i-0119000000-6e96a42058fcbd82c0e8	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 40V, Negative-QTOF	splash10-0udr-1923000000-7c2853d92265d590f839	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 10V, Negative-QTOF	splash10-0a4i-0009000000-a2212a91e5dc80fcfd73	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 20V, Negative-QTOF	splash10-0a4i-0119000000-6e96a42058fcbd82c0e8	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 40V, Negative-QTOF	splash10-0udr-1923000000-7c2853d92265d590f839	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epipinoresinol 10V, Positive-QTOF	splash10-0a4i-0019000000-813dbf267f330d130e3a	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

FDB002760

KNApSAcK ID

Not Available

Chemspider ID

204822

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pinoresinol

METLIN ID

Not Available

PubChem Compound

Not Available

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 Epipinoresinol (HMDB0251858)

MOL for HMDB0251858 (Epipinoresinol)

3D MOL for HMDB0251858 (Epipinoresinol)

3D SDF for HMDB0251858 (Epipinoresinol)

3D-SDF for HMDB0251858 (Epipinoresinol)

PDB for HMDB0251858 (Epipinoresinol)

3D PDB for HMDB0251858 (Epipinoresinol)

SMILES for HMDB0251858 (Epipinoresinol)

INCHI for HMDB0251858 (Epipinoresinol)

Structure for HMDB0251858 (Epipinoresinol)

3D Structure for HMDB0251858 (Epipinoresinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra