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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:41:09 UTC

Update Date

2021-09-26 23:08:22 UTC

HMDB ID

HMDB0254405

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Medioresinol

Description

MEDIORESINOL 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. MEDIORESINOL 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 ). Medioresinol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Medioresinol 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

  Mrv1533004191514542D          

 28 31  0  0  0  0            999 V2000
    0.3392    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -3.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  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
 10 14  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
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END

HMDB0254405
     RDKit          3D
Medioresinol
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.4684    0.2983    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    0.9856   -0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    0.9370   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.2184   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.1643   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.6301   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -0.4290    0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.8778    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.9732   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -0.0336   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -0.3006    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    0.6900    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887    0.5255    1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    1.5791    2.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    2.8246    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.6888    2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683   -0.8969    3.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -1.7115    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -2.9077    2.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -3.9981    2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -1.5103    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    1.1987   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.1659   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.2606   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    0.8658   -2.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    1.5899   -3.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.6427   -2.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862    2.3877   -3.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120    0.3514    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    0.6456    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481   -0.7960    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   -0.3176   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -1.7133   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.8358    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -0.1216    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -1.9910   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -0.0928   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    1.6699    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474    2.8402    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    3.6155    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    3.1749    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -0.1636    3.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -4.9317    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -3.8532    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -4.2142    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -2.3159    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    1.6655   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    1.6996   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -0.6076   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.8447   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    2.1333   -4.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704    2.4582   -2.7812 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  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24  6  1  0
 24  9  1  0
 21 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
M  END

  Mrv1533004191514542D          

 28 31  0  0  0  0            999 V2000
    0.3392    3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942    2.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168    1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198    3.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -3.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  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
 10 14  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
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254405

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3

> <INCHI_KEY>
VJOBNGRIBLNUKN-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.416

> <EXACT_MASS>
388.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.291504599298406

> <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]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.1200882816666664

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.006525167723106

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207220513876575

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7713642401065877

> <JCHEM_POLAR_SURFACE_AREA>
86.61000000000001

> <JCHEM_REFRACTIVITY>
101.56340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254405
     RDKit          3D
Medioresinol
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.4684    0.2983    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    0.9856   -0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    0.9370   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.2184   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.1643   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.6301   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -0.4290    0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.8778    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.9732   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -0.0336   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -0.3006    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    0.6900    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887    0.5255    1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    1.5791    2.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    2.8246    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.6888    2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683   -0.8969    3.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -1.7115    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -2.9077    2.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -3.9981    2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -1.5103    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    1.1987   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.1659   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.2606   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    0.8658   -2.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    1.5899   -3.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.6427   -2.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862    2.3877   -3.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120    0.3514    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    0.6456    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481   -0.7960    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   -0.3176   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -1.7133   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.8358    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -0.1216    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -1.9910   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -0.0928   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    1.6699    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474    2.8402    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    3.6155    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    3.1749    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -0.1636    3.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -4.9317    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -3.8532    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -4.2142    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -2.3159    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    1.6655   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    1.6996   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -0.6076   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.8447   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    2.1333   -4.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704    2.4582   -2.7812 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  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24  6  1  0
 24  9  1  0
 21 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       0.633   6.683   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.109   5.218   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.894  -6.061   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.924  -4.917   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.314  -7.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+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    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    5   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0254405
HETATM    1  C1  UNL     1       6.468   0.298   0.403  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.272   0.986  -0.818  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.072   0.937  -1.507  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.984   0.218  -1.057  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.784   0.164  -1.737  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.697  -0.630  -1.167  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.535  -0.429   0.193  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.288  -0.878   0.546  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.553  -0.973  -0.697  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.737  -0.034  -0.665  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.643  -0.301   0.456  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.500   0.690   0.879  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.389   0.526   1.926  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.214   1.579   2.283  1.00  0.00           O  
HETATM   15  C12 UNL     1      -5.227   2.825   1.664  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.410  -0.689   2.569  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.268  -0.897   3.606  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.556  -1.712   2.165  1.00  0.00           C  
HETATM   19  O5  UNL     1      -3.622  -2.908   2.849  1.00  0.00           O  
HETATM   20  C15 UNL     1      -2.806  -3.998   2.521  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.683  -1.510   1.117  1.00  0.00           C  
HETATM   22  O6  UNL     1      -1.103   1.199  -0.577  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.035   1.166  -1.463  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.332  -0.261  -1.701  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.681   0.866  -2.920  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.761   1.590  -3.384  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.973   1.643  -2.694  1.00  0.00           C  
HETATM   28  O7  UNL     1       5.986   2.388  -3.234  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.512   0.351   0.734  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.734   0.646   1.146  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.248  -0.796   0.250  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.130  -0.318  -0.109  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.835  -1.713  -1.363  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.405  -1.836   1.078  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.146  -0.122   1.253  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.799  -1.991  -0.990  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.227  -0.093  -1.656  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.495   1.670   0.372  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.647   2.840   0.659  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.718   3.616   2.267  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.156   3.175   1.573  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.891  -0.164   3.906  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.166  -4.932   3.005  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.756  -3.853   2.788  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.832  -4.214   1.413  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.006  -2.316   0.794  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.828   1.665  -0.975  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.365   1.700  -2.376  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.168  -0.608  -2.730  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.739   0.845  -3.488  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.645   2.133  -4.324  1.00  0.00           H  
HETATM   52  H24 UNL     1       6.870   2.458  -2.781  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6   25   25
CONECT    6    7   24   33
CONECT    7    8
CONECT    8    9   34   35
CONECT    9   10   24   36
CONECT   10   11   22   37
CONECT   11   12   12   21
CONECT   12   13   38
CONECT   13   14   16   16
CONECT   14   15
CONECT   15   39   40   41
CONECT   16   17   18
CONECT   17   42
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   43   44   45
CONECT   21   46
CONECT   22   23
CONECT   23   24   47   48
CONECT   24   49
CONECT   25   26   50
CONECT   26   27   27   51
CONECT   27   28
CONECT   28   52
END

HMDB0254405
     RDKit          3D
Medioresinol
 52 55  0  0  0  0  0  0  0  0999 V2000
    6.4684    0.2983    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    0.9856   -0.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    0.9370   -1.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.2184   -1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.1643   -1.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6974   -0.6301   -1.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345   -0.4290    0.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -0.8778    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.9732   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -0.0336   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -0.3006    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004    0.6900    0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3887    0.5255    1.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    1.5791    2.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    2.8246    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.6888    2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683   -0.8969    3.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -1.7115    2.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -2.9077    2.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058   -3.9981    2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -1.5103    1.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027    1.1987   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0345    1.1659   -1.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3325   -0.2606   -1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    0.8658   -2.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    1.5899   -3.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728    1.6427   -2.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862    2.3877   -3.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120    0.3514    0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    0.6456    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481   -0.7960    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   -0.3176   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -1.7133   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.8358    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458   -0.1216    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -1.9910   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -0.0928   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    1.6699    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6474    2.8402    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    3.6155    2.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1556    3.1749    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8907   -0.1636    3.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -4.9317    3.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -3.8532    2.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -4.2142    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -2.3159    0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    1.6655   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    1.6996   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682   -0.6076   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.8447   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    2.1333   -4.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8704    2.4582   -2.7812 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  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 10 22  1  0
 22 23  1  0
 23 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24  6  1  0
 24  9  1  0
 21 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₇

Average Molecular Weight

388.416

Monoisotopic Molecular Weight

388.152203113

IUPAC Name

4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol

Traditional Name

4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H24O7/c1-24-16-6-11(4-5-15(16)22)20-13-9-28-21(14(13)10-27-20)12-7-17(25-2)19(23)18(8-12)26-3/h4-8,13-14,20-23H,9-10H2,1-3H3

InChI Key

VJOBNGRIBLNUKN-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
Dimethoxybenzene
M-dimethoxybenzene
Anisole
Phenoxy compound
Furofuran
Phenol ether
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Ether
Organoheterocyclic compound
Oxacycle
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	2.26	ALOGPS
logP	2.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.56 m³·mol⁻¹	ChemAxon
Polarizability	40.29 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]+	190.737	30932474
DeepCCS	[M-H]-	188.349	30932474
DeepCCS	[M-2H]-	222.726	30932474
DeepCCS	[M+Na]+	198.178	30932474
AllCCS	[M+H]+	192.7	32859911
AllCCS	[M+H-H2O]+	190.1	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.7	32859911
AllCCS	[M-H]-	190.8	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	191.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Medioresinol	COC1=CC(=CC=C1O)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1	4753.6	Standard polar	33892256
Medioresinol	COC1=CC(=CC=C1O)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1	3193.0	Standard non polar	33892256
Medioresinol	COC1=CC(=CC=C1O)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1	3554.1	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 - Medioresinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1952000000-df8f405184ef8205b80d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medioresinol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medioresinol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medioresinol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medioresinol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medioresinol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medioresinol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Medioresinol GC-MS (TBDMS_2_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 - Medioresinol 10V, Positive-QTOF	splash10-000i-0009000000-f8b5e51877a01a2dfd16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medioresinol 20V, Positive-QTOF	splash10-000i-0139000000-c5aae2a24632ae1665e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medioresinol 40V, Positive-QTOF	splash10-0a4r-0589000000-2443105c4bd06d26555d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medioresinol 10V, Negative-QTOF	splash10-000i-0009000000-22bc3a77ba7f96487cd1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medioresinol 20V, Negative-QTOF	splash10-000i-0009000000-7069824c65380c001935	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Medioresinol 40V, Negative-QTOF	splash10-0a4r-1259000000-c3667a0211ef68ac645b	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

4546425

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 Medioresinol (HMDB0254405)

MOL for HMDB0254405 (Medioresinol)

3D MOL for HMDB0254405 (Medioresinol)

3D SDF for HMDB0254405 (Medioresinol)

3D-SDF for HMDB0254405 (Medioresinol)

PDB for HMDB0254405 (Medioresinol)

3D PDB for HMDB0254405 (Medioresinol)

SMILES for HMDB0254405 (Medioresinol)

INCHI for HMDB0254405 (Medioresinol)

Structure for HMDB0254405 (Medioresinol)

3D Structure for HMDB0254405 (Medioresinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra