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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:37:56 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039248

Secondary Accession Numbers

HMDB39248

Metabolite Identification

Common Name

2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol

Description

2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol has been detected, but not quantified in, herbs and spices. This could make 2-(4-allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol.

Structure

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


  Mrv0541 05061310572D          

 27 28  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 13  2  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 18  1  0  0  0  0
 26  5  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0039248
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.5669   -1.5064   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964   -1.6209    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -1.0163    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.2696    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -0.9324    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -0.2751    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.9654    0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -2.3401    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    1.0584    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    1.7441    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    1.8051   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834    3.1800   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    1.7098   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    1.7722   -2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    0.5105   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    0.5487    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -0.5619    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -1.7672    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -2.9239    0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -1.8433   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -3.0557   -1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -3.1312   -2.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.7082   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    1.7656    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    3.1165    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    3.8166    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    1.0675    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -1.9682   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -0.9519   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975   -2.1825    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -0.2671    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -1.7951    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -1.9975    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -2.5062    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -2.8111    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -2.9114    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    1.0945   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    3.3242   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    3.1514   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    3.9719   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    2.6128   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    2.6787   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.4943    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -0.5246    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -2.9303    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -2.3063   -3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -3.1077   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -4.1321   -3.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -0.7568   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    3.9494    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    4.8406   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    3.2602   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    1.5937    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
  9 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27  4  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
M  END


  Mrv0541 05061310572D          

 27 28  0  0  0  0            999 V2000
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 13  2  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19 11  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 18  1  0  0  0  0
 26  5  1  0  0  0  0
 26 19  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039248

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3

> <INCHI_KEY>
ULZFTGWWPHYLGI-UHFFFAOYSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.4275

> <EXACT_MASS>
374.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.99211908984924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2-methoxyphenol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.6482793646666662

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.559226576250303

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908823925768315

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4843878058847366

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
103.1729

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039248
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.5669   -1.5064   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964   -1.6209    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -1.0163    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.2696    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -0.9324    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -0.2751    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.9654    0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -2.3401    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    1.0584    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    1.7441    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    1.8051   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834    3.1800   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    1.7098   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    1.7722   -2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    0.5105   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    0.5487    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -0.5619    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -1.7672    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -2.9239    0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -1.8433   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -3.0557   -1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -3.1312   -2.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.7082   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    1.7656    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    3.1165    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    3.8166    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    1.0675    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -1.9682   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -0.9519   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975   -2.1825    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -0.2671    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -1.7951    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -1.9975    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -2.5062    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -2.8111    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -2.9114    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    1.0945   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    3.3242   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    3.1514   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    3.9719   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    2.6128   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    2.6787   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.4943    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -0.5246    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -2.9303    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -2.3063   -3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -3.1077   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -4.1321   -3.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -0.7568   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    3.9494    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    4.8406   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    3.2602   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    1.5937    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
  9 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27  4  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   13                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    1    7                                                       
CONECT    7    6   14                                                       
CONECT    8    9   15                                                       
CONECT    9    8   16                                                       
CONECT   10   14   18                                                       
CONECT   11   14   19                                                       
CONECT   12   15   17                                                       
CONECT   13    2   20   27                                                  
CONECT   14    7   10   11                                                  
CONECT   15    8   12   20                                                  
CONECT   16    9   17   22                                                  
CONECT   17   12   16   24                                                  
CONECT   18   10   21   25                                                  
CONECT   19   11   21   26                                                  
CONECT   20   13   15   23                                                  
CONECT   21   18   19   27                                                  
CONECT   22   16                                                            
CONECT   23   20                                                            
CONECT   24    3   17                                                       
CONECT   25    4   18                                                       
CONECT   26    5   19                                                       
CONECT   27   13   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0039248
HETATM    1  C1  UNL     1      -4.567  -1.506  -0.772  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.996  -1.621   0.463  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.313  -1.016   1.635  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.097  -0.270   1.273  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.898  -0.932   1.242  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.709  -0.275   0.905  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.497  -0.965   0.881  1.00  0.00           O  
HETATM    8  C7  UNL     1       0.473  -2.340   1.207  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.762   1.058   0.601  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.418   1.744   0.258  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.779   1.805  -1.095  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.383   3.180  -1.683  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.253   1.710  -1.259  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.641   1.772  -2.613  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.878   0.511  -0.661  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.499   0.549   0.588  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.086  -0.562   1.152  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.076  -1.767   0.484  1.00  0.00           C  
HETATM   19  O4  UNL     1       4.644  -2.924   0.984  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.465  -1.843  -0.766  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.453  -3.056  -1.443  1.00  0.00           O  
HETATM   22  C17 UNL     1       2.832  -3.131  -2.711  1.00  0.00           C  
HETATM   23  C18 UNL     1       2.883  -0.708  -1.307  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.973   1.766   0.623  1.00  0.00           C  
HETATM   25  O6  UNL     1      -1.979   3.116   0.308  1.00  0.00           O  
HETATM   26  C20 UNL     1      -3.203   3.817   0.334  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.100   1.068   0.960  1.00  0.00           C  
HETATM   28  H1  UNL     1      -5.106  -1.968  -1.585  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.669  -0.952  -1.009  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.897  -2.182   0.666  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.016  -0.267   2.103  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.025  -1.795   2.387  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.824  -1.998   1.480  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.030  -2.506   2.227  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.457  -2.811   1.144  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.198  -2.911   0.515  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.178   1.094  -1.697  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.042   3.324  -2.562  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.650   3.151  -2.090  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.493   3.972  -0.921  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.699   2.613  -0.786  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.953   2.679  -2.855  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.494   1.494   1.087  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.572  -0.525   2.133  1.00  0.00           H  
HETATM   45  H18 UNL     1       5.106  -2.930   1.896  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.201  -2.306  -3.341  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.722  -3.108  -2.598  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.083  -4.132  -3.130  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.404  -0.757  -2.279  1.00  0.00           H  
HETATM   50  H23 UNL     1      -3.583   3.949   1.377  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.094   4.841  -0.078  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.991   3.260  -0.248  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.046   1.594   0.983  1.00  0.00           H  
CONECT    1    2    2   28   29
CONECT    2    3   30
CONECT    3    4   31   32
CONECT    4    5    5   27
CONECT    5    6   33
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   34   35   36
CONECT    9   10   24
CONECT   10   11
CONECT   11   12   13   37
CONECT   12   38   39   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   16   23
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   20
CONECT   19   45
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   46   47   48
CONECT   23   49
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   50   51   52
CONECT   27   53
END

HMDB0039248
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol
 53 54  0  0  0  0  0  0  0  0999 V2000
   -4.5669   -1.5064   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9964   -1.6209    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -1.0163    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973   -0.2696    1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -0.9324    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -0.2751    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4971   -0.9654    0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4732   -2.3401    1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621    1.0584    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    1.7441    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    1.8051   -1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834    3.1800   -1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    1.7098   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    1.7722   -2.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    0.5105   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4991    0.5487    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -0.5619    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -1.7672    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -2.9239    0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -1.8433   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -3.0557   -1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -3.1312   -2.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.7082   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9730    1.7656    0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    3.1165    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    3.8166    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003    1.0675    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -1.9682   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695   -0.9519   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8975   -2.1825    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -0.2671    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -1.7951    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -1.9975    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -2.5062    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572   -2.8111    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -2.9114    0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    1.0945   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    3.3242   -2.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    3.1514   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    3.9719   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    2.6128   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    2.6787   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.4943    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -0.5246    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -2.9303    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   -2.3063   -3.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -3.1077   -2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0833   -4.1321   -3.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -0.7568   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5826    3.9494    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    4.8406   -0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    3.2602   -0.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    1.5937    0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 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
  9 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27  4  1  0
 23 15  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  5 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-[1-[2,6-Dimethoxy-4-(2-propenyl)phenoxy]ethyl]-4-hydroxy-3-methoxybenzenemethanol, 9ci	HMDB

Chemical Formula

C₂₁H₂₆O₆

Average Molecular Weight

374.4275

Monoisotopic Molecular Weight

374.172938564

IUPAC Name

4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2-methoxyphenol

Traditional Name

4-{2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-hydroxypropyl}-2-methoxyphenol

CAS Registry Number

52190-21-3

SMILES

COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3

InChI Key

ULZFTGWWPHYLGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
Methoxyphenol
Dimethoxybenzene
M-dimethoxybenzene
Phenylpropane
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ether
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0039248)
Cell membrane (HMDB: HMDB0039248)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039248)

Source

Exogenous

Exogenous (HMDB: HMDB0039248)

Food

Food (HMDB: HMDB0039248)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0039248)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039248)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	96.5 - 97.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.019 g/L	ALOGPS
logP	3.34	ALOGPS
logP	3.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3.5	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	9	ChemAxon
Refractivity	103.17 m³·mol⁻¹	ChemAxon
Polarizability	39.99 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	186.93	31661259
DarkChem	[M-H]-	185.427	31661259
DeepCCS	[M+H]+	190.255	30932474
DeepCCS	[M-H]-	187.898	30932474
DeepCCS	[M-2H]-	222.127	30932474
DeepCCS	[M+Na]+	197.355	30932474
AllCCS	[M+H]+	193.6	32859911
AllCCS	[M+H-H2O]+	190.8	32859911
AllCCS	[M+NH4]+	196.2	32859911
AllCCS	[M+Na]+	196.9	32859911
AllCCS	[M-H]-	194.6	32859911
AllCCS	[M+Na-2H]-	194.8	32859911
AllCCS	[M+HCOO]-	195.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.66 minutes	32390414
Predicted by Siyang on May 30, 2022	13.3925 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.13 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	27.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2459.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	233.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	196.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	619.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	667.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1239.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	519.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1415.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	431.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	414.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	238.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	254.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(O)C=C1	4137.1	Standard polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(O)C=C1	2843.8	Standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(O)C=C1	2817.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,1TMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C)C2=CC=C(O)C(OC)=C2)C(OC)=C1	2678.1	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,1TMS,isomer #2	C=CCC1=CC(OC)=C(OC(C)C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC)=C1	2722.6	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,2TMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC)=C1	2663.4	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,1TBDMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(OC)=C2)C(OC)=C1	2948.7	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,1TBDMS,isomer #2	C=CCC1=CC(OC)=C(OC(C)C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(OC)=C1	2986.3	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,2TBDMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(OC)=C1	3130.2	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 - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-1911000000-6cbd2e7d9c8c78064105	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol GC-MS (2 TMS) - 70eV, Positive	splash10-0ul1-4390140000-3678954bc097caf84d62	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-004i-0309000000-6acd4ebffc62e82c2bf3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-005a-0912000000-9d447bc0b115797f60f2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-004i-1900000000-b7ef493da5e0f1aa04d5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-00di-0309000000-618b0f38edfd9733f259	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-0096-0901000000-a463961fc7edb99e62d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-004i-0900000000-84306bbc891f8c705f13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-00di-0109000000-37cbb9235e2abf7d14dd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-01t9-0902000000-1f9663a9e51150f235b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-004i-2923000000-252ce2e1d54eed5d627c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-056r-0619000000-f0afcbd5528c76167ed1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-003r-1915000000-312f3c3cbfda2566356a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-00b9-0901000000-0d9d7f838c567fbbda97	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018786

KNApSAcK ID

C00054635

Chemspider ID

21615447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23872112

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol (HMDB0039248)

MOL for HMDB0039248 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

3D MOL for HMDB0039248 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

3D SDF for HMDB0039248 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

3D-SDF for HMDB0039248 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

PDB for HMDB0039248 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

3D PDB for HMDB0039248 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

SMILES for HMDB0039248 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

INCHI for HMDB0039248 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

Structure for HMDB0039248 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

3D Structure for HMDB0039248 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra