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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:15 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030825

Secondary Accession Numbers

HMDB30825

Metabolite Identification

Common Name

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

Description

2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-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. Based on a literature review very few articles have been published on 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol.

Structure

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


  Mrv0541 05061305322D          

 28 29  0  0  0  0            999 V2000
   -5.7158    0.8250    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
   -1.4289    0.0000    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
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -2.1434    2.0625    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 14  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  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  6  1  0  0  0  0
 27 20  1  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0030825
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol
 56 57  0  0  0  0  0  0  0  0999 V2000
   -6.4344   -2.2829    3.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797   -1.8199    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -0.6363    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668   -0.8907    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -1.7429    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -1.9404    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -2.8001    1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -3.4502    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -1.2715   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -1.4667   -1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234   -0.6963   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -1.7350   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -0.0093   -1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    0.8357   -2.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.8192   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.4949   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    2.2782   -2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    2.4210   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    3.2079   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    3.9306   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.7436    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    1.8877    1.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    1.2679    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    0.9565   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -0.4270   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    0.2772   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    1.1504   -2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891   -0.2426   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0765   -3.1470    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -1.7737    3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349   -2.3538    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -0.1703    2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966    0.1243    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -2.2449    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -2.7204    3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -4.2233    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -3.9879    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    0.0237   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -1.5719   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.7695   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -1.7317    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.7600   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    1.5903   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    1.3839   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    2.8031   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    5.0004   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    3.8618   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    3.5053   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    0.2025    2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    1.2699    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    1.7979    3.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    0.4682    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    1.7779   -3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    1.7875   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    0.5941   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551    0.4048   -0.7056 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
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  9 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  4  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
M  END


  Mrv0541 05061305322D          

 28 29  0  0  0  0            999 V2000
   -5.7158    0.8250    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
   -1.4289    0.0000    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
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -2.1434    2.0625    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 14  2  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  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  6  1  0  0  0  0
 27 20  1  0  0  0  0
 28 14  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030825

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3

> <INCHI_KEY>
IQBXVNSNERBTIG-UHFFFAOYSA-N

> <FORMULA>
C22H28O6

> <MOLECULAR_WEIGHT>
388.4541

> <EXACT_MASS>
388.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.1098254340218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.7941734206666657

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.429155666764785

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4858873113570823

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
107.6552

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030825
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol
 56 57  0  0  0  0  0  0  0  0999 V2000
   -6.4344   -2.2829    3.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797   -1.8199    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -0.6363    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668   -0.8907    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -1.7429    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -1.9404    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -2.8001    1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -3.4502    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -1.2715   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -1.4667   -1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234   -0.6963   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -1.7350   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -0.0093   -1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    0.8357   -2.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.8192   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.4949   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    2.2782   -2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    2.4210   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    3.2079   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    3.9306   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.7436    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    1.8877    1.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    1.2679    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    0.9565   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -0.4270   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    0.2772   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    1.1504   -2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891   -0.2426   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0765   -3.1470    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -1.7737    3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349   -2.3538    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -0.1703    2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966    0.1243    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -2.2449    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -2.7204    3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -4.2233    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -3.9879    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    0.0237   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -1.5719   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.7695   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -1.7317    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.7600   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    1.5903   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    1.3839   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    2.8031   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    5.0004   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    3.8618   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    3.5053   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    0.2025    2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    1.2699    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    1.7979    3.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    0.4682    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    1.7779   -3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    1.7875   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    0.5941   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551    0.4048   -0.7056 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
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  9 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  4  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  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     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   14                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    1    8                                                       
CONECT    8    7   15                                                       
CONECT    9   10   16                                                       
CONECT   10    9   17                                                       
CONECT   11   15   19                                                       
CONECT   12   15   20                                                       
CONECT   13   16   18                                                       
CONECT   14    2   21   28                                                  
CONECT   15    8   11   12                                                  
CONECT   16    9   13   21                                                  
CONECT   17   10   18   24                                                  
CONECT   18   13   17   25                                                  
CONECT   19   11   22   26                                                  
CONECT   20   12   22   27                                                  
CONECT   21   14   16   23                                                  
CONECT   22   19   20   28                                                  
CONECT   23   21                                                            
CONECT   24    3   17                                                       
CONECT   25    4   18                                                       
CONECT   26    5   19                                                       
CONECT   27    6   20                                                       
CONECT   28   14   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0030825
HETATM    1  C1  UNL     1      -6.434  -2.283   3.022  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.180  -1.820   1.745  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.305  -0.636   1.616  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.067  -0.891   0.857  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.070  -1.743   1.342  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.871  -1.940   0.682  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.930  -2.800   1.230  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.224  -3.450   2.446  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.640  -1.272  -0.503  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.429  -1.467  -1.161  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.723  -0.696  -0.785  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.666  -1.735  -0.161  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.381  -0.009  -1.921  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.539   0.836  -2.659  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.553   0.819  -1.481  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.315   1.495  -2.404  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.387   2.278  -2.050  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.745   2.421  -0.723  1.00  0.00           C  
HETATM   19  O4  UNL     1       5.828   3.208  -0.318  1.00  0.00           O  
HETATM   20  C16 UNL     1       6.666   3.931  -1.163  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.982   1.744   0.220  1.00  0.00           C  
HETATM   22  O5  UNL     1       4.344   1.888   1.544  1.00  0.00           O  
HETATM   23  C18 UNL     1       3.673   1.268   2.620  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.904   0.957  -0.155  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.584  -0.427  -1.022  1.00  0.00           C  
HETATM   26  O6  UNL     1      -2.416   0.277  -2.216  1.00  0.00           O  
HETATM   27  C21 UNL     1      -3.362   1.150  -2.756  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.789  -0.243  -0.340  1.00  0.00           C  
HETATM   29  H1  UNL     1      -7.077  -3.147   3.144  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.960  -1.774   3.819  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.635  -2.354   0.952  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.091  -0.170   2.607  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.897   0.124   1.040  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.298  -2.245   2.280  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.534  -2.720   3.206  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.019  -4.223   2.336  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.290  -3.988   2.757  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.391   0.024  -0.022  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.709  -1.572  -0.501  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.410  -2.769  -0.473  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.544  -1.732   0.941  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.765  -0.760  -2.631  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.195   1.590  -2.144  1.00  0.00           H  
HETATM   44  H16 UNL     1       3.027   1.384  -3.456  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.970   2.803  -2.818  1.00  0.00           H  
HETATM   46  H18 UNL     1       6.350   5.000  -1.175  1.00  0.00           H  
HETATM   47  H19 UNL     1       7.699   3.862  -0.711  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.764   3.505  -2.167  1.00  0.00           H  
HETATM   49  H21 UNL     1       3.984   0.202   2.734  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.587   1.270   2.534  1.00  0.00           H  
HETATM   51  H23 UNL     1       4.015   1.798   3.548  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.344   0.468   0.637  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.853   1.778  -3.519  1.00  0.00           H  
HETATM   54  H26 UNL     1      -3.724   1.787  -1.899  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.225   0.594  -3.144  1.00  0.00           H  
HETATM   56  H28 UNL     1      -4.555   0.405  -0.706  1.00  0.00           H  
CONECT    1    2    2   29   30
CONECT    2    3   31
CONECT    3    4   32   33
CONECT    4    5    5   28
CONECT    5    6   34
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   35   36   37
CONECT    9   10   25
CONECT   10   11
CONECT   11   12   13   38
CONECT   12   39   40   41
CONECT   13   14   15   42
CONECT   14   43
CONECT   15   16   16   24
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   19   21
CONECT   19   20
CONECT   20   46   47   48
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   49   50   51
CONECT   24   52
CONECT   25   26   28   28
CONECT   26   27
CONECT   27   53   54   55
CONECT   28   56
END

HMDB0030825
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol
 56 57  0  0  0  0  0  0  0  0999 V2000
   -6.4344   -2.2829    3.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797   -1.8199    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -0.6363    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0668   -0.8907    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -1.7429    1.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -1.9404    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302   -2.8001    1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -3.4502    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -1.2715   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -1.4667   -1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234   -0.6963   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6660   -1.7350   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -0.0093   -1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389    0.8357   -2.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    0.8192   -1.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.4949   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865    2.2782   -2.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    2.4210   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283    3.2079   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    3.9306   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    1.7436    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3441    1.8877    1.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727    1.2679    2.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    0.9565   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844   -0.4270   -1.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    0.2772   -2.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    1.1504   -2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891   -0.2426   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0765   -3.1470    3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9603   -1.7737    3.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6349   -2.3538    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -0.1703    2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966    0.1243    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -2.2449    2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -2.7204    3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -4.2233    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -3.9879    2.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    0.0237   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -1.5719   -0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -2.7695   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -1.7317    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -0.7600   -2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    1.5903   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274    1.3839   -3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699    2.8031   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    5.0004   -1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6993    3.8618   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    3.5053   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9843    0.2025    2.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    1.2699    2.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    1.7979    3.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    0.4682    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    1.7779   -3.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244    1.7875   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    0.5941   -3.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5551    0.4048   -0.7056 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
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  9 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28  4  1  0
 24 15  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  8 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₆

Average Molecular Weight

388.4541

Monoisotopic Molecular Weight

388.188588628

IUPAC Name

2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol

Traditional Name

2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4-dimethoxyphenyl)propan-1-ol

CAS Registry Number

41535-92-6

SMILES

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

InChI Identifier

InChI=1S/C22H28O6/c1-7-8-15-11-19(26-5)22(20(12-15)27-6)28-14(2)21(23)16-9-10-17(24-3)18(13-16)25-4/h7,9-14,21,23H,1,8H2,2-6H3

InChI Key

IQBXVNSNERBTIG-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
M-dimethoxybenzene
O-dimethoxybenzene
Dimethoxybenzene
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ether
Alcohol
Aromatic alcohol
Hydrocarbon derivative
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

Cell membrane (HMDB: HMDB0030825)

Cellular substructure

Membrane (HMDB: HMDB0030825)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030825)

Source

Endogenous

Endogenous (HMDB: HMDB0030825)

Plant

Plant (HMDB: HMDB0030825)

Exogenous

Food

Food (HMDB: HMDB0030825)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	65 - 66 °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	0.0041 g/L	ALOGPS
logP	4.15	ALOGPS
logP	3.79	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	107.66 m³·mol⁻¹	ChemAxon
Polarizability	42.11 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]+	190.567	31661259
DarkChem	[M-H]-	188.101	31661259
DeepCCS	[M+H]+	191.731	30932474
DeepCCS	[M-H]-	189.373	30932474
DeepCCS	[M-2H]-	223.573	30932474
DeepCCS	[M+Na]+	198.801	30932474
AllCCS	[M+H]+	198.0	32859911
AllCCS	[M+H-H2O]+	195.3	32859911
AllCCS	[M+NH4]+	200.5	32859911
AllCCS	[M+Na]+	201.2	32859911
AllCCS	[M-H]-	199.6	32859911
AllCCS	[M+Na-2H]-	199.9	32859911
AllCCS	[M+HCOO]-	200.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1	3938.2	Standard polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1	2828.4	Standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C=C1	2883.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol,1TMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C)C2=CC=C(OC)C(OC)=C2)C(OC)=C1	2659.4	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol,1TBDMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C(OC)=C2)C(OC)=C1	2923.4	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-(3,4-dimethoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-01bi-0912000000-0215b42a9e4e2a579a14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol GC-MS (1 TMS) - 70eV, Positive	splash10-009j-8690400000-a0cd2a2ffccde09dea7e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-000i-0309000000-16c2fde57a49a68f3ab4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-0002-0912000000-3734fd8083eed9ac74bc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-004j-0900000000-9bff345360295a9d6b99	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-000i-0309000000-9e3736411d0205ff9dd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-002o-0901000000-5d59c35ce8ecb9255e78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-004j-0900000000-27f88db7e270022d87a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-0079-0519000000-7a8194758f384ee8cd26	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-0002-1914000000-58c64160910a0c455f52	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-000i-0901000000-21f8f845847eac5b7620	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-000i-0209000000-6e0995bbde048982e851	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-004i-0901000000-ab6a47cdba13d6759333	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-004i-2912000000-3bcf93160eeeaf651a9e	2021-09-24	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

FDB002781

KNApSAcK ID

C00054630

Chemspider ID

35013268

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71437670

PDB ID

Not Available

ChEBI ID

175945

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-(3,4-dimethoxyphenyl)-1-propanol (HMDB0030825)

MOL for HMDB0030825 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol)

3D MOL for HMDB0030825 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol)

3D SDF for HMDB0030825 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol)

3D-SDF for HMDB0030825 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol)

PDB for HMDB0030825 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol)

3D PDB for HMDB0030825 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol)

SMILES for HMDB0030825 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol)

INCHI for HMDB0030825 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol)

Structure for HMDB0030825 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol)

3D Structure for HMDB0030825 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-dimethoxyphenyl)-1-propanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra