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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:13 UTC

Update Date

2022-03-07 02:53:06 UTC

HMDB ID

HMDB0031753

Secondary Accession Numbers

HMDB31753

Metabolite Identification

Common Name

2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol

Description

2-(4-Allyl-2-methoxyphenoxy)-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. Based on a literature review very few articles have been published on 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol.

Structure

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


  Mrv0541 05061306072D          

 25 26  0  0  0  0            999 V2000
   -4.2868   -2.4750    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
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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    3.3000    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
   -2.8579    0.8250    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
   -2.1434    4.5375    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
   -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
   -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
   -1.4289    4.9500    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
   -5.0013    1.2375    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
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  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 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23 18  1  0  0  0  0
 24  4  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
M  END

HMDB0031753
     RDKit          3D
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol
 49 50  0  0  0  0  0  0  0  0999 V2000
    4.9777   -2.6945    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -2.2066    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062   -1.0648   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -0.5019   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -0.9948   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.4342   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.5774   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    1.1771    0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.9649   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    2.2554   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    0.5410    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.6605    1.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    0.4327    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174    1.4754    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3319    1.4094    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891    0.3332   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0932    0.2536   -1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292   -0.7160   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -1.7941   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -2.9107   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -0.6219   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.0474    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    2.0745    1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    2.5582    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    0.5262    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -3.5325    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -2.2589    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060   -2.6797    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -0.2922   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.3558   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -1.7938   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.8242   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    0.1443   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    3.0775   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    2.4562   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    2.1309   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    1.2824    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -0.6766    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.3357    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    2.1995    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546    1.0084   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -2.6761   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -3.3886   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -3.6674   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.4234   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    3.4069    3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    1.7111    3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    2.8868    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    0.9030    1.1049 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  7 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  4  1  0
 21 13  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END


  Mrv0541 05061306072D          

 25 26  0  0  0  0            999 V2000
   -4.2868   -2.4750    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
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    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    3.3000    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
   -2.8579    0.8250    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
   -2.1434    4.5375    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
   -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
   -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
   -1.4289    4.9500    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    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
   -5.0013    1.2375    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
  5  1  2  0  0  0  0
  6  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  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 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23 18  1  0  0  0  0
 24  4  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031753

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5,7-13,20-22H,1,6H2,2-4H3

> <INCHI_KEY>
PDALBPBLFWHDRD-UHFFFAOYSA-N

> <FORMULA>
C20H24O5

> <MOLECULAR_WEIGHT>
344.4016

> <EXACT_MASS>
344.162373878

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09238823683676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-hydroxy-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-2-methoxyphenol

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.805950630333333

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.559406254017652

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908823992053152

> <JCHEM_PKA_STRONGEST_BASIC>
-3.484309190703377

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
96.7097

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-hydroxy-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031753
     RDKit          3D
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol
 49 50  0  0  0  0  0  0  0  0999 V2000
    4.9777   -2.6945    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -2.2066    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062   -1.0648   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -0.5019   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -0.9948   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.4342   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.5774   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    1.1771    0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.9649   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    2.2554   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    0.5410    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.6605    1.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    0.4327    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174    1.4754    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3319    1.4094    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891    0.3332   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0932    0.2536   -1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292   -0.7160   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -1.7941   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -2.9107   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -0.6219   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.0474    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    2.0745    1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    2.5582    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    0.5262    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -3.5325    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -2.2589    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060   -2.6797    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -0.2922   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.3558   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -1.7938   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.8242   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    0.1443   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    3.0775   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    2.4562   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    2.1309   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    1.2824    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -0.6766    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.3357    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    2.1995    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546    1.0084   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -2.6761   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -3.3886   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -3.6674   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.4234   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    3.4069    3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    1.7111    3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    2.8868    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    0.9030    1.1049 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  7 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  4  1  0
 21 13  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  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      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   13                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    1    6                                                       
CONECT    6    5   14                                                       
CONECT    7   10   14                                                       
CONECT    8    9   15                                                       
CONECT    9    8   16                                                       
CONECT   10    7   17                                                       
CONECT   11   14   19                                                       
CONECT   12   15   18                                                       
CONECT   13    2   20   25                                                  
CONECT   14    6    7   11                                                  
CONECT   15    8   12   20                                                  
CONECT   16    9   18   21                                                  
CONECT   17   10   19   25                                                  
CONECT   18   12   16   23                                                  
CONECT   19   11   17   24                                                  
CONECT   20   13   15   22                                                  
CONECT   21   16                                                            
CONECT   22   20                                                            
CONECT   23    3   18                                                       
CONECT   24    4   19                                                       
CONECT   25   13   17                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0031753
HETATM    1  C1  UNL     1       4.978  -2.695   1.147  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.916  -2.207   0.313  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.606  -1.065  -0.559  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.257  -0.502  -0.361  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.193  -0.995  -1.087  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.926  -0.434  -0.888  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.687   0.577  -0.009  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.496   1.177   0.245  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.762   0.965  -0.280  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.226   2.255  -0.952  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.766   0.541   0.763  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.345  -0.661   1.321  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.132   0.433   0.288  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.017   1.475   0.584  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.332   1.409   0.144  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.789   0.333  -0.583  1.00  0.00           C  
HETATM   17  O3  UNL     1      -7.093   0.254  -1.028  1.00  0.00           O  
HETATM   18  C15 UNL     1      -4.929  -0.716  -0.891  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.364  -1.794  -1.612  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.615  -2.911  -1.989  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.613  -0.622  -0.435  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.798   1.047   0.709  1.00  0.00           C  
HETATM   23  O5  UNL     1       2.593   2.074   1.612  1.00  0.00           O  
HETATM   24  C19 UNL     1       3.692   2.558   2.345  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.040   0.526   0.539  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.232  -3.533   1.777  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.990  -2.259   1.189  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.906  -2.680   0.304  1.00  0.00           H  
HETATM   29  H4  UNL     1       6.393  -0.292  -0.367  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.691  -1.356  -1.629  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.303  -1.794  -1.802  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.084  -0.824  -1.461  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.698   0.144  -1.024  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.165   3.078  -0.228  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.611   2.456  -1.866  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.257   2.131  -1.316  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.738   1.282   1.620  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.456  -0.677   2.306  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.713   2.336   1.145  1.00  0.00           H  
HETATM   40  H15 UNL     1      -6.051   2.200   0.352  1.00  0.00           H  
HETATM   41  H16 UNL     1      -7.755   1.008  -0.820  1.00  0.00           H  
HETATM   42  H17 UNL     1      -3.933  -2.676  -2.838  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.054  -3.389  -1.184  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.351  -3.667  -2.372  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.907  -1.423  -0.654  1.00  0.00           H  
HETATM   46  H21 UNL     1       3.421   3.407   3.002  1.00  0.00           H  
HETATM   47  H22 UNL     1       4.023   1.711   3.002  1.00  0.00           H  
HETATM   48  H23 UNL     1       4.542   2.887   1.697  1.00  0.00           H  
HETATM   49  H24 UNL     1       4.905   0.903   1.105  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   28
CONECT    3    4   29   30
CONECT    4    5    5   25
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   22
CONECT    8    9
CONECT    9   10   11   33
CONECT   10   34   35   36
CONECT   11   12   13   37
CONECT   12   38
CONECT   13   14   14   21
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   18
CONECT   17   41
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   42   43   44
CONECT   21   45
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   46   47   48
CONECT   25   49
END

HMDB0031753
     RDKit          3D
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol
 49 50  0  0  0  0  0  0  0  0999 V2000
    4.9777   -2.6945    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -2.2066    0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062   -1.0648   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -0.5019   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1932   -0.9948   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -0.4342   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    0.5774   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    1.1771    0.2447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7619    0.9649   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    2.2554   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    0.5410    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -0.6605    1.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    0.4327    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0174    1.4754    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3319    1.4094    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891    0.3332   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0932    0.2536   -1.0277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292   -0.7160   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644   -1.7941   -1.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -2.9107   -1.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -0.6219   -0.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    1.0474    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    2.0745    1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    2.5582    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0397    0.5262    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325   -3.5325    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901   -2.2589    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9060   -2.6797    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -0.2922   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -1.3558   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034   -1.7938   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0836   -0.8242   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976    0.1443   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    3.0775   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108    2.4562   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2571    2.1309   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    1.2824    1.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4565   -0.6766    2.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.3357    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0515    2.1995    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546    1.0084   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330   -2.6761   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -3.3886   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -3.6674   -2.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073   -1.4234   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    3.4069    3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    1.7111    3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418    2.8868    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    0.9030    1.1049 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
  7 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25  4  1  0
 21 13  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₅

Average Molecular Weight

344.4016

Monoisotopic Molecular Weight

344.162373878

IUPAC Name

4-{1-hydroxy-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-2-methoxyphenol

Traditional Name

4-{1-hydroxy-2-[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propyl}-2-methoxyphenol

CAS Registry Number

108907-55-7

SMILES

COC1=C(O)C=CC(=C1)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1

InChI Identifier

InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5,7-13,20-22H,1,6H2,2-4H3

InChI Key

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031753)
Cell membrane (HMDB: HMDB0031753)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031753)

Source

Endogenous

Endogenous (HMDB: HMDB0031753)

Plant

Plant (HMDB: HMDB0031753)

Exogenous

Food

Food (HMDB: HMDB0031753)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0031753)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.025 g/L	ALOGPS
logP	3.48	ALOGPS
logP	3.81	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	68.15 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.71 m³·mol⁻¹	ChemAxon
Polarizability	37.09 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]+	181.57	31661259
DarkChem	[M-H]-	178.66	31661259
DeepCCS	[M+H]+	186.402	30932474
DeepCCS	[M-H]-	183.921	30932474
DeepCCS	[M-2H]-	218.336	30932474
DeepCCS	[M+Na]+	193.563	30932474
AllCCS	[M+H]+	186.7	32859911
AllCCS	[M+H-H2O]+	183.7	32859911
AllCCS	[M+NH4]+	189.5	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	187.4	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	187.5	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. Predicted by Afia on May 17, 2022.	6.77 minutes	32390414
Predicted by Siyang on May 30, 2022	13.7668 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.87 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2440.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	280.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	194.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	136.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	644.8 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	612.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1309.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	533.8 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	1425.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	420.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	454.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	258.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	227.7 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol	COC1=C(O)C=CC(=C1)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1	3926.8	Standard polar	33892256
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol	COC1=C(O)C=CC(=C1)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1	2672.7	Standard non polar	33892256
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol	COC1=C(O)C=CC(=C1)C(O)C(C)OC1=C(OC)C=C(CC=C)C=C1	2685.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,1TMS,isomer #1	C=CCC1=CC=C(OC(C)C(O)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC)=C1	2586.2	Semi standard non polar	33892256
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,1TMS,isomer #2	C=CCC1=CC=C(OC(C)C(O[Si](C)(C)C)C2=CC=C(O)C(OC)=C2)C(OC)=C1	2533.2	Semi standard non polar	33892256
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,2TMS,isomer #1	C=CCC1=CC=C(OC(C)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C(OC)=C2)C(OC)=C1	2542.8	Semi standard non polar	33892256
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,1TBDMS,isomer #1	C=CCC1=CC=C(OC(C)C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C2)C(OC)=C1	2844.3	Semi standard non polar	33892256
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,1TBDMS,isomer #2	C=CCC1=CC=C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C(OC)=C2)C(OC)=C1	2804.2	Semi standard non polar	33892256
2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol,2TBDMS,isomer #1	C=CCC1=CC=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	3008.0	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-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ik9-1900000000-26b3f0de7af57f972816	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol GC-MS (2 TMS) - 70eV, Positive	splash10-00di-5490500000-248820bb8715c42ed0dc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-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-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-0002-0309000000-d4df0a3aab70309286c3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-00ne-0902000000-b377db69864dd944bcf4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-0f6t-2900000000-cd0d28cdea94e19339f1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-0006-0409000000-bd3131ff531bb3f1e8cc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-03ka-0901000000-d223436979334b225fd3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-000t-0900000000-add6c1911c2c4d0256b1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-01ox-0944000000-4ae8f4de01eb8f636952	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-0a5a-0910000000-7522a3f93a11c9283e94	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-000j-0900000000-a4d67881e9c1990dae9e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-00ke-0903000000-ef48c2e7663fdde57fa3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-002r-0921000000-c728fe9c73acb1e285d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-0100-0900000000-5d46e3540ff9d7fbae91	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

FDB008422

KNApSAcK ID

C00054562

Chemspider ID

22370015

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14015408

PDB ID

Not Available

ChEBI ID

168785

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-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol (HMDB0031753)

MOL for HMDB0031753 (2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

3D MOL for HMDB0031753 (2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

3D SDF for HMDB0031753 (2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

3D-SDF for HMDB0031753 (2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

PDB for HMDB0031753 (2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

3D PDB for HMDB0031753 (2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

SMILES for HMDB0031753 (2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

INCHI for HMDB0031753 (2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

Structure for HMDB0031753 (2-(4-Allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol)

3D Structure for HMDB0031753 (2-(4-Allyl-2-methoxyphenoxy)-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