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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:16 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030826

Secondary Accession Numbers

HMDB30826

Metabolite Identification

Common Name

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

Description

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

Structure

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


  Mrv0541 05061305322D          

 27 29  0  0  0  0            999 V2000
    9.7092    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    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
  8  7  2  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  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 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 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0030826
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.0772   -0.8410    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987   -0.7816   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -0.4784   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -0.2652   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    0.9974   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.1554    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    2.3968    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    3.5053    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.1006    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    0.2692    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.5424    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.8884    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -0.5482    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -0.9170    2.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -0.2103    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    0.5544    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072    0.8661    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8746    0.4125   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.3566   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.6609   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -0.6786   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0001   -0.4149   -2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0321    0.5556   -1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.1499    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -2.2153    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -3.4949   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.3307   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -0.6796    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184   -1.0694    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -0.9522   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    0.3883   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -1.3443   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    1.8367   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.4381    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978    3.5850   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    4.4269    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.6614   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    2.1714    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    1.8395    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    2.6998    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -1.4537    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -0.3119    3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    0.9438    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016    1.4757    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484   -1.2711   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -0.0072   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5712   -1.3210   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -4.2494    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -3.8912    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -3.4987   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -2.3171   -0.8345 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27  4  1  0
 20 15  1  0
 23 18  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
 20 45  1  0
 22 46  1  0
 22 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  0
M  END


  Mrv0541 05061305322D          

 27 29  0  0  0  0            999 V2000
    9.7092    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    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
  8  7  2  0  0  0  0
 13  2  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  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 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 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
 27 13  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030826

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3

> <INCHI_KEY>
RRMZKOOCNBRGQT-UHFFFAOYSA-N

> <FORMULA>
C21H24O6

> <MOLECULAR_WEIGHT>
372.4117

> <EXACT_MASS>
372.1572885

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.32462690566311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propan-1-ol

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.732749419666666

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.411137838079714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.493768309623933

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
100.49569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030826
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.0772   -0.8410    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987   -0.7816   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -0.4784   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -0.2652   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    0.9974   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.1554    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    2.3968    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    3.5053    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.1006    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    0.2692    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.5424    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.8884    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -0.5482    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -0.9170    2.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -0.2103    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    0.5544    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072    0.8661    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8746    0.4125   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.3566   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.6609   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -0.6786   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0001   -0.4149   -2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0321    0.5556   -1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.1499    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -2.2153    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -3.4949   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.3307   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -0.6796    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184   -1.0694    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -0.9522   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    0.3883   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -1.3443   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    1.8367   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.4381    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978    3.5850   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    4.4269    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.6614   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    2.1714    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    1.8395    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    2.6998    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -1.4537    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -0.3119    3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    0.9438    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016    1.4757    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484   -1.2711   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -0.0072   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5712   -1.3210   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -4.2494    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -3.8912    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -3.4987   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -2.3171   -0.8345 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27  4  1  0
 20 15  1  0
 23 18  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
 20 45  1  0
 22 46  1  0
 22 47  1  0
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  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      18.124   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.789  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.455   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.790   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.790   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.456   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.123   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.456   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.789   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      14.123  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.455   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.322  -0.476   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.455  -0.770   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    8   15                                                       
CONECT    8    7   16                                                       
CONECT    9   14   18                                                       
CONECT   10   14   19                                                       
CONECT   11   15   17                                                       
CONECT   12   25   26                                                       
CONECT   13    2   20   27                                                  
CONECT   14    6    9   10                                                  
CONECT   15    7   11   20                                                  
CONECT   16    8   17   25                                                  
CONECT   17   11   16   26                                                  
CONECT   18    9   21   23                                                  
CONECT   19   10   21   24                                                  
CONECT   20   13   15   22                                                  
CONECT   21   18   19   27                                                  
CONECT   22   20                                                            
CONECT   23    3   18                                                       
CONECT   24    4   19                                                       
CONECT   25   12   16                                                       
CONECT   26   12   17                                                       
CONECT   27   13   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0030826
HETATM    1  C1  UNL     1       6.077  -0.841   0.836  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.299  -0.782  -0.467  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.202  -0.478  -1.406  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.907  -0.265  -0.722  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.509   0.997  -0.293  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.283   1.155   0.346  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.863   2.397   0.784  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.714   3.505   0.564  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.435   0.101   0.575  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.273   0.269   1.184  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.014   0.542   0.856  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.538   1.888   1.376  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.017  -0.548   1.141  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.107  -0.917   2.461  1.00  0.00           O  
HETATM   15  C12 UNL     1      -3.340  -0.210   0.614  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.252   0.554   1.302  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.507   0.866   0.783  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.875   0.413  -0.447  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.980  -0.357  -1.161  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.744  -0.661  -0.645  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.605  -0.679  -2.365  1.00  0.00           O  
HETATM   22  C18 UNL     1      -7.000  -0.415  -2.248  1.00  0.00           C  
HETATM   23  O5  UNL     1      -7.032   0.556  -1.212  1.00  0.00           O  
HETATM   24  C19 UNL     1       1.835  -1.150   0.146  1.00  0.00           C  
HETATM   25  O6  UNL     1       0.979  -2.215   0.377  1.00  0.00           O  
HETATM   26  C20 UNL     1       1.389  -3.495  -0.061  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.066  -1.331  -0.499  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.121  -0.680   1.292  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.918  -1.069   1.505  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.280  -0.952  -0.873  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.509   0.388  -2.020  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.102  -1.344  -2.096  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.164   1.837  -0.464  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.658   3.438   1.128  1.00  0.00           H  
HETATM   35  H8  UNL     1       2.998   3.585  -0.513  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.188   4.427   0.919  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.047   0.661  -0.273  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.472   2.171   0.817  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.817   1.839   2.435  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.828   2.700   1.138  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.643  -1.454   0.576  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.598  -0.312   3.024  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.033   0.944   2.273  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.202   1.476   1.362  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.048  -1.271  -1.223  1.00  0.00           H  
HETATM   46  H19 UNL     1      -7.431  -0.007  -3.175  1.00  0.00           H  
HETATM   47  H20 UNL     1      -7.571  -1.321  -1.949  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.573  -4.249   0.092  1.00  0.00           H  
HETATM   49  H22 UNL     1       2.248  -3.891   0.547  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.737  -3.499  -1.116  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.375  -2.317  -0.835  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   20
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   23
CONECT   19   20   20   21
CONECT   20   45
CONECT   21   22
CONECT   22   23   46   47
CONECT   24   25   27   27
CONECT   25   26
CONECT   26   48   49   50
CONECT   27   51
END

HMDB0030826
     RDKit          3D
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol
 51 53  0  0  0  0  0  0  0  0999 V2000
    6.0772   -0.8410    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2987   -0.7816   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2017   -0.4784   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -0.2652   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    0.9974   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2831    1.1554    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632    2.3968    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    3.5053    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.1006    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    0.2692    1.1836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.5424    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383    1.8884    1.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -0.5482    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -0.9170    2.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3396   -0.2103    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    0.5544    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5072    0.8661    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8746    0.4125   -0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -0.3566   -1.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -0.6609   -0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -0.6786   -2.3646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0001   -0.4149   -2.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0321    0.5556   -1.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -1.1499    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788   -2.2153    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3887   -3.4949   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.3307   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -0.6796    1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9184   -1.0694    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801   -0.9522   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    0.3883   -2.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -1.3443   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    1.8367   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    3.4381    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978    3.5850   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    4.4269    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.6614   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    2.1714    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168    1.8395    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    2.6998    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -1.4537    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -0.3119    3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    0.9438    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2016    1.4757    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0484   -1.2711   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -0.0072   -3.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5712   -1.3210   -1.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -4.2494    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -3.8912    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -3.4987   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -2.3171   -0.8345 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  2  0
 27  4  1  0
 20 15  1  0
 23 18  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₆

Average Molecular Weight

372.4117

Monoisotopic Molecular Weight

372.1572885

IUPAC Name

1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propan-1-ol

Traditional Name

1-(2H-1,3-benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propan-1-ol

CAS Registry Number

50354-29-5

SMILES

COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3

InChI Key

RRMZKOOCNBRGQT-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
Dimethoxybenzene
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030826)

Cellular substructure

Membrane (HMDB: HMDB0030826)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030826)

Source

Endogenous

Endogenous (HMDB: HMDB0030826)

Plant

Plant (HMDB: HMDB0030826)

Exogenous

Food

Food (HMDB: HMDB0030826)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

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	0.012 g/L	ALOGPS
logP	3.87	ALOGPS
logP	3.73	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.41	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	8	ChemAxon
Refractivity	100.5 m³·mol⁻¹	ChemAxon
Polarizability	39.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.298	31661259
DarkChem	[M-H]-	184.432	31661259
DeepCCS	[M+H]+	187.082	30932474
DeepCCS	[M-H]-	184.717	30932474
DeepCCS	[M-2H]-	219.015	30932474
DeepCCS	[M+Na]+	194.697	30932474
AllCCS	[M+H]+	192.0	32859911
AllCCS	[M+H-H2O]+	189.2	32859911
AllCCS	[M+NH4]+	194.7	32859911
AllCCS	[M+Na]+	195.4	32859911
AllCCS	[M-H]-	193.0	32859911
AllCCS	[M+Na-2H]-	192.9	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC2=C(OCO2)C=C1	3685.4	Standard polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC2=C(OCO2)C=C1	2738.9	Standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC2=C(OCO2)C=C1	2833.8	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-methylenedioxyphenyl)-1-propanol,1TMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C)C2=CC=C3OCOC3=C2)C(OC)=C1	2750.0	Semi standard non polar	33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol,1TBDMS,isomer #1	C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C3OCOC3=C2)C(OC)=C1	2973.9	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-methylenedioxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uka-2912000000-9e37079f503c548ab87c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol GC-MS (1 TMS) - 70eV, Positive	splash10-00fr-9670300000-6bd45e3cbaf43e726a6d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-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-methylenedioxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-00di-0309000000-ec37b27ed3e20eb5aabe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-00b9-0912000000-8b1404f643238d2c991e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-004i-0900000000-b60804bfd7cf8061db47	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-00di-0309000000-5403aeb00bbde6ca9b1a	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-methylenedioxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-00fu-0901000000-4a952945b68bbcc3059a	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-methylenedioxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-00b9-0900000000-f0c59afa885f0e32562f	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-methylenedioxyphenyl)-1-propanol 10V, Negative-QTOF	splash10-00di-0209000000-e3d4c57d0cadd70ff7e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol 20V, Negative-QTOF	splash10-00b9-0903000000-4526a2e62acbc0cdf635	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol 40V, Negative-QTOF	splash10-004i-2912000000-8da1aef648f690ca99e0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol 10V, Positive-QTOF	splash10-05fr-0409000000-b60ec463e5790bb81ffc	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-methylenedioxyphenyl)-1-propanol 20V, Positive-QTOF	splash10-004i-0903000000-0cc222053cd14bf4507a	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-methylenedioxyphenyl)-1-propanol 40V, Positive-QTOF	splash10-024i-0901000000-0d9f2e2d19f67513fa38	2021-09-23	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

FDB002782

KNApSAcK ID

C00054631

Chemspider ID

8243413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10067873

PDB ID

Not Available

ChEBI ID

175784

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-methylenedioxyphenyl)-1-propanol (HMDB0030826)

MOL for HMDB0030826 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol)

3D MOL for HMDB0030826 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol)

3D SDF for HMDB0030826 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol)

3D-SDF for HMDB0030826 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol)

PDB for HMDB0030826 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol)

3D PDB for HMDB0030826 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol)

SMILES for HMDB0030826 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol)

INCHI for HMDB0030826 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol)

Structure for HMDB0030826 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol)

3D Structure for HMDB0030826 (2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4-methylenedioxyphenyl)-1-propanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra