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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 02:52:43 UTC

HMDB ID

HMDB0030827

Secondary Accession Numbers

HMDB30827

Metabolite Identification

Common Name

1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate

Description

1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate.

Structure

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

  Mrv0541 05061305322D          

 30 32  0  0  0  0            999 V2000
    4.2868    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    2.1434    1.2375    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    6.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    6.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  2  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 15  2  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 18  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  1  0  0  0  0
M  END

HMDB0030827
     RDKit          3D
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl...
 56 58  0  0  0  0  0  0  0  0999 V2000
   -7.0454   -2.1177   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749   -0.9911   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039   -0.9340   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -0.5325   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    0.6929   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    1.0471   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428    2.2976   -0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    3.1840   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.2267    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    0.5707    1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.0202    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.6878    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.2110   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    1.4369   -0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    2.5786   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    3.9101   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    2.5726   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -0.1760   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.3752   -1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    0.0840   -1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -0.7689   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -1.2930    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -0.9906    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.1000    0.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -1.9458    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   -1.2488   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -1.0283    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -1.8545    1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -3.1396    1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -1.3786    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -2.1777    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6582   -2.9977   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7028   -0.1105    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377   -1.8468   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -0.1372   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839    1.3973   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    3.4127   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    2.7440   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    4.1557   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -1.0586    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    1.7849    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    0.2439    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    0.7822    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -0.8508   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    3.9797   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    3.9808    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    4.6707   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    1.0045   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586    0.4821   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -1.4735    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -2.9642    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -1.4227    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -3.9108    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -3.3939    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -3.3128    3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406   -2.3369    0.3307 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
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30  4  1  0
 23 18  1  0
 26 21  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
M  END

  Mrv0541 05061305322D          

 30 32  0  0  0  0            999 V2000
    4.2868    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    2.1434    1.2375    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    6.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    6.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  2  0  0  0  0
 18  9  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 21 11  2  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 15  2  0  0  0  0
 25  4  1  0  0  0  0
 25 20  1  0  0  0  0
 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
 27 13  1  0  0  0  0
 27 18  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 30 15  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030827

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O7/c1-6-7-16-10-20(25-4)23(21(11-16)26-5)29-14(2)22(30-15(3)24)17-8-9-18-19(12-17)28-13-27-18/h6,8-12,14,22H,1,7,13H2,2-5H3

> <INCHI_KEY>
TXMPVOYUEWSAFV-UHFFFAOYSA-N

> <FORMULA>
C23H26O7

> <MOLECULAR_WEIGHT>
414.4483

> <EXACT_MASS>
414.167853186

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.59974689274601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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]propyl acetate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.17387483

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.27668314076849

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
109.64719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030827
     RDKit          3D
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl...
 56 58  0  0  0  0  0  0  0  0999 V2000
   -7.0454   -2.1177   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749   -0.9911   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039   -0.9340   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -0.5325   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    0.6929   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    1.0471   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428    2.2976   -0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    3.1840   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.2267    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    0.5707    1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.0202    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.6878    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.2110   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    1.4369   -0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    2.5786   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    3.9101   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    2.5726   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -0.1760   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.3752   -1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    0.0840   -1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -0.7689   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -1.2930    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -0.9906    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.1000    0.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -1.9458    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   -1.2488   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -1.0283    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -1.8545    1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -3.1396    1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -1.3786    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -2.1777    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6582   -2.9977   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7028   -0.1105    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377   -1.8468   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -0.1372   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839    1.3973   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    3.4127   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    2.7440   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    4.1557   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -1.0586    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    1.7849    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    0.2439    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    0.7822    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -0.8508   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    3.9797   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    3.9808    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    4.6707   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    1.0045   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586    0.4821   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -1.4735    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -2.9642    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -1.4227    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -3.9108    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -3.3939    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -3.3128    3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406   -2.3369    0.3307 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
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30  4  1  0
 23 18  1  0
 26 21  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 30 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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   6.930   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   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.185  13.217   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   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      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.654  13.056   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.812  11.810   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    1    7                                                       
CONECT    7    6   16                                                       
CONECT    8    9   17                                                       
CONECT    9    8   18                                                       
CONECT   10   16   20                                                       
CONECT   11   16   21                                                       
CONECT   12   17   19                                                       
CONECT   13   27   28                                                       
CONECT   14    2   22   29                                                  
CONECT   15    3   24   30                                                  
CONECT   16    7   10   11                                                  
CONECT   17    8   12   22                                                  
CONECT   18    9   19   27                                                  
CONECT   19   12   18   28                                                  
CONECT   20   10   23   25                                                  
CONECT   21   11   23   26                                                  
CONECT   22   14   17   30                                                  
CONECT   23   20   21   29                                                  
CONECT   24   15                                                            
CONECT   25    4   20                                                       
CONECT   26    5   21                                                       
CONECT   27   13   18                                                       
CONECT   28   13   19                                                       
CONECT   29   14   23                                                       
CONECT   30   15   22                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0030827
HETATM    1  C1  UNL     1      -7.045  -2.118  -0.292  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.375  -0.991  -0.464  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.204  -0.934  -1.329  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.937  -0.532  -0.677  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.382   0.693  -0.916  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.190   1.047  -0.322  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.643   2.298  -0.568  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.334   3.184  -1.423  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.482   0.227   0.533  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.298   0.571   1.106  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.967  -0.020   0.929  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.955   0.688   1.677  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.258   0.211  -0.766  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.374   1.437  -0.637  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.028   2.579  -0.486  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.317   3.910  -0.416  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.263   2.573  -0.402  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.891  -0.176  -0.754  1.00  0.00           C  
HETATM   19  C15 UNL     1       3.636   0.375  -1.735  1.00  0.00           C  
HETATM   20  C16 UNL     1       5.012   0.084  -1.796  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.538  -0.769  -0.827  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.740  -1.293   0.135  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.350  -0.991   0.182  1.00  0.00           C  
HETATM   24  O5  UNL     1       5.489  -2.100   0.976  1.00  0.00           O  
HETATM   25  C20 UNL     1       6.843  -1.946   0.617  1.00  0.00           C  
HETATM   26  O6  UNL     1       6.840  -1.249  -0.613  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.052  -1.028   0.784  1.00  0.00           C  
HETATM   28  O7  UNL     1      -1.356  -1.855   1.637  1.00  0.00           O  
HETATM   29  C22 UNL     1      -1.805  -3.140   1.940  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.244  -1.379   0.184  1.00  0.00           C  
HETATM   31  H1  UNL     1      -7.921  -2.178   0.347  1.00  0.00           H  
HETATM   32  H2  UNL     1      -6.658  -2.998  -0.836  1.00  0.00           H  
HETATM   33  H3  UNL     1      -6.703  -0.110   0.049  1.00  0.00           H  
HETATM   34  H4  UNL     1      -5.038  -1.847  -1.932  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.393  -0.137  -2.125  1.00  0.00           H  
HETATM   36  H6  UNL     1      -3.884   1.397  -1.571  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.305   3.413  -0.881  1.00  0.00           H  
HETATM   38  H8  UNL     1      -2.598   2.744  -2.402  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.798   4.156  -1.546  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.904  -1.059   0.929  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.674   1.785   1.904  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.037   0.244   2.742  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.008   0.782   1.397  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.157  -0.851  -0.877  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.548   3.980  -1.204  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.797   3.981   0.557  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.088   4.671  -0.438  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.253   1.004  -2.503  1.00  0.00           H  
HETATM   49  H19 UNL     1       5.659   0.482  -2.536  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.794  -1.474   0.969  1.00  0.00           H  
HETATM   51  H21 UNL     1       7.263  -2.964   0.418  1.00  0.00           H  
HETATM   52  H22 UNL     1       7.366  -1.423   1.429  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.113  -3.911   1.507  1.00  0.00           H  
HETATM   54  H24 UNL     1      -2.804  -3.394   1.605  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.745  -3.313   3.063  1.00  0.00           H  
HETATM   56  H26 UNL     1      -3.741  -2.337   0.331  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   33
CONECT    3    4   34   35
CONECT    4    5    5   30
CONECT    5    6   36
CONECT    6    7    9    9
CONECT    7    8
CONECT    8   37   38   39
CONECT    9   10   27
CONECT   10   11
CONECT   11   12   13   40
CONECT   12   41   42   43
CONECT   13   14   18   44
CONECT   14   15
CONECT   15   16   17   17
CONECT   16   45   46   47
CONECT   18   19   19   23
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   21   22   26
CONECT   22   23   23   24
CONECT   23   50
CONECT   24   25
CONECT   25   26   51   52
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   53   54   55
CONECT   30   56
END

HMDB0030827
     RDKit          3D
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl...
 56 58  0  0  0  0  0  0  0  0999 V2000
   -7.0454   -2.1177   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749   -0.9911   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039   -0.9340   -1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -0.5325   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    0.6929   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    1.0471   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6428    2.2976   -0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    3.1840   -1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820    0.2267    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    0.5707    1.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.0202    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551    0.6878    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.2110   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3744    1.4369   -0.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    2.5786   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    3.9101   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    2.5726   -0.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908   -0.1760   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.3752   -1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    0.0840   -1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -0.7689   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -1.2930    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -0.9906    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.1000    0.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -1.9458    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403   -1.2488   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517   -1.0283    0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -1.8545    1.6366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047   -3.1396    1.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442   -1.3786    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9209   -2.1777    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6582   -2.9977   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7028   -0.1105    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377   -1.8468   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931   -0.1372   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8839    1.3973   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    3.4127   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    2.7440   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    4.1557   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -1.0586    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    1.7849    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    0.2439    2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    0.7822    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -0.8508   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5480    3.9797   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7965    3.9808    0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    4.6707   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526    1.0045   -2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6586    0.4821   -2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -1.4735    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -2.9642    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -1.4227    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -3.9108    1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -3.3939    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -3.3128    3.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7406   -2.3369    0.3307 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
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30  4  1  0
 23 18  1  0
 26 21  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  8 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 29 53  1  0
 29 54  1  0
 29 55  1  0
 30 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetic acid	Generator

Chemical Formula

C₂₃H₂₆O₇

Average Molecular Weight

414.4483

Monoisotopic Molecular Weight

414.167853186

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H26O7/c1-6-7-16-10-20(25-4)23(21(11-16)26-5)29-14(2)22(30-15(3)24)17-8-9-18-19(12-17)28-13-27-18/h6,8-12,14,22H,1,7,13H2,2-5H3

InChI Key

TXMPVOYUEWSAFV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Benzodioxole
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030827)
Cell membrane (HMDB: HMDB0030827)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030827)

Source

Endogenous

Endogenous (HMDB: HMDB0030827)

Plant

Plant (HMDB: HMDB0030827)

Exogenous

Food

Food (HMDB: HMDB0030827)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030827)

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	0.0026 g/L	ALOGPS
logP	4.73	ALOGPS
logP	4.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.45 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	109.65 m³·mol⁻¹	ChemAxon
Polarizability	43.6 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]+	195.518	31661259
DarkChem	[M-H]-	194.006	31661259
DeepCCS	[M+H]+	194.078	30932474
DeepCCS	[M-H]-	191.72	30932474
DeepCCS	[M-2H]-	225.657	30932474
DeepCCS	[M+Na]+	200.885	30932474
AllCCS	[M+H]+	201.5	32859911
AllCCS	[M+H-H2O]+	199.0	32859911
AllCCS	[M+NH4]+	203.8	32859911
AllCCS	[M+Na]+	204.5	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	202.4	32859911
AllCCS	[M+HCOO]-	202.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(OC(C)=O)C1=CC2=C(OCO2)C=C1	4063.4	Standard polar	33892256
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(OC(C)=O)C1=CC2=C(OCO2)C=C1	2970.4	Standard non polar	33892256
1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate	COC1=CC(CC=C)=CC(OC)=C1OC(C)C(OC(C)=O)C1=CC2=C(OCO2)C=C1	2871.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6819000000-629b97ed46fcf1ca5dfc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 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 - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 10V, Positive-QTOF	splash10-01b9-1229600000-b351f8b3e4750f652d94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 20V, Positive-QTOF	splash10-02mj-1945100000-7b194a0648050b9bbdf0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 40V, Positive-QTOF	splash10-004i-1900000000-4e4d95e531c0ea355167	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 10V, Negative-QTOF	splash10-03di-3316900000-bc0c03d577581dc3f1fd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 20V, Negative-QTOF	splash10-0006-2913100000-a38b7978a12d74035f3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 40V, Negative-QTOF	splash10-056u-2900000000-57ea5264901a72ef9341	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 10V, Negative-QTOF	splash10-03di-3214900000-436b7ddb072f6136adf0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 20V, Negative-QTOF	splash10-0a4i-9422100000-78a4a7e1eaec3bc8b4b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 40V, Negative-QTOF	splash10-056r-5912100000-ba47c2996b8602d4cec1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 10V, Positive-QTOF	splash10-0a4i-0619200000-6a88f730fa7f7570210d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 20V, Positive-QTOF	splash10-06vi-0923000000-519edb63bc8d7257ac86	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate 40V, Positive-QTOF	splash10-01t9-0900000000-7968a528136594658b27	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

FDB002783

KNApSAcK ID

Not Available

Chemspider ID

35013269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751084

PDB ID

Not Available

ChEBI ID

175310

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 1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate (HMDB0030827)

MOL for HMDB0030827 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate)

3D MOL for HMDB0030827 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate)

3D SDF for HMDB0030827 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate)

3D-SDF for HMDB0030827 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate)

PDB for HMDB0030827 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate)

3D PDB for HMDB0030827 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate)

SMILES for HMDB0030827 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate)

INCHI for HMDB0030827 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate)

Structure for HMDB0030827 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate)

3D Structure for HMDB0030827 (1-(2H-1,3-Benzodioxol-5-yl)-2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]propyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra