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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:15 UTC

Update Date

2022-03-07 02:52:34 UTC

HMDB ID

HMDB0030504

Secondary Accession Numbers

HMDB30504

Metabolite Identification

Common Name

(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol

Description

(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol has been detected, but not quantified in, gingers (Zingiber officinale). This could make (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol.

Structure

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


  Mrv0541 05061305162D          

 29 31  0  0  0  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  1  0  0  0  0
 21 10  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27 20  1  0  0  0  0
 28  3  1  0  0  0  0
 28 21  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  1  0  0  0  0
M  END

HMDB0030504
     RDKit          3D
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-...
 57 59  0  0  0  0  0  0  0  0999 V2000
    4.5341   -1.4140    3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.9947    2.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431    0.0228    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    0.6053    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    1.6172    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    2.2048    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    1.6103   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    0.1285    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -0.1299    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.3572    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -0.8115    3.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -1.5313    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -1.0882   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.6818   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.4212   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -0.0993   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674    0.1617   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    0.1070    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -0.0492   -2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    0.2627   -2.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -0.3074   -3.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -0.2314   -4.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -0.4580   -5.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -0.6176   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.2123   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    2.0139   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    1.4266   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.4283    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483   -0.1553    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -1.8109    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -2.2671    3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.5168    3.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.2804    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    2.2906    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    3.2925    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.7688   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    2.1316    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.4024   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.6168    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.1080    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    0.5306    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -1.2929    3.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -2.3711    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -1.8870    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -2.0570   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.4375    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344   -0.9163    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    0.7945    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838    0.5224    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155    0.4508   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.5283   -5.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    0.0883   -6.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.0348   -4.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.8276   -3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    2.8046   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    1.7471   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -0.8899    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 13 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25  8  1  0
 24 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 29 57  1  0
M  END


  Mrv0541 05061305162D          

 29 31  0  0  0  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    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
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  2  0  0  0  0
 20  9  1  0  0  0  0
 21 10  2  0  0  0  0
 22 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 22  1  0  0  0  0
 26  1  1  0  0  0  0
 26 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27 20  1  0  0  0  0
 28  3  1  0  0  0  0
 28 21  1  0  0  0  0
 29 16  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030504

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-26-19-8-13(5-7-17(19)24)4-6-16-11-15(23)12-18(29-16)14-9-20(27-2)22(25)21(10-14)28-3/h5,7-10,15-16,18,23-25H,4,6,11-12H2,1-3H3

> <INCHI_KEY>
FSJJNEYYEKNFEZ-UHFFFAOYSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.4535

> <EXACT_MASS>
404.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.73163463991756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.6641748319999996

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.320862222929724

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.259416664386018

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7633460839168977

> <JCHEM_POLAR_SURFACE_AREA>
97.61000000000001

> <JCHEM_REFRACTIVITY>
108.00979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030504
     RDKit          3D
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-...
 57 59  0  0  0  0  0  0  0  0999 V2000
    4.5341   -1.4140    3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.9947    2.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431    0.0228    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    0.6053    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    1.6172    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    2.2048    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    1.6103   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    0.1285    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -0.1299    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.3572    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -0.8115    3.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -1.5313    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -1.0882   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.6818   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.4212   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -0.0993   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674    0.1617   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    0.1070    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -0.0492   -2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    0.2627   -2.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -0.3074   -3.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -0.2314   -4.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -0.4580   -5.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -0.6176   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.2123   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    2.0139   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    1.4266   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.4283    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483   -0.1553    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -1.8109    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -2.2671    3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.5168    3.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.2804    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    2.2906    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    3.2925    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.7688   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    2.1316    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.4024   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.6168    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.1080    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    0.5306    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -1.2929    3.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -2.3711    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -1.8870    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -2.0570   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.4375    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344   -0.9163    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    0.7945    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838    0.5224    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155    0.4508   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.5283   -5.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    0.0883   -6.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.0348   -4.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.8276   -3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    2.8046   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    1.7471   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -0.8899    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 13 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25  8  1  0
 24 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 29 57  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   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -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      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -7.700   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  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4    6   13                                                       
CONECT    5    7   13                                                       
CONECT    6    4   16                                                       
CONECT    7    5   17                                                       
CONECT    8   13   19                                                       
CONECT    9   14   20                                                       
CONECT   10   14   21                                                       
CONECT   11   15   16                                                       
CONECT   12   15   18                                                       
CONECT   13    4    5    8                                                  
CONECT   14    9   10   18                                                  
CONECT   15   11   12   23                                                  
CONECT   16    6   11   29                                                  
CONECT   17    7   19   24                                                  
CONECT   18   12   14   29                                                  
CONECT   19    8   17   26                                                  
CONECT   20    9   22   27                                                  
CONECT   21   10   22   28                                                  
CONECT   22   20   21   25                                                  
CONECT   23   15                                                            
CONECT   24   17                                                            
CONECT   25   22                                                            
CONECT   26    1   19                                                       
CONECT   27    2   20                                                       
CONECT   28    3   21                                                       
CONECT   29   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0030504
HETATM    1  C1  UNL     1       4.534  -1.414   3.217  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.499  -0.995   2.283  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.143   0.023   1.388  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.899   0.605   1.436  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.492   1.617   0.574  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.143   2.205   0.704  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.057   1.610  -0.083  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.776   0.129   0.173  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.433  -0.130   1.594  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.067  -0.357   1.834  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.241  -0.812   3.134  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.360  -1.531   0.919  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.146  -1.088  -0.462  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.414  -0.682  -1.103  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.531  -0.421  -0.358  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.752  -0.099  -0.957  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.867   0.162  -0.187  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.752   0.107   1.229  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.812  -0.049  -2.313  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.993   0.263  -2.948  1.00  0.00           O  
HETATM   21  C17 UNL     1      -3.696  -0.307  -3.119  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.860  -0.231  -4.476  1.00  0.00           O  
HETATM   23  C18 UNL     1      -2.737  -0.458  -5.335  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.516  -0.618  -2.504  1.00  0.00           C  
HETATM   25  O6  UNL     1      -0.173  -0.212  -0.759  1.00  0.00           O  
HETATM   26  C20 UNL     1       4.433   2.014  -0.359  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.687   1.427  -0.410  1.00  0.00           C  
HETATM   28  C22 UNL     1       6.069   0.428   0.451  1.00  0.00           C  
HETATM   29  O7  UNL     1       7.348  -0.155   0.380  1.00  0.00           O  
HETATM   30  H1  UNL     1       3.623  -1.811   2.690  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.886  -2.267   3.834  1.00  0.00           H  
HETATM   32  H3  UNL     1       4.281  -0.517   3.839  1.00  0.00           H  
HETATM   33  H4  UNL     1       3.177   0.280   2.182  1.00  0.00           H  
HETATM   34  H5  UNL     1       1.889   2.291   1.804  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.191   3.292   0.394  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.219   1.769  -1.154  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.104   2.132   0.195  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.715  -0.402  -0.077  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.743   0.617   2.328  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.887  -1.108   1.940  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.646   0.531   1.616  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.452  -1.293   3.471  1.00  0.00           H  
HETATM   43  H14 UNL     1      -0.688  -2.371   1.236  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.373  -1.887   1.121  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.875  -2.057  -1.047  1.00  0.00           H  
HETATM   46  H17 UNL     1      -3.546  -0.438   0.726  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.534  -0.916   1.595  1.00  0.00           H  
HETATM   48  H19 UNL     1      -4.931   0.794   1.560  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.684   0.522   1.703  1.00  0.00           H  
HETATM   50  H21 UNL     1      -6.815   0.451  -2.390  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.590  -1.528  -5.520  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.909   0.088  -6.300  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.810  -0.035  -4.914  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.622  -0.828  -3.053  1.00  0.00           H  
HETATM   55  H26 UNL     1       4.147   2.805  -1.061  1.00  0.00           H  
HETATM   56  H27 UNL     1       6.423   1.747  -1.156  1.00  0.00           H  
HETATM   57  H28 UNL     1       7.595  -0.890   1.027  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   33
CONECT    5    6   26   26
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   25   38
CONECT    9   10   39   40
CONECT   10   11   12   41
CONECT   11   42
CONECT   12   13   43   44
CONECT   13   14   25   45
CONECT   14   15   15   24
CONECT   15   16   46
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   47   48   49
CONECT   19   20   21
CONECT   20   50
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   51   52   53
CONECT   24   54
CONECT   26   27   55
CONECT   27   28   28   56
CONECT   28   29
CONECT   29   57
END

HMDB0030504
     RDKit          3D
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-...
 57 59  0  0  0  0  0  0  0  0999 V2000
    4.5341   -1.4140    3.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -0.9947    2.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1431    0.0228    1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    0.6053    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915    1.6172    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    2.2048    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    1.6103   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    0.1285    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -0.1299    1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.3572    1.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -0.8115    3.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -1.5313    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -1.0882   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141   -0.6818   -1.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.4212   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523   -0.0993   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674    0.1617   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    0.1070    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125   -0.0492   -2.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9929    0.2627   -2.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6956   -0.3074   -3.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -0.2314   -4.4762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7369   -0.4580   -5.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5165   -0.6176   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.2123   -0.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    2.0139   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866    1.4266   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.4283    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3483   -0.1553    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -1.8109    2.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -2.2671    3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.5168    3.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768    0.2804    2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    2.2906    1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    3.2925    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.7688   -1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    2.1316    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.4024   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.6168    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.1080    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460    0.5306    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -1.2929    3.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -2.3711    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734   -1.8870    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -2.0570   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -0.4375    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5344   -0.9163    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    0.7945    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6838    0.5224    1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155    0.4508   -2.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.5283   -5.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9086    0.0883   -6.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097   -0.0348   -4.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -0.8276   -3.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    2.8046   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4235    1.7471   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5948   -0.8899    1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 13 25  1  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 25  8  1  0
 24 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₇

Average Molecular Weight

404.4535

Monoisotopic Molecular Weight

404.18350325

IUPAC Name

2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

Traditional Name

2-(4-hydroxy-3,5-dimethoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

CAS Registry Number

182227-94-7

SMILES

COC1=CC(=CC(OC)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1

InChI Identifier

InChI=1S/C22H28O7/c1-26-19-8-13(5-7-17(19)24)4-6-16-11-15(23)12-18(29-16)14-9-20(27-2)22(25)21(10-14)28-3/h5,7-10,15-16,18,23-25H,4,6,11-12H2,1-3H3

InChI Key

FSJJNEYYEKNFEZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030504)
Cytoplasm (HMDB: HMDB0030504)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030504)

Source

Endogenous

Endogenous (HMDB: HMDB0030504)

Plant

Plant (HMDB: HMDB0030504)

Exogenous

Food

Food (HMDB: HMDB0030504)

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	0.023 g/L	ALOGPS
logP	2.32	ALOGPS
logP	2.66	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	97.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.01 m³·mol⁻¹	ChemAxon
Polarizability	43.73 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]+	197.353	31661259
DarkChem	[M-H]-	194.778	31661259
DeepCCS	[M+H]+	191.841	30932474
DeepCCS	[M-H]-	189.483	30932474
DeepCCS	[M-2H]-	223.597	30932474
DeepCCS	[M+Na]+	198.825	30932474
AllCCS	[M+H]+	200.9	32859911
AllCCS	[M+H-H2O]+	198.1	32859911
AllCCS	[M+NH4]+	203.4	32859911
AllCCS	[M+Na]+	204.2	32859911
AllCCS	[M-H]-	201.5	32859911
AllCCS	[M+Na-2H]-	202.5	32859911
AllCCS	[M+HCOO]-	203.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol	COC1=CC(=CC(OC)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1	4872.0	Standard polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol	COC1=CC(=CC(OC)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1	3394.5	Standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol	COC1=CC(=CC(OC)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1	3479.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,1TMS,isomer #1	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O	3490.7	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,1TMS,isomer #2	COC1=CC(CCC2CC(O[Si](C)(C)C)CC(C3=CC(OC)=C(O)C(OC)=C3)O2)=CC=C1O	3373.6	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,1TMS,isomer #3	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3481.3	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,2TMS,isomer #1	COC1=CC(CCC2CC(O[Si](C)(C)C)CC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O	3298.2	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,2TMS,isomer #2	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3418.1	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,2TMS,isomer #3	COC1=CC(CCC2CC(O[Si](C)(C)C)CC(C3=CC(OC)=C(O)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3298.1	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,3TMS,isomer #1	COC1=CC(CCC2CC(O[Si](C)(C)C)CC(C3=CC(OC)=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3252.7	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,1TBDMS,isomer #1	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O	3743.3	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,1TBDMS,isomer #2	COC1=CC(CCC2CC(O[Si](C)(C)C(C)(C)C)CC(C3=CC(OC)=C(O)C(OC)=C3)O2)=CC=C1O	3664.2	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,1TBDMS,isomer #3	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3739.6	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,2TBDMS,isomer #1	COC1=CC(CCC2CC(O[Si](C)(C)C(C)(C)C)CC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O	3806.2	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,2TBDMS,isomer #2	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3898.7	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,2TBDMS,isomer #3	COC1=CC(CCC2CC(O[Si](C)(C)C(C)(C)C)CC(C3=CC(OC)=C(O)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3808.3	Semi standard non polar	33892256
(2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol,3TBDMS,isomer #1	COC1=CC(CCC2CC(O[Si](C)(C)C(C)(C)C)CC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3944.7	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 - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1933000000-2cca87312b9eac09947c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-2158019000-849e6942ef0a64083eff	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 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 - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 10V, Positive-QTOF	splash10-0a4r-0849800000-f5478feccbc880929e1c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 20V, Positive-QTOF	splash10-0550-0946100000-d796bb8eaac22323d88e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 40V, Positive-QTOF	splash10-0kds-0921000000-c8e214549650dd5e3e21	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 10V, Negative-QTOF	splash10-0udi-0212900000-d65eee321384ca9fdbc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 20V, Negative-QTOF	splash10-0f79-0219400000-6ec82359859dc1b85b5e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 40V, Negative-QTOF	splash10-0aor-1910000000-32bba3b51edc72815d41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 10V, Negative-QTOF	splash10-0udi-0001900000-048236e119d56889be94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 20V, Negative-QTOF	splash10-0ab9-0019000000-c4abcc03765aa90889cf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 40V, Negative-QTOF	splash10-00fr-1093000000-9fb9a90bf06968e16571	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 10V, Positive-QTOF	splash10-0a4i-0019800000-febfac3b82c8da5e3b1a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 20V, Positive-QTOF	splash10-0a4r-0529200000-8a7a7e2997d4bc474e85	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol 40V, Positive-QTOF	splash10-100r-0493000000-24953831db16699e7f65	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB007711

KNApSAcK ID

Not Available

Chemspider ID

35013215

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73803060

PDB ID

Not Available

ChEBI ID

173233

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 (2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol (HMDB0030504)

MOL for HMDB0030504 ((2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol)

3D MOL for HMDB0030504 ((2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol)

3D SDF for HMDB0030504 ((2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol)

3D-SDF for HMDB0030504 ((2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol)

PDB for HMDB0030504 ((2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol)

3D PDB for HMDB0030504 ((2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol)

SMILES for HMDB0030504 ((2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol)

INCHI for HMDB0030504 ((2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol)

Structure for HMDB0030504 ((2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol)

3D Structure for HMDB0030504 ((2S,4R,6S)-2-[2-(4-hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4-hydroxy-3,5-dimethoxyphenyl)-2H-pyran-4-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra