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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:13 UTC

Update Date

2022-03-07 02:52:34 UTC

HMDB ID

HMDB0030502

Secondary Accession Numbers

HMDB30502

Metabolite Identification

Common Name

(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol

Description

(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-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,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol has been detected, but not quantified in, herbs and spices. This could make (2S,4S,6S)-2-[2-(4-hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-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,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol.

Structure

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


  Mrv0541 05061305162D          

 28 30  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
    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
    0.7145   -2.8875    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
    0.0000   -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   -2.4750    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
    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
 19 16  2  0  0  0  0
 20  9  2  0  0  0  0
 21 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  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 15  1  0  0  0  0
 28 18  1  0  0  0  0
M  END

HMDB0030502
     RDKit          3D
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-...
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.3768   -0.3682    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -0.8747    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.4534   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.4212   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.8511   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    1.7793   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    1.1506   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.2625    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    0.9737    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    1.4595    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    0.8847    3.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    1.1590    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.2222    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -0.3951    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    0.0777   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -0.0834   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    0.4166   -3.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -0.7289   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884   -0.9167   -1.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -1.2115    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -1.8697    0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071   -2.3900    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.0406    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.5239    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    0.3634   -2.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -0.5154   -2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547   -0.9251   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -1.8087   -1.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    0.7444    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -0.8282    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414   -0.6215    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    0.7612    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    2.3662   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    2.5306   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    1.9572   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    0.5755   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -0.4527    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    1.7953    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    0.2975    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.5558    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.9735    3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    1.8702    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    1.1994    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.9512    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    0.5932   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    0.3673   -3.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -0.5867   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139   -2.9196    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -1.6081    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620   -3.1711    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -1.4122    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.6736   -3.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -0.8875   -3.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -2.1289   -1.1418 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
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 13 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24  8  1  0
 23 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
M  END


  Mrv0541 05061305162D          

 28 30  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
    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
    0.7145   -2.8875    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
    0.0000   -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   -2.4750    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
    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  1  0  0  0  0
 19 16  2  0  0  0  0
 20  9  2  0  0  0  0
 21 17  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  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 15  1  0  0  0  0
 28 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030502

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-26-19-7-12(4-6-16(19)23)3-5-15-10-14(22)11-18(28-15)13-8-17(24)21(25)20(9-13)27-2/h4,6-9,14-15,18,22-25H,3,5,10-11H2,1-2H3

> <INCHI_KEY>
YYPVGAJJYQQFMX-UHFFFAOYSA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.4269

> <EXACT_MASS>
390.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.66786927837813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl}-3-methoxybenzene-1,2-diol

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.5182807759999997

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.331073193459806

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.351141795367523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7633460833809647

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
103.52749999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl}-3-methoxybenzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030502
     RDKit          3D
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-...
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.3768   -0.3682    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -0.8747    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.4534   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.4212   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.8511   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    1.7793   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    1.1506   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.2625    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    0.9737    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    1.4595    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    0.8847    3.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    1.1590    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.2222    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -0.3951    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    0.0777   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -0.0834   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    0.4166   -3.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -0.7289   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884   -0.9167   -1.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -1.2115    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -1.8697    0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071   -2.3900    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.0406    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.5239    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    0.3634   -2.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -0.5154   -2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547   -0.9251   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -1.8087   -1.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    0.7444    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -0.8282    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414   -0.6215    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    0.7612    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    2.3662   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    2.5306   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    1.9572   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    0.5755   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -0.4527    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    1.7953    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    0.2975    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.5558    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.9735    3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    1.8702    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    1.1994    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.9512    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    0.5932   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    0.3673   -3.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -0.5867   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139   -2.9196    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -1.6081    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620   -3.1711    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -1.4122    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.6736   -3.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -0.8875   -3.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -2.1289   -1.1418 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
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 13 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24  8  1  0
 23 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  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       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -5.390   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       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -4.620   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       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3    5   12                                                       
CONECT    4    6   12                                                       
CONECT    5    3   15                                                       
CONECT    6    4   16                                                       
CONECT    7   12   19                                                       
CONECT    8   13   17                                                       
CONECT    9   13   20                                                       
CONECT   10   14   15                                                       
CONECT   11   14   18                                                       
CONECT   12    3    4    7                                                  
CONECT   13    8    9   18                                                  
CONECT   14   10   11   22                                                  
CONECT   15    5   10   28                                                  
CONECT   16    6   19   23                                                  
CONECT   17    8   21   24                                                  
CONECT   18   11   13   28                                                  
CONECT   19    7   16   26                                                  
CONECT   20    9   21   27                                                  
CONECT   21   17   20   25                                                  
CONECT   22   14                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   21                                                            
CONECT   26    1   19                                                       
CONECT   27    2   20                                                       
CONECT   28   15   18                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0030502
HETATM    1  C1  UNL     1       5.377  -0.368   1.836  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.755  -0.875   0.571  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.016  -0.453  -0.534  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.952   0.421  -0.431  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.208   0.851  -1.505  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.095   1.779  -1.290  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.770   1.151  -1.053  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.693   0.263   0.170  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.974   0.974   1.440  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.202   1.460   2.209  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.220   0.885   3.493  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.476   1.159   1.488  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.459  -0.222   0.910  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.739  -0.395   0.159  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.909   0.078  -1.125  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.092  -0.083  -1.815  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.194   0.417  -3.101  1.00  0.00           O  
HETATM   18  C15 UNL     1      -5.165  -0.729  -1.248  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.388  -0.917  -1.911  1.00  0.00           O  
HETATM   20  C16 UNL     1      -5.011  -1.211   0.044  1.00  0.00           C  
HETATM   21  O5  UNL     1      -6.065  -1.870   0.658  1.00  0.00           O  
HETATM   22  C17 UNL     1      -6.007  -2.390   1.952  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.825  -1.041   0.714  1.00  0.00           C  
HETATM   24  O6  UNL     1      -0.411  -0.524   0.101  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.568   0.363  -2.747  1.00  0.00           C  
HETATM   26  C20 UNL     1       4.631  -0.515  -2.882  1.00  0.00           C  
HETATM   27  C21 UNL     1       5.355  -0.925  -1.783  1.00  0.00           C  
HETATM   28  O7  UNL     1       6.423  -1.809  -1.920  1.00  0.00           O  
HETATM   29  H1  UNL     1       5.315   0.744   1.848  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.427  -0.828   2.200  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.141  -0.621   2.616  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.729   0.761   0.566  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.991   2.366  -2.251  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.410   2.531  -0.550  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.029   1.957  -0.934  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.490   0.576  -1.950  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.582  -0.453   0.023  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.700   1.795   1.203  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.577   0.298   2.116  1.00  0.00           H  
HETATM   40  H12 UNL     1      -0.191   2.556   2.395  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.164   0.974   3.800  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.722   1.870   0.676  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.342   1.199   2.188  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.462  -0.951   1.755  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.061   0.593  -1.585  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.987   0.367  -3.704  1.00  0.00           H  
HETATM   47  H19 UNL     1      -6.551  -0.587  -2.848  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.014  -2.920   2.049  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.994  -1.608   2.733  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.762  -3.171   2.143  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.679  -1.412   1.733  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.014   0.674  -3.611  1.00  0.00           H  
HETATM   53  H25 UNL     1       4.899  -0.887  -3.865  1.00  0.00           H  
HETATM   54  H26 UNL     1       6.972  -2.129  -1.142  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   32
CONECT    5    6   25   25
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   24   37
CONECT    9   10   38   39
CONECT   10   11   12   40
CONECT   11   41
CONECT   12   13   42   43
CONECT   13   14   24   44
CONECT   14   15   15   23
CONECT   15   16   45
CONECT   16   17   18   18
CONECT   17   46
CONECT   18   19   20
CONECT   19   47
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   48   49   50
CONECT   23   51
CONECT   25   26   52
CONECT   26   27   27   53
CONECT   27   28
CONECT   28   54
END

HMDB0030502
     RDKit          3D
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-...
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.3768   -0.3682    1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -0.8747    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.4534   -0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    0.4212   -0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    0.8511   -1.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    1.7793   -1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704    1.1506   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    0.2625    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738    0.9737    1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025    1.4595    2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    0.8847    3.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762    1.1590    1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.2222    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -0.3951    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    0.0777   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924   -0.0834   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    0.4166   -3.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646   -0.7289   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884   -0.9167   -1.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0109   -1.2115    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0649   -1.8697    0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071   -2.3900    1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -1.0406    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -0.5239    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    0.3634   -2.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309   -0.5154   -2.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3547   -0.9251   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228   -1.8087   -1.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    0.7444    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -0.8282    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1414   -0.6215    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7294    0.7612    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907    2.3662   -2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    2.5306   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0286    1.9572   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903    0.5755   -1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819   -0.4527    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    1.7953    1.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5766    0.2975    2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    2.5558    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.9735    3.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222    1.8702    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    1.1994    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4624   -0.9512    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    0.5932   -1.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871    0.3673   -3.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -0.5867   -2.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139   -2.9196    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936   -1.6081    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7620   -3.1711    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -1.4122    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.6736   -3.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -0.8875   -3.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9723   -2.1289   -1.1418 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
 16 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 13 24  1  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27  3  1  0
 24  8  1  0
 23 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₇

Average Molecular Weight

390.4269

Monoisotopic Molecular Weight

390.167853186

IUPAC Name

5-{4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl}-3-methoxybenzene-1,2-diol

Traditional Name

5-{4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl}-3-methoxybenzene-1,2-diol

CAS Registry Number

182227-93-6

SMILES

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

InChI Identifier

InChI=1S/C21H26O7/c1-26-19-7-12(4-6-16(19)23)3-5-15-10-14(22)11-18(28-15)13-8-17(24)21(25)20(9-13)27-2/h4,6-9,14-15,18,22-25H,3,5,10-11H2,1-2H3

InChI Key

YYPVGAJJYQQFMX-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
Phenoxy compound
Anisole
Methoxybenzene
Catechol
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0030502)
Extracellular (HMDB: HMDB0030502)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030502)

Source

Exogenous

Exogenous (HMDB: HMDB0030502)

Food

Food (HMDB: HMDB0030502)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0030502)

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	0.021 g/L	ALOGPS
logP	2.16	ALOGPS
logP	2.52	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	103.53 m³·mol⁻¹	ChemAxon
Polarizability	41.67 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]+	193.943	31661259
DarkChem	[M-H]-	190.306	31661259
DeepCCS	[M+H]+	188.75	30932474
DeepCCS	[M-H]-	186.392	30932474
DeepCCS	[M-2H]-	220.599	30932474
DeepCCS	[M+Na]+	195.826	30932474
AllCCS	[M+H]+	197.4	32859911
AllCCS	[M+H-H2O]+	194.5	32859911
AllCCS	[M+NH4]+	200.1	32859911
AllCCS	[M+Na]+	200.8	32859911
AllCCS	[M-H]-	197.2	32859911
AllCCS	[M+Na-2H]-	198.0	32859911
AllCCS	[M+HCOO]-	199.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.77 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2606 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.57 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	37.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2004.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	180.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	171.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	126.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	610.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	430.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	154.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	908.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	413.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1176.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	295.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	318.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	279.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	51.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol	COC1=CC(=CC(O)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1	4784.9	Standard polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol	COC1=CC(=CC(O)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1	3491.3	Standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol	COC1=CC(=CC(O)=C1O)C1CC(O)CC(CCC2=CC(OC)=C(O)C=C2)O1	3505.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,1TMS,isomer #1	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)O2)=CC=C1O	3515.1	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,1TMS,isomer #2	COC1=CC(CCC2CC(O)CC(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O	3513.2	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,1TMS,isomer #3	COC1=CC(CCC2CC(O[Si](C)(C)C)CC(C3=CC(O)=C(O)C(OC)=C3)O2)=CC=C1O	3428.2	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,1TMS,isomer #4	COC1=CC(CCC2CC(O)CC(C3=CC(O)=C(O)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3539.1	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,2TMS,isomer #1	COC1=CC(CCC2CC(O[Si](C)(C)C)CC(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)O2)=CC=C1O	3333.0	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,2TMS,isomer #2	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)=CC=C1O	3458.1	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,2TMS,isomer #3	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)O2)=CC=C1O[Si](C)(C)C	3438.7	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,2TMS,isomer #4	COC1=CC(CCC2CC(O[Si](C)(C)C)CC(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O	3335.0	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,2TMS,isomer #5	COC1=CC(CCC2CC(O)CC(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3434.1	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,2TMS,isomer #6	COC1=CC(CCC2CC(O[Si](C)(C)C)CC(C3=CC(O)=C(O)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3335.6	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-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(O[Si](C)(C)C)=C3)O2)=CC=C1O	3288.0	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,3TMS,isomer #2	COC1=CC(CCC2CC(O[Si](C)(C)C)CC(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)O2)=CC=C1O[Si](C)(C)C	3289.4	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,3TMS,isomer #3	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)=CC=C1O[Si](C)(C)C	3409.8	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,3TMS,isomer #4	COC1=CC(CCC2CC(O[Si](C)(C)C)CC(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3278.2	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,4TMS,isomer #1	COC1=CC(CCC2CC(O[Si](C)(C)C)CC(C3=CC(OC)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)=CC=C1O[Si](C)(C)C	3276.6	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,1TBDMS,isomer #1	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)=CC=C1O	3808.0	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,1TBDMS,isomer #2	COC1=CC(CCC2CC(O)CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O	3781.0	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,1TBDMS,isomer #3	COC1=CC(CCC2CC(O[Si](C)(C)C(C)(C)C)CC(C3=CC(O)=C(O)C(OC)=C3)O2)=CC=C1O	3732.3	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,1TBDMS,isomer #4	COC1=CC(CCC2CC(O)CC(C3=CC(O)=C(O)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3814.4	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,2TBDMS,isomer #1	COC1=CC(CCC2CC(O[Si](C)(C)C(C)(C)C)CC(C3=CC(OC)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)=CC=C1O	3870.7	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-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(O[Si](C)(C)C(C)(C)C)=C3)O2)=CC=C1O	3960.0	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,2TBDMS,isomer #3	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3954.8	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,2TBDMS,isomer #4	COC1=CC(CCC2CC(O[Si](C)(C)C(C)(C)C)CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O	3876.5	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,2TBDMS,isomer #5	COC1=CC(CCC2CC(O)CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3932.3	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,2TBDMS,isomer #6	COC1=CC(CCC2CC(O[Si](C)(C)C(C)(C)C)CC(C3=CC(O)=C(O)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3883.8	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-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(O[Si](C)(C)C(C)(C)C)=C3)O2)=CC=C1O	3995.8	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,3TBDMS,isomer #2	COC1=CC(CCC2CC(O[Si](C)(C)C(C)(C)C)CC(C3=CC(OC)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3999.5	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,3TBDMS,isomer #3	COC1=CC(CCC2CC(O)CC(C3=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4088.3	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,3TBDMS,isomer #4	COC1=CC(CCC2CC(O[Si](C)(C)C(C)(C)C)CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3999.9	Semi standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol,4TBDMS,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(O[Si](C)(C)C(C)(C)C)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	4128.8	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,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1923000000-1d6f00be76e2aa55c249	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol GC-MS (4 TMS) - 70eV, Positive	splash10-03di-1121409000-2a2fb8b1879bd6379aef	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-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,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 10V, Positive-QTOF	splash10-006x-0519000000-472abf45dde8054a6abf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 20V, Positive-QTOF	splash10-02g6-0925000000-2ba070635700192105b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 40V, Positive-QTOF	splash10-0r0a-0920000000-7d845558f2166754aaf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 10V, Negative-QTOF	splash10-000i-0219000000-24273089c147bee6fe65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 20V, Negative-QTOF	splash10-00dr-0109000000-fd9fcf81db3a008ec098	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 40V, Negative-QTOF	splash10-0pb9-1900000000-70333de7e1887e38b897	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 10V, Negative-QTOF	splash10-000i-0009000000-2cd31077915eda8bdba5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 20V, Negative-QTOF	splash10-0abi-0119000000-3a6433c50e20457a3fe1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 40V, Negative-QTOF	splash10-000i-0159000000-d021b2e3a554a990d6f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 10V, Positive-QTOF	splash10-0006-0009000000-298ca71eb5e328d6b6de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 20V, Positive-QTOF	splash10-0076-0549000000-a1e9fac0d8c24302f5db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol 40V, Positive-QTOF	splash10-0udr-0971000000-bb94a271355991c84fb7	2021-09-22	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

FDB002374

KNApSAcK ID

Not Available

Chemspider ID

35013213

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102139104

PDB ID

Not Available

ChEBI ID

173232

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.. .

Enzymes

Enzyme Details

1. Catechol O-methyltransferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
Gene Name:: COMT
Uniprot ID:: P21964
Molecular weight:: 30036.77

Reactions

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

Showing metabocard for (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol (HMDB0030502)

MOL for HMDB0030502 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol)

3D MOL for HMDB0030502 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol)

3D SDF for HMDB0030502 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol)

3D-SDF for HMDB0030502 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol)

PDB for HMDB0030502 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol)

3D PDB for HMDB0030502 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol)

SMILES for HMDB0030502 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol)

INCHI for HMDB0030502 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol)

Structure for HMDB0030502 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol)

3D Structure for HMDB0030502 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions