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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:14 UTC

Update Date

2022-03-07 02:52:34 UTC

HMDB ID

HMDB0030503

Secondary Accession Numbers

HMDB30503

Metabolite Identification

Common Name

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

Description

(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate, also known as 2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetic acid, 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-yl 4-acetate 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-yl 4-acetate 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-yl 4-acetate.

Structure

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


  Mrv0541 02241209122D          

 31 33  0  0  0  0            999 V2000
   -1.4218    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -0.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END

HMDB0030503
     RDKit          3D
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-...
 59 61  0  0  0  0  0  0  0  0999 V2000
    5.0108    3.8977    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612    2.9315    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    1.6655    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.2265    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654   -0.0402    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.5109    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -0.2174   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -0.6058   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.1014   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -2.2214   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -3.5082   -0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -3.8595   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -5.2638   -1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -2.9213   -2.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.6871    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -0.2600    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    0.5833    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.0964    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.8722    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    2.3631    3.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    2.1790    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206    2.9559    1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    1.6856    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    1.9878   -0.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    1.4753   -2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    0.9068   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    0.1819   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.9101   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.5271   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.7611    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233    1.1418   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.4995    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    4.8488    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    4.1305    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    1.9295    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -1.5918    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    0.0676    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.6642   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    0.8824   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -0.4572   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -2.4738    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -2.6779   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -1.5509   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -5.5061   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -5.9689   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -5.3229   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.7981    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -2.2398    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -0.0508    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.8410    3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    2.9271    3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    3.3678    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    1.9208   -2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181    1.7875   -2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    0.3867   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.5389   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -1.9281   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -1.2507   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971    2.0759    0.2068 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
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 16 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 27  8  1  0
 26 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 20 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
M  END


  Mrv0541 02241209122D          

 31 33  0  0  0  0            999 V2000
   -1.4218    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094   -0.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8573   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873   -0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -2.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023   -0.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030503

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CCC2CC(CC(O2)C2=CC(OC)=C(O)C(O)=C2)OC(C)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O8/c1-13(24)30-17-11-16(6-4-14-5-7-18(25)21(8-14)28-2)31-20(12-17)15-9-19(26)23(27)22(10-15)29-3/h5,7-10,16-17,20,25-27H,4,6,11-12H2,1-3H3

> <INCHI_KEY>
PCHXAHPLKORHMW-UHFFFAOYSA-N

> <FORMULA>
C23H28O8

> <MOLECULAR_WEIGHT>
432.4636

> <EXACT_MASS>
432.178417872

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.191824663244326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.959406186333333

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.331079943360324

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.351141495555733

> <JCHEM_PKA_STRONGEST_BASIC>
-4.052698169094332

> <JCHEM_POLAR_SURFACE_AREA>
114.68

> <JCHEM_REFRACTIVITY>
112.67899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030503
     RDKit          3D
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-...
 59 61  0  0  0  0  0  0  0  0999 V2000
    5.0108    3.8977    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612    2.9315    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    1.6655    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.2265    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654   -0.0402    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.5109    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -0.2174   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -0.6058   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.1014   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -2.2214   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -3.5082   -0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -3.8595   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -5.2638   -1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -2.9213   -2.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.6871    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -0.2600    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    0.5833    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.0964    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.8722    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    2.3631    3.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    2.1790    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206    2.9559    1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    1.6856    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    1.9878   -0.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    1.4753   -2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    0.9068   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    0.1819   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.9101   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.5271   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.7611    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233    1.1418   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.4995    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    4.8488    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    4.1305    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    1.9295    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -1.5918    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    0.0676    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.6642   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    0.8824   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -0.4572   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -2.4738    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -2.6779   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -1.5509   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -5.5061   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -5.9689   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -5.3229   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.7981    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -2.2398    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -0.0508    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.8410    3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    2.9271    3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    3.3678    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    1.9208   -2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181    1.7875   -2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    0.3867   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.5389   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -1.9281   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -1.2507   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971    2.0759    0.2068 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
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 16 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 27  8  1  0
 26 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 20 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.654   0.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.654  -0.765   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.324  -1.535   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.005  -0.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.005   0.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.324   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.324   3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.991  -1.535   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.342  -1.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.671  -1.535   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.671  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.334  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.991  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.675  -0.765   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.009  -1.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.009  -3.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.341  -3.845   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.671  -3.075   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.671  -1.535   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.341  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.003  -0.765   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.003  -3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.334  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.003  -0.765   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.008  -3.845   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.338  -1.535   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.338  -1.535   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.659   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.659   5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.994   3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6   29                                                       
CONECT    8    2   10   14                                                  
CONECT    9    4   15                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14   24                                                  
CONECT   14    8   13                                                       
CONECT   15    9   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   16   20                                                       
CONECT   22   11   27                                                       
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   20   28                                                       
CONECT   26   19                                                            
CONECT   27   22                                                            
CONECT   28   25                                                            
CONECT   29    7   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0030503
HETATM    1  C1  UNL     1       5.011   3.898   1.319  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.961   2.931   0.848  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.546   1.665   0.515  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.247   1.226   0.599  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.865  -0.040   0.260  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.434  -0.511   0.356  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.799  -0.217  -0.953  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.365  -0.606  -1.084  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.138  -2.101  -0.885  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.356  -2.221  -0.652  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.851  -3.508  -0.831  1.00  0.00           O  
HETATM   12  C10 UNL     1      -2.812  -3.860  -1.767  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.236  -5.264  -1.839  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.240  -2.921  -2.485  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.551  -1.687   0.749  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.077  -0.260   0.729  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.285   0.583   0.973  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.600   1.096   2.234  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.721   1.872   2.429  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.003   2.363   3.688  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.580   2.179   1.402  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.721   2.956   1.550  1.00  0.00           O  
HETATM   23  C18 UNL     1      -4.292   1.686   0.151  1.00  0.00           C  
HETATM   24  O6  UNL     1      -5.150   1.988  -0.894  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.846   1.475  -2.182  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.163   0.907  -0.037  1.00  0.00           C  
HETATM   27  O7  UNL     1      -0.494   0.182  -0.406  1.00  0.00           O  
HETATM   28  C21 UNL     1       4.839  -0.910  -0.185  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.160  -0.527  -0.291  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.496   0.761   0.063  1.00  0.00           C  
HETATM   31  O8  UNL     1       7.823   1.142  -0.044  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.401   3.499   2.147  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.518   4.849   1.555  1.00  0.00           H  
HETATM   34  H3  UNL     1       4.293   4.131   0.480  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.506   1.929   0.951  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.507  -1.592   0.588  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.931   0.068   1.158  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.446  -0.664  -1.753  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.861   0.882  -1.123  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.116  -0.457  -2.185  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.622  -2.474   0.041  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.471  -2.678  -1.775  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.847  -1.551  -1.363  1.00  0.00           H  
HETATM   44  H13 UNL     1      -3.761  -5.506  -0.889  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.422  -5.969  -2.034  1.00  0.00           H  
HETATM   46  H15 UNL     1      -4.023  -5.323  -2.639  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.599  -1.798   1.086  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.913  -2.240   1.485  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.414  -0.051   1.624  1.00  0.00           H  
HETATM   50  H19 UNL     1      -1.908   0.841   3.028  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.771   2.927   3.952  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.028   3.368   2.418  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.880   1.921  -2.550  1.00  0.00           H  
HETATM   54  H23 UNL     1      -5.618   1.787  -2.923  1.00  0.00           H  
HETATM   55  H24 UNL     1      -4.707   0.387  -2.193  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.970   0.539  -1.031  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.519  -1.928  -0.455  1.00  0.00           H  
HETATM   58  H27 UNL     1       6.868  -1.251  -0.643  1.00  0.00           H  
HETATM   59  H28 UNL     1       8.097   2.076   0.207  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5   35
CONECT    5    6   28   28
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   27   40
CONECT    9   10   41   42
CONECT   10   11   15   43
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   44   45   46
CONECT   15   16   47   48
CONECT   16   17   27   49
CONECT   17   18   18   26
CONECT   18   19   50
CONECT   19   20   21   21
CONECT   20   51
CONECT   21   22   23
CONECT   22   52
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   53   54   55
CONECT   26   56
CONECT   28   29   57
CONECT   29   30   30   58
CONECT   30   31
CONECT   31   59
END

HMDB0030503
     RDKit          3D
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-...
 59 61  0  0  0  0  0  0  0  0999 V2000
    5.0108    3.8977    1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9612    2.9315    0.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    1.6655    0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467    1.2265    0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654   -0.0402    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -0.5109    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   -0.2174   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -0.6058   -1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.1014   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -2.2214   -0.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514   -3.5082   -0.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117   -3.8595   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -5.2638   -1.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -2.9213   -2.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.6871    0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774   -0.2600    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    0.5833    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    1.0964    2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    1.8722    2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    2.3631    3.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    2.1790    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206    2.9559    1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2916    1.6856    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1503    1.9878   -0.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8465    1.4753   -2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    0.9068   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    0.1819   -0.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.9101   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605   -0.5271   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.7611    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8233    1.1418   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.4995    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180    4.8488    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926    4.1305    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058    1.9295    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -1.5918    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9313    0.0676    1.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456   -0.6642   -1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    0.8824   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -0.4572   -2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224   -2.4738    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4710   -2.6779   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -1.5509   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7610   -5.5061   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -5.9689   -2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -5.3229   -2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -1.7981    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -2.2398    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -0.0508    1.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    0.8410    3.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    2.9271    3.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    3.3678    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801    1.9208   -2.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6181    1.7875   -2.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7071    0.3867   -2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.5389   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -1.9281   -0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684   -1.2507   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971    2.0759    0.2068 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
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 16 27  1  0
  5 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 27  8  1  0
 26 17  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 20 51  1  0
 22 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 28 57  1  0
 29 58  1  0
 31 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetic acid	Generator
2-(3,4-Dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetic acid	HMDB
(2S,4R,6S)-2-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetic acid	HMDB

Chemical Formula

C₂₃H₂₈O₈

Average Molecular Weight

432.4636

Monoisotopic Molecular Weight

432.178417872

IUPAC Name

2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetate

Traditional Name

2-(3,4-dihydroxy-5-methoxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl acetate

CAS Registry Number

182227-92-5

SMILES

COC1=CC(CCC2CC(CC(O2)C2=CC(OC)=C(O)C(O)=C2)OC(C)=O)=CC=C1O

InChI Identifier

InChI=1S/C23H28O8/c1-13(24)30-17-11-16(6-4-14-5-7-18(25)21(8-14)28-2)31-20(12-17)15-9-19(26)23(27)22(10-15)29-3/h5,7-10,16-17,20,25-27H,4,6,11-12H2,1-3H3

InChI Key

PCHXAHPLKORHMW-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
Catechol
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Carboxylic acid ester
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030503)

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	0.011 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.96	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.68 m³·mol⁻¹	ChemAxon
Polarizability	46.19 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]+	201.411	31661259
DarkChem	[M-H]-	199.463	31661259
DeepCCS	[M+H]+	196.273	30932474
DeepCCS	[M-H]-	193.915	30932474
DeepCCS	[M-2H]-	227.356	30932474
DeepCCS	[M+Na]+	203.006	30932474
AllCCS	[M+H]+	206.1	32859911
AllCCS	[M+H-H2O]+	203.5	32859911
AllCCS	[M+NH4]+	208.5	32859911
AllCCS	[M+Na]+	209.2	32859911
AllCCS	[M-H]-	206.9	32859911
AllCCS	[M+Na-2H]-	208.1	32859911
AllCCS	[M+HCOO]-	209.5	32859911

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-yl 4-acetate	COC1=CC(CCC2CC(CC(O2)C2=CC(OC)=C(O)C(O)=C2)OC(C)=O)=CC=C1O	5086.3	Standard polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate	COC1=CC(CCC2CC(CC(O2)C2=CC(OC)=C(O)C(O)=C2)OC(C)=O)=CC=C1O	3552.6	Standard non polar	33892256
(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate	COC1=CC(CCC2CC(CC(O2)C2=CC(OC)=C(O)C(O)=C2)OC(C)=O)=CC=C1O	3602.8	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-yl 4-acetate,1TMS,isomer #1	COC1=CC(CCC2CC(OC(C)=O)CC(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O	3449.8	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-yl 4-acetate,1TMS,isomer #2	COC1=CC(CCC2CC(OC(C)=O)CC(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)O2)=CC=C1O	3445.3	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-yl 4-acetate,1TMS,isomer #3	COC1=CC(CCC2CC(OC(C)=O)CC(C3=CC(O)=C(O)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3468.5	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-yl 4-acetate,2TMS,isomer #1	COC1=CC(CCC2CC(OC(C)=O)CC(C3=CC(OC)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)O2)=CC=C1O	3417.9	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-yl 4-acetate,2TMS,isomer #2	COC1=CC(CCC2CC(OC(C)=O)CC(C3=CC(O)=C(O[Si](C)(C)C)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C	3404.9	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-yl 4-acetate,2TMS,isomer #3	COC1=CC(CCC2CC(OC(C)=O)CC(C3=CC(OC)=C(O)C(O[Si](C)(C)C)=C3)O2)=CC=C1O[Si](C)(C)C	3406.7	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-yl 4-acetate,3TMS,isomer #1	COC1=CC(CCC2CC(OC(C)=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	3393.9	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-yl 4-acetate,1TBDMS,isomer #1	COC1=CC(CCC2CC(OC(C)=O)CC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3)O2)=CC=C1O	3712.0	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-yl 4-acetate,1TBDMS,isomer #2	COC1=CC(CCC2CC(OC(C)=O)CC(C3=CC(OC)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)O2)=CC=C1O	3722.7	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-yl 4-acetate,1TBDMS,isomer #3	COC1=CC(CCC2CC(OC(C)=O)CC(C3=CC(O)=C(O)C(OC)=C3)O2)=CC=C1O[Si](C)(C)C(C)(C)C	3736.3	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-yl 4-acetate,2TBDMS,isomer #1	COC1=CC(CCC2CC(OC(C)=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	3861.9	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-yl 4-acetate,2TBDMS,isomer #2	COC1=CC(CCC2CC(OC(C)=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	3870.6	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-yl 4-acetate,2TBDMS,isomer #3	COC1=CC(CCC2CC(OC(C)=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	3873.2	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-yl 4-acetate,3TBDMS,isomer #1	COC1=CC(CCC2CC(OC(C)=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	4012.6	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-yl 4-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-1912000000-145b3d188c87ea40b775	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-yl 4-acetate GC-MS (3 TMS) - 70eV, Positive	splash10-001i-3056069000-d0b28ebfa12745a0a8d3	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-yl 4-acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate 10V, Positive-QTOF	splash10-001l-0905600000-a666ac50193eda88e7e1	2016-06-03	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-yl 4-acetate 20V, Positive-QTOF	splash10-00vu-0925300000-60e9b1271326e8a9340a	2016-06-03	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-yl 4-acetate 40V, Positive-QTOF	splash10-06rl-4911000000-afb74e1f8977db632782	2016-06-03	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-yl 4-acetate 10V, Negative-QTOF	splash10-001i-2245900000-a878a06e2d388b025fa8	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-yl 4-acetate 20V, Negative-QTOF	splash10-05gr-4019400000-ceb518f41e5bfcd3f34c	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-yl 4-acetate 40V, Negative-QTOF	splash10-0a4i-9722000000-aa535729b487497a2462	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-yl 4-acetate 10V, Positive-QTOF	splash10-007o-0019300000-64f22802ff2e70c8ecd0	2021-09-25	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-yl 4-acetate 20V, Positive-QTOF	splash10-0kgc-0297200000-d1fcb725ee093e713dba	2021-09-25	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-yl 4-acetate 40V, Positive-QTOF	splash10-0i00-0139000000-7aad59b68a44c240cbfa	2021-09-25	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-yl 4-acetate 10V, Negative-QTOF	splash10-00dr-1029100000-7d6d6d2929269aa99c6c	2021-09-25	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-yl 4-acetate 20V, Negative-QTOF	splash10-0a4i-9103000000-f7e0b5cd0b145bb8d42f	2021-09-25	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-yl 4-acetate 40V, Negative-QTOF	splash10-0a4l-9404200000-3587a00e3a5ce81c3a74	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002375

KNApSAcK ID

Not Available

Chemspider ID

35013214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751038

PDB ID

Not Available

ChEBI ID

175491

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. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

(2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate → (2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-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-yl 4-acetate (HMDB0030503)

MOL for HMDB0030503 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate)

3D MOL for HMDB0030503 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate)

3D SDF for HMDB0030503 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate)

3D-SDF for HMDB0030503 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate)

PDB for HMDB0030503 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate)

3D PDB for HMDB0030503 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate)

SMILES for HMDB0030503 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate)

INCHI for HMDB0030503 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate)

Structure for HMDB0030503 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate)

3D Structure for HMDB0030503 ((2S,4S,6S)-2-[2-(4-Hydroxy-3-meyhoxyphenyl)ethyl]tetrahydro-6-(4,5-dihydroxy-3-methoxyphenyl)-2H-pyran-4-yl 4-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions