NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate (NP0257195)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 22:15:04 UTC

Updated at

2022-09-07 22:15:04 UTC

NP-MRD ID

NP0257195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate

Description

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate is found in Quercus acutissima. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200152D          

 38 40  0  0  1  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 14 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  1  0  0  0
  5 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
   -6.3340   -0.3947   -2.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -1.1071   -1.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843   -1.0232   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -0.2269   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -0.1144    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387    0.6587    0.4082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325    1.4875   -0.6478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6991    1.3555   -0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    2.5500   -1.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2860    2.5931   -1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158    1.8674   -1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.6970   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    2.3939    0.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    0.7164   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.0094   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4719   -0.9598   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056   -1.6602   -2.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340   -2.2113   -3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212   -1.0987   -0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955   -2.0202    0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470   -3.3267    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001   -0.3695    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545   -0.5402    2.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832   -0.0037    3.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9505    0.5428    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1602    3.3316    0.2665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6139    4.4831    0.0792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.7319    0.4784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8829    3.5907    1.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103    2.8780   -0.3065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9212    3.4939   -1.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -0.9095    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9499   -1.7116    1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -2.4990    2.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -2.4340    3.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8417   -1.7870    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9583   -2.5891    0.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579   -3.9205    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363   -0.8245   -3.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0289    0.6350   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3174   -0.4005   -3.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    0.3522   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405    1.1483   -1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7566    3.1727   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627    3.7105   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    2.2852   -2.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214    0.1004   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8014   -2.7379   -3.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5003   -3.0635   -3.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760   -1.5020   -4.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4730   -3.1568    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059   -3.8519    0.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -3.8794   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    1.0247    3.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8364    0.1122    3.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288   -0.5188    4.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    1.1680    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    2.8026    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    4.7862    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7164    4.8188    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    2.7616    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    2.7059    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892    2.7837   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -0.8845    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -1.3576    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3559   -2.7572    3.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785   -3.0597    4.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562   -4.4879    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8233   -4.4717    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6133   -3.8692   -1.0092 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  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
  9 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 37 38  1  0
 36  3  1  0
 30  7  1  0
 25 14  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  7 43  1  6
  9 44  1  6
 10 45  1  0
 10 46  1  0
 15 47  1  0
 18 48  1  0
 18 49  1  0
 18 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  1
 27 59  1  0
 28 60  1  6
 29 61  1  0
 30 62  1  1
 31 63  1  0
 32 64  1  0
 35 65  1  0
 35 66  1  0
 35 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
M  END


  Mrv1652309082200152D          

 38 40  0  0  1  0            999 V2000
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 14 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  1  0  0  0
  5 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O[C@@H]2O[C@H](COC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O13/c1-30-14-7-12(8-15(31-2)22(14)34-5)24(29)36-11-18-19(26)20(27)21(28)25(38-18)37-13-9-16(32-3)23(35-6)17(10-13)33-4/h7-10,18-21,25-28H,11H2,1-6H3/t18-,19-,20+,21-,25-/m1/s1

> <INCHI_KEY>
UUODJPLWAKMWLL-VWUIQGKGSA-N

> <FORMULA>
C25H32O13

> <MOLECULAR_WEIGHT>
540.518

> <EXACT_MASS>
540.18429109

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.35910148706905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate

> <JCHEM_LOGP>
0.9508846556666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.210686440995985

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20170304104958

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110481465165

> <JCHEM_POLAR_SURFACE_AREA>
160.82999999999998

> <JCHEM_REFRACTIVITY>
128.7845

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.338 -23.870   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   14                                                       
CONECT   26    9   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    7   31                                                  
CONECT   31   30                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoic acid	Generator

Chemical Formula

C₂₅H₃₂O₁₃

Average Mass

540.5180 Da

Monoisotopic Mass

540.18429 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(O[C@@H]2O[C@H](COC(=O)C3=CC(OC)=C(OC)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C25H32O13/c1-30-14-7-12(8-15(31-2)22(14)34-5)24(29)36-11-18-19(26)20(27)21(28)25(38-18)37-13-9-16(32-3)23(35-6)17(10-13)33-4/h7-10,18-21,25-28H,11H2,1-6H3/t18-,19-,20+,21-,25-/m1/s1

InChI Key

UUODJPLWAKMWLL-VWUIQGKGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Quercus acutissima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Phenolic glycoside
Gallic acid or derivatives
Glycosyl compound
P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Benzoyl
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Polyol
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162997516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate (NP0257195)

MOL for NP0257195 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate)

3D MOL for NP0257195 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate)

3D SDF for NP0257195 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate)

3D-SDF for NP0257195 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate)

PDB for NP0257195 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate)

3D PDB for NP0257195 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate)

SMILES for NP0257195 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate)

INCHI for NP0257195 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate)

Structure for NP0257195 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate)

3D Structure for NP0257195 ([(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methyl 3,4,5-trimethoxybenzoate)