NP-MRD: Showing NP-Card for trifochalcanoloside III (NP0029734)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 21:16:54 UTC

Updated at

2021-06-29 23:57:18 UTC

NP-MRD ID

NP0029734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trifochalcanoloside III

Provided By

JEOL Database JEOL Logo

Description

trifochalcanoloside III is found in Trifolium alexandrinum. trifochalcanoloside III was first documented in 2000 (Fraga, B. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123163D          

 65 67  0  0  0  0            999 V2000
   -3.4248   -0.3636    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.3140    0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.4857   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.7851   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    2.8188   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    3.1701    1.0393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2023    4.3859    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    4.8432    1.6922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8496    6.0820    1.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9062    6.4678    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    5.1602    2.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2055    5.6080    4.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    3.9074    3.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2097    4.2340    4.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    3.3544    2.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8681    2.1197    2.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    2.0575   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.0088   -2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    1.2984   -3.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -0.3207   -2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.4808   -3.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8498   -1.8390   -2.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.2997   -4.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0381   -2.5611   -5.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -0.8174   -5.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5308   -0.9674   -6.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -1.5182   -5.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -0.7845   -4.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -1.4119   -4.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -2.7790   -4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420   -3.5193   -4.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.8933   -5.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.5659   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.8604   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -2.3857    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -1.4404    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -0.0079    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.1507   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    2.3760    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    4.0652    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    5.8804    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    6.9294    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    6.4204    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    5.9655    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    5.5743    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    3.1465    3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.4541    4.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    4.0339    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    1.6438    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    3.0848   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    2.1954   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -2.3697   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -2.4800   -3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -0.6200   -5.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -2.4285   -6.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.2578   -5.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.9748   -7.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    0.2837   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -0.8336   -3.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -3.2687   -3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -4.5870   -4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -3.4915   -5.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.8870    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -2.3077   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.4460    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 31 30  2  0  0  0  0
 27 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
 13 14  1  0  0  0  0
 25 23  1  0  0  0  0
 15 16  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 33  1  0  0  0  0
  9 10  1  0  0  0  0
 33  3  2  0  0  0  0
  6 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 13  1  0  0  0  0
  4 17  2  0  0  0  0
 30 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 13 11  1  0  0  0  0
 18 19  1  0  0  0  0
 29 28  2  0  0  0  0
 33 34  1  0  0  0  0
  4  5  1  0  0  0  0
 11  8  1  0  0  0  0
 34 35  1  0  0  0  0
 28 27  1  0  0  0  0
 23 24  1  0  0  0  0
  8  7  1  0  0  0  0
 21 22  1  0  0  0  0
 27 32  2  0  0  0  0
  3  2  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
  6 39  1  1  0  0  0
 11 44  1  6  0  0  0
 12 45  1  0  0  0  0
 13 46  1  1  0  0  0
 14 47  1  0  0  0  0
 15 48  1  6  0  0  0
 16 49  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  8 40  1  1  0  0  0
 10 43  1  0  0  0  0
 30 60  1  0  0  0  0
 29 59  1  0  0  0  0
 28 58  1  0  0  0  0
 32 62  1  0  0  0  0
 31 61  1  0  0  0  0
 25 56  1  6  0  0  0
 26 57  1  0  0  0  0
 23 54  1  1  0  0  0
 21 52  1  6  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 24 55  1  0  0  0  0
 22 53  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
   -3.4248   -0.3636    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.3140    0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.4857   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.7851   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    2.8188   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    3.1701    1.0393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2023    4.3859    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    4.8432    1.6922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8496    6.0820    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    6.4678    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    5.1602    2.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2055    5.6080    4.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    3.9074    3.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2097    4.2340    4.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    3.3544    2.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8681    2.1197    2.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    2.0575   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.0088   -2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    1.2984   -3.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -0.3207   -2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.4808   -3.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8498   -1.8390   -2.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.2997   -4.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0381   -2.5611   -5.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -0.8174   -5.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5308   -0.9674   -6.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -1.5182   -5.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -0.7845   -4.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -1.4119   -4.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -2.7790   -4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420   -3.5193   -4.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.8933   -5.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.5659   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.8604   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -2.3857    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -1.4404    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -0.0079    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.1507   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    2.3760    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    4.0652    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    5.8804    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    6.9294    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    6.4204    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    5.9655    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    5.5743    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    3.1465    3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.4541    4.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    4.0339    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    1.6438    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    3.0848   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    2.1954   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -2.3697   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -2.4800   -3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -0.6200   -5.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -2.4285   -6.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.2578   -5.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.9748   -7.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    0.2837   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -0.8336   -3.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -3.2687   -3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -4.5870   -4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -3.4915   -5.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.8870    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -2.3077   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.4460    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 30  2  0
 27 25  1  0
 11 12  1  0
 25 26  1  0
 13 14  1  0
 25 23  1  0
 15 16  1  0
 23 21  1  0
 21 20  1  0
 20 33  1  0
  9 10  1  0
 33  3  2  0
  6 15  1  0
  3  4  1  0
 15 13  1  0
  4 17  2  0
 30 29  1  0
 17 18  1  0
 18 20  2  0
 13 11  1  0
 18 19  1  0
 29 28  2  0
 33 34  1  0
  4  5  1  0
 11  8  1  0
 34 35  1  0
 28 27  1  0
 23 24  1  0
  8  7  1  0
 21 22  1  0
 27 32  2  0
  3  2  1  0
  7  6  1  0
  2  1  1  0
  8  9  1  0
  6  5  1  0
  6 39  1  1
 11 44  1  6
 12 45  1  0
 13 46  1  1
 14 47  1  0
 15 48  1  6
 16 49  1  0
  9 41  1  0
  9 42  1  0
  8 40  1  1
 10 43  1  0
 30 60  1  0
 29 59  1  0
 28 58  1  0
 32 62  1  0
 31 61  1  0
 25 56  1  6
 26 57  1  0
 23 54  1  1
 21 52  1  6
 17 50  1  0
 19 51  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
 24 55  1  0
 22 53  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306192123163D          

 65 67  0  0  0  0            999 V2000
   -3.4248   -0.3636    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.3140    0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.4857   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.7851   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    2.8188   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    3.1701    1.0393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2023    4.3859    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    4.8432    1.6922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8496    6.0820    1.1786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9062    6.4678    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    5.1602    2.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2055    5.6080    4.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    3.9074    3.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2097    4.2340    4.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    3.3544    2.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8681    2.1197    2.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    2.0575   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.0088   -2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    1.2984   -3.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -0.3207   -2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.4808   -3.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8498   -1.8390   -2.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.2997   -4.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0381   -2.5611   -5.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -0.8174   -5.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5308   -0.9674   -6.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -1.5182   -5.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -0.7845   -4.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -1.4119   -4.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -2.7790   -4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420   -3.5193   -4.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.8933   -5.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.5659   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.8604   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -2.3857    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -1.4404    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -0.0079    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.1507   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    2.3760    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    4.0652    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    5.8804    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    6.9294    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    6.4204    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    5.9655    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    5.5743    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    3.1465    3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.4541    4.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    4.0339    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    1.6438    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    3.0848   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    2.1954   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -2.3697   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -2.4800   -3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -0.6200   -5.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -2.4285   -6.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.2578   -5.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.9748   -7.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    0.2837   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -0.8336   -3.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -3.2687   -3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -4.5870   -4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -3.4915   -5.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.8870    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -2.3077   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.4460    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 31 30  2  0  0  0  0
 27 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 26  1  0  0  0  0
 13 14  1  0  0  0  0
 25 23  1  0  0  0  0
 15 16  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 33  1  0  0  0  0
  9 10  1  0  0  0  0
 33  3  2  0  0  0  0
  6 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 13  1  0  0  0  0
  4 17  2  0  0  0  0
 30 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 13 11  1  0  0  0  0
 18 19  1  0  0  0  0
 29 28  2  0  0  0  0
 33 34  1  0  0  0  0
  4  5  1  0  0  0  0
 11  8  1  0  0  0  0
 34 35  1  0  0  0  0
 28 27  1  0  0  0  0
 23 24  1  0  0  0  0
  8  7  1  0  0  0  0
 21 22  1  0  0  0  0
 27 32  2  0  0  0  0
  3  2  1  0  0  0  0
  7  6  1  0  0  0  0
  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  1  0  0  0  0
  6 39  1  1  0  0  0
 11 44  1  6  0  0  0
 12 45  1  0  0  0  0
 13 46  1  1  0  0  0
 14 47  1  0  0  0  0
 15 48  1  6  0  0  0
 16 49  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  8 40  1  1  0  0  0
 10 43  1  0  0  0  0
 30 60  1  0  0  0  0
 29 59  1  0  0  0  0
 28 58  1  0  0  0  0
 32 62  1  0  0  0  0
 31 61  1  0  0  0  0
 25 56  1  6  0  0  0
 26 57  1  0  0  0  0
 23 54  1  1  0  0  0
 21 52  1  6  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 24 55  1  0  0  0  0
 22 53  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=C1[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O12/c1-32-21-12(34-23-20(31)19(30)16(27)13(9-24)35-23)8-11(25)14(22(21)33-2)17(28)18(29)15(26)10-6-4-3-5-7-10/h3-8,13,15-20,23-31H,9H2,1-2H3/t13-,15-,16-,17-,18-,19+,20-,23-/m0/s1

> <INCHI_KEY>
MCVFLBHWTKBUMD-PZPVSMOKSA-N

> <FORMULA>
C23H30O12

> <MOLECULAR_WEIGHT>
498.481

> <EXACT_MASS>
498.173726406

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.66726162441972

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{5-hydroxy-2,3-dimethoxy-4-[(1S,2S,3S)-1,2,3-trihydroxy-3-phenylpropyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-1.4610749160000003

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.083354816407688

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.229750152053146

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354981776

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
118.11430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{5-hydroxy-2,3-dimethoxy-4-[(1S,2S,3S)-1,2,3-trihydroxy-3-phenylpropyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 67  0  0  0  0  0  0  0  0999 V2000
   -3.4248   -0.3636    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.3140    0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.4857   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.7851   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    2.8188   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    3.1701    1.0393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2023    4.3859    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    4.8432    1.6922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8496    6.0820    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    6.4678    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    5.1602    2.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2055    5.6080    4.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    3.9074    3.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2097    4.2340    4.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    3.3544    2.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8681    2.1197    2.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    2.0575   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.0088   -2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    1.2984   -3.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -0.3207   -2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.4808   -3.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8498   -1.8390   -2.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.2997   -4.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0381   -2.5611   -5.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -0.8174   -5.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5308   -0.9674   -6.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -1.5182   -5.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -0.7845   -4.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -1.4119   -4.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -2.7790   -4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420   -3.5193   -4.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.8933   -5.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.5659   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.8604   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -2.3857    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -1.4404    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -0.0079    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.1507   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    2.3760    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    4.0652    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    5.8804    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    6.9294    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    6.4204    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    5.9655    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    5.5743    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    3.1465    3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.4541    4.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    4.0339    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    1.6438    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    3.0848   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    2.1954   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -2.3697   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -2.4800   -3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -0.6200   -5.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -2.4285   -6.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.2578   -5.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.9748   -7.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    0.2837   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -0.8336   -3.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -3.2687   -3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -4.5870   -4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -3.4915   -5.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.8870    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -2.3077   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.4460    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 30  2  0
 27 25  1  0
 11 12  1  0
 25 26  1  0
 13 14  1  0
 25 23  1  0
 15 16  1  0
 23 21  1  0
 21 20  1  0
 20 33  1  0
  9 10  1  0
 33  3  2  0
  6 15  1  0
  3  4  1  0
 15 13  1  0
  4 17  2  0
 30 29  1  0
 17 18  1  0
 18 20  2  0
 13 11  1  0
 18 19  1  0
 29 28  2  0
 33 34  1  0
  4  5  1  0
 11  8  1  0
 34 35  1  0
 28 27  1  0
 23 24  1  0
  8  7  1  0
 21 22  1  0
 27 32  2  0
  3  2  1  0
  7  6  1  0
  2  1  1  0
  8  9  1  0
  6  5  1  0
  6 39  1  1
 11 44  1  6
 12 45  1  0
 13 46  1  1
 14 47  1  0
 15 48  1  6
 16 49  1  0
  9 41  1  0
  9 42  1  0
  8 40  1  1
 10 43  1  0
 30 60  1  0
 29 59  1  0
 28 58  1  0
 32 62  1  0
 31 61  1  0
 25 56  1  6
 26 57  1  0
 23 54  1  1
 21 52  1  6
 17 50  1  0
 19 51  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
 24 55  1  0
 22 53  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.425  -0.364   0.116  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.234   0.314   0.523  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.351   0.486  -0.516  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.907   1.785  -0.758  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.392   2.819  -0.002  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.463   3.170   1.039  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.202   4.386   0.676  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.103   4.843   1.692  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.850   6.082   1.179  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.906   6.468   2.051  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.328   5.160   2.981  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.206   5.608   4.020  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.415   3.907   3.442  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.210   4.234   4.593  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.296   3.354   2.325  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.868   2.120   2.789  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.031   2.058  -1.803  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.432   1.009  -2.599  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.282   1.298  -3.629  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.039  -0.321  -2.373  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.539  -1.481  -3.209  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.850  -1.839  -2.728  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.612  -1.300  -4.742  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.038  -2.561  -5.328  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.693  -0.817  -5.416  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.531  -0.967  -6.841  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.972  -1.518  -5.002  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.010  -0.785  -4.406  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.196  -1.412  -4.022  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.361  -2.779  -4.229  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.342  -3.519  -4.824  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.156  -2.893  -5.210  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.831  -0.566  -1.286  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.200  -1.860  -1.006  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.379  -2.386   0.041  0.00  0.00           C+0
HETATM   36  H   UNK     0      -3.325  -1.440   0.278  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.240  -0.008   0.754  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.699  -0.151  -0.924  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.283   2.376   1.196  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.852   4.065   1.895  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.281   5.880   0.192  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.166   6.929   1.055  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.553   6.420   2.966  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.396   5.965   2.803  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.664   5.574   4.838  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.298   3.147   3.784  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.786   3.454   4.732  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.138   4.034   2.140  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.197   1.644   1.996  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.268   3.085  -1.990  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.639   2.195  -3.508  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.074  -2.370  -3.025  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.178  -2.480  -3.389  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.425  -0.620  -5.017  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.892  -2.429  -6.289  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.804   0.258  -5.235  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.427  -0.975  -7.223  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.901   0.284  -4.228  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.991  -0.834  -3.558  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.283  -3.269  -3.927  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.468  -4.587  -4.984  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.372  -3.491  -5.671  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.588  -1.887   0.993  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.687  -2.308  -0.202  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.623  -3.446   0.154  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3   33    4    2                                                  
CONECT    4    3   17    5                                                  
CONECT    5    4    6                                                       
CONECT    6   15    7    5   39                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   40                                             
CONECT    9   10    8   41   42                                             
CONECT   10    9   43                                                       
CONECT   11   12   13    8   44                                             
CONECT   12   11   45                                                       
CONECT   13   14   15   11   46                                             
CONECT   14   13   47                                                       
CONECT   15   16    6   13   48                                             
CONECT   16   15   49                                                       
CONECT   17    4   18   50                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18   51                                                       
CONECT   20   21   33   18                                                  
CONECT   21   23   20   22   52                                             
CONECT   22   21   53                                                       
CONECT   23   25   21   24   54                                             
CONECT   24   23   55                                                       
CONECT   25   27   26   23   56                                             
CONECT   26   25   57                                                       
CONECT   27   25   28   32                                                  
CONECT   28   29   27   58                                                  
CONECT   29   30   28   59                                                  
CONECT   30   31   29   60                                                  
CONECT   31   32   30   61                                                  
CONECT   32   31   27   62                                                  
CONECT   33   20    3   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   63   64   65                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    6                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   35                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
   -3.4248   -0.3636    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    0.3140    0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507    0.4857   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.7851   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    2.8188   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4631    3.1701    1.0393 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2023    4.3859    0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    4.8432    1.6922 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8496    6.0820    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062    6.4678    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278    5.1602    2.9808 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2055    5.6080    4.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    3.9074    3.4425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2097    4.2340    4.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    3.3544    2.3247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8681    2.1197    2.7892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    2.0575   -1.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.0088   -2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    1.2984   -3.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -0.3207   -2.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392   -1.4808   -3.2095 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8498   -1.8390   -2.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6119   -1.2997   -4.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0381   -2.5611   -5.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -0.8174   -5.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5308   -0.9674   -6.8407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715   -1.5182   -5.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -0.7845   -4.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -1.4119   -4.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3613   -2.7790   -4.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420   -3.5193   -4.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -2.8933   -5.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8305   -0.5659   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996   -1.8604   -1.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -2.3857    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -1.4404    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -0.0079    0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.1507   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827    2.3760    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    4.0652    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    5.8804    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    6.9294    1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    6.4204    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    5.9655    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642    5.5743    4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    3.1465    3.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.4541    4.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376    4.0339    2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    1.6438    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2677    3.0848   -1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386    2.1954   -3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -2.3697   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -2.4800   -3.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -0.6200   -5.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -2.4285   -6.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.2578   -5.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4272   -0.9748   -7.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    0.2837   -4.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9906   -0.8336   -3.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2832   -3.2687   -3.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -4.5870   -4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -3.4915   -5.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.8870    0.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6867   -2.3077   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229   -3.4460    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 30  2  0
 27 25  1  0
 11 12  1  0
 25 26  1  0
 13 14  1  0
 25 23  1  0
 15 16  1  0
 23 21  1  0
 21 20  1  0
 20 33  1  0
  9 10  1  0
 33  3  2  0
  6 15  1  0
  3  4  1  0
 15 13  1  0
  4 17  2  0
 30 29  1  0
 17 18  1  0
 18 20  2  0
 13 11  1  0
 18 19  1  0
 29 28  2  0
 33 34  1  0
  4  5  1  0
 11  8  1  0
 34 35  1  0
 28 27  1  0
 23 24  1  0
  8  7  1  0
 21 22  1  0
 27 32  2  0
  3  2  1  0
  7  6  1  0
  2  1  1  0
  8  9  1  0
  6  5  1  0
  6 39  1  1
 11 44  1  6
 12 45  1  0
 13 46  1  1
 14 47  1  0
 15 48  1  6
 16 49  1  0
  9 41  1  0
  9 42  1  0
  8 40  1  1
 10 43  1  0
 30 60  1  0
 29 59  1  0
 28 58  1  0
 32 62  1  0
 31 61  1  0
 25 56  1  6
 26 57  1  0
 23 54  1  1
 21 52  1  6
 17 50  1  0
 19 51  1  0
 35 63  1  0
 35 64  1  0
 35 65  1  0
 24 55  1  0
 22 53  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₁₂

Average Mass

498.4810 Da

Monoisotopic Mass

498.17373 Da

IUPAC Name

(2R,3S,4R,5R,6S)-2-{5-hydroxy-2,3-dimethoxy-4-[(1S,2S,3S)-1,2,3-trihydroxy-3-phenylpropyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3S,4R,5R,6S)-2-{5-hydroxy-2,3-dimethoxy-4-[(1S,2S,3S)-1,2,3-trihydroxy-3-phenylpropyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])=C1[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C23H30O12/c1-32-21-12(34-23-20(31)19(30)16(27)13(9-24)35-23)8-11(25)14(22(21)33-2)17(28)18(29)15(26)10-6-4-3-5-7-10/h3-8,13,15-20,23-31H,9H2,1-2H3/t13-,15-,16-,17-,18-,19+,20-,23-/m0/s1

InChI Key

MCVFLBHWTKBUMD-PZPVSMOKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trifolium alexandrinum	JEOL database	Fraga, B. M., et al, Phytochemistry 53, 395(2000)

Chemical Taxonomy

Classification

Not classified

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
logP	-0.37	ALOGPS
logP	-1.5	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	118.11 m³·mol⁻¹	ChemAxon
Polarizability	48.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Fraga, B. M., et al. (2000). Fraga, B. M., et al, Phytochemistry 53, 395(2000). Phytochem..

Showing NP-Card for trifochalcanoloside III (NP0029734)

MOL for NP0029734 (trifochalcanoloside III)

3D MOL for NP0029734 (trifochalcanoloside III)

3D SDF for NP0029734 (trifochalcanoloside III)

3D-SDF for NP0029734 (trifochalcanoloside III)

PDB for NP0029734 (trifochalcanoloside III)

3D PDB for NP0029734 (trifochalcanoloside III)

SMILES for NP0029734 (trifochalcanoloside III)

INCHI for NP0029734 (trifochalcanoloside III)

Structure for NP0029734 (trifochalcanoloside III)

3D Structure for NP0029734 (trifochalcanoloside III)