NP-MRD: Showing NP-Card for quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside (NP0036189)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 19:25:43 UTC

Updated at

2021-06-30 00:07:43 UTC

NP-MRD ID

NP0036189

Secondary Accession Numbers

None

Natural Product Identification

Common Name

quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside

Provided By

JEOL Database JEOL Logo

Description

Quercetin 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside is found in Anthyllis hermanniae and Brassica nigra . quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside was first documented in 2011 (Halabalaki, M., et al.). Based on a literature review very few articles have been published on quercetin 3-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121253D          

 69 73  0  0  0  0            999 V2000
   -1.0447   -1.3190   -3.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.6487   -3.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3236    0.3162   -1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.9989   -1.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5857    0.0890   -1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.0605    0.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3671   -0.7588    0.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4915    0.2580    1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.1115    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    1.1924    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    2.5477    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    3.2588    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    4.5278    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    5.0639    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    6.2869    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    4.3574   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    4.8917   -1.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    3.1201   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    1.1783    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.0270    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -0.0065    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499   -1.2028    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -1.1383    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -2.4202    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -2.4318    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -3.6599    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -1.2341    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -1.2161    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -2.2860    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -1.6831    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -1.1592    2.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0480   -0.9945    1.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6968    0.1864    2.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.8936    0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0439   -0.2888   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    1.7213   -3.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1077    2.8312   -3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.7557   -4.3154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1752    1.5079   -5.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    0.0201   -4.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7229   -0.9248   -5.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -2.1117   -3.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.7600   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.5874   -3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.4254   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.7673   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.9461    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.3383   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    2.8277    2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    5.0832    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    6.4539   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    4.1433   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.5806   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    0.9358    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4613   -2.0367    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -3.3594    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -3.5224    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.8665    3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.2190    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -1.8351    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    0.3866    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -1.8921   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -0.1145   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    2.1459   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    3.0499   -4.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.0359   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    0.8567   -6.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.7373   -4.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.2591   -5.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 19  1  0  0  0  0
 10 11  1  0  0  0  0
 38 39  1  0  0  0  0
 28 29  2  0  0  0  0
 25 26  1  0  0  0  0
 40 38  1  0  0  0  0
  9  8  1  0  0  0  0
 22 24  2  0  0  0  0
 11 12  2  0  0  0  0
 38 36  1  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
 13 14  2  0  0  0  0
 25 27  2  0  0  0  0
 14 16  1  0  0  0  0
 36  4  1  0  0  0  0
 16 18  2  0  0  0  0
 18 11  1  0  0  0  0
 20 21  2  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 27  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 40  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30  7  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
  6  5  1  0  0  0  0
 20 19  1  0  0  0  0
 16 17  1  0  0  0  0
 27 28  1  0  0  0  0
 22 23  1  0  0  0  0
 40 41  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  0  0  0  0
  7  8  1  0  0  0  0
 37 65  1  0  0  0  0
 41 69  1  0  0  0  0
 40 68  1  6  0  0  0
  4 46  1  1  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  1  0  0  0
 36 64  1  1  0  0  0
 38 66  1  1  0  0  0
 39 67  1  0  0  0  0
 24 56  1  0  0  0  0
 21 54  1  0  0  0  0
 26 57  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 18 53  1  0  0  0  0
 15 51  1  0  0  0  0
  7 48  1  6  0  0  0
 32 60  1  6  0  0  0
 33 61  1  0  0  0  0
 34 62  1  6  0  0  0
 35 63  1  0  0  0  0
  6 47  1  1  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 17 52  1  0  0  0  0
 23 55  1  0  0  0  0
M  END

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
   -1.0447   -1.3190   -3.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.6487   -3.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3236    0.3162   -1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.9989   -1.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5857    0.0890   -1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.0605    0.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3671   -0.7588    0.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4915    0.2580    1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.1115    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    1.1924    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    2.5477    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    3.2588    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    4.5278    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    5.0639    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    6.2869    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    4.3574   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    4.8917   -1.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    3.1201   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    1.1783    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.0270    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -0.0065    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499   -1.2028    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -1.1383    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -2.4202    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -2.4318    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -3.6599    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -1.2341    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -1.2161    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -2.2860    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -1.6831    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -1.1592    2.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.9945    1.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6968    0.1864    2.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.8936    0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0439   -0.2888   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    1.7213   -3.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1077    2.8312   -3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.7557   -4.3154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1752    1.5079   -5.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    0.0201   -4.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7229   -0.9248   -5.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -2.1117   -3.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.7600   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.5874   -3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.4254   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.7673   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.9461    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.3383   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    2.8277    2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    5.0832    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    6.4539   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    4.1433   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.5806   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    0.9358    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4613   -2.0367    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -3.3594    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -3.5224    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.8665    3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.2190    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -1.8351    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    0.3866    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -1.8921   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -0.1145   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    2.1459   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    3.0499   -4.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.0359   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    0.8567   -6.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.7373   -4.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.2591   -5.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  9  1  0
  9 10  2  0
 10 19  1  0
 10 11  1  0
 38 39  1  0
 28 29  2  0
 25 26  1  0
 40 38  1  0
  9  8  1  0
 22 24  2  0
 11 12  2  0
 38 36  1  0
 12 13  1  0
 24 25  1  0
 13 14  2  0
 25 27  2  0
 14 16  1  0
 36  4  1  0
 16 18  2  0
 18 11  1  0
 20 21  2  0
 14 15  1  0
 21 22  1  0
 20 27  1  0
  4  3  1  0
  3  2  1  0
  2 40  1  0
  4  5  1  0
  7  6  1  0
  6 34  1  0
 34 32  1  0
 32 31  1  0
 31 30  1  0
 30  7  1  0
 32 33  1  0
 34 35  1  0
  6  5  1  0
 20 19  1  0
 16 17  1  0
 27 28  1  0
 22 23  1  0
 40 41  1  0
  2  1  1  0
 36 37  1  0
  7  8  1  0
 37 65  1  0
 41 69  1  0
 40 68  1  6
  4 46  1  1
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
 36 64  1  1
 38 66  1  1
 39 67  1  0
 24 56  1  0
 21 54  1  0
 26 57  1  0
 12 49  1  0
 13 50  1  0
 18 53  1  0
 15 51  1  0
  7 48  1  6
 32 60  1  6
 33 61  1  0
 34 62  1  6
 35 63  1  0
  6 47  1  1
 31 58  1  0
 31 59  1  0
 17 52  1  0
 23 55  1  0
M  END


  Mrv1652306202121253D          

 69 73  0  0  0  0            999 V2000
   -1.0447   -1.3190   -3.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.6487   -3.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3236    0.3162   -1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.9989   -1.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5857    0.0890   -1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.0605    0.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3671   -0.7588    0.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4915    0.2580    1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.1115    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    1.1924    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    2.5477    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    3.2588    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    4.5278    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    5.0639    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    6.2869    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    4.3574   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    4.8917   -1.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    3.1201   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    1.1783    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.0270    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -0.0065    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499   -1.2028    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -1.1383    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -2.4202    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -2.4318    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -3.6599    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -1.2341    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -1.2161    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -2.2860    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -1.6831    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -1.1592    2.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0480   -0.9945    1.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6968    0.1864    2.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.8936    0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0439   -0.2888   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    1.7213   -3.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1077    2.8312   -3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.7557   -4.3154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1752    1.5079   -5.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    0.0201   -4.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7229   -0.9248   -5.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -2.1117   -3.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.7600   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.5874   -3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.4254   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.7673   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.9461    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.3383   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    2.8277    2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    5.0832    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    6.4539   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    4.1433   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.5806   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    0.9358    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4613   -2.0367    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -3.3594    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -3.5224    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.8665    3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.2190    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -1.8351    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    0.3866    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -1.8921   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -0.1145   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    2.1459   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    3.0499   -4.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.0359   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    0.8567   -6.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.7373   -4.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.2591   -5.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 19  1  0  0  0  0
 10 11  1  0  0  0  0
 38 39  1  0  0  0  0
 28 29  2  0  0  0  0
 25 26  1  0  0  0  0
 40 38  1  0  0  0  0
  9  8  1  0  0  0  0
 22 24  2  0  0  0  0
 11 12  2  0  0  0  0
 38 36  1  0  0  0  0
 12 13  1  0  0  0  0
 24 25  1  0  0  0  0
 13 14  2  0  0  0  0
 25 27  2  0  0  0  0
 14 16  1  0  0  0  0
 36  4  1  0  0  0  0
 16 18  2  0  0  0  0
 18 11  1  0  0  0  0
 20 21  2  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 27  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 40  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 30  7  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
  6  5  1  0  0  0  0
 20 19  1  0  0  0  0
 16 17  1  0  0  0  0
 27 28  1  0  0  0  0
 22 23  1  0  0  0  0
 40 41  1  0  0  0  0
  2  1  1  0  0  0  0
 36 37  1  0  0  0  0
  7  8  1  0  0  0  0
 37 65  1  0  0  0  0
 41 69  1  0  0  0  0
 40 68  1  6  0  0  0
  4 46  1  1  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  1  0  0  0
 36 64  1  1  0  0  0
 38 66  1  1  0  0  0
 39 67  1  0  0  0  0
 24 56  1  0  0  0  0
 21 54  1  0  0  0  0
 26 57  1  0  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 18 53  1  0  0  0  0
 15 51  1  0  0  0  0
  7 48  1  6  0  0  0
 32 60  1  6  0  0  0
 33 61  1  0  0  0  0
 34 62  1  6  0  0  0
 35 63  1  0  0  0  0
  6 47  1  1  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 17 52  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036189

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c1-8-17(32)20(35)21(36)25(38-8)41-24-18(33)14(31)7-37-26(24)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3/t8-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1

> <INCHI_KEY>
IKTXLMAFUIXYTI-BSMATJIKSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.495

> <EXACT_MASS>
580.142820202

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.49027756875637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
-0.23842603299999976

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.872518822015038

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3724055910981265

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490464

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
134.18260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 73  0  0  0  0  0  0  0  0999 V2000
   -1.0447   -1.3190   -3.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.6487   -3.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3236    0.3162   -1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.9989   -1.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5857    0.0890   -1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.0605    0.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3671   -0.7588    0.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4915    0.2580    1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.1115    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    1.1924    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    2.5477    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    3.2588    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    4.5278    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    5.0639    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    6.2869    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    4.3574   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    4.8917   -1.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    3.1201   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    1.1783    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.0270    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -0.0065    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499   -1.2028    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -1.1383    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -2.4202    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -2.4318    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -3.6599    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -1.2341    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -1.2161    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -2.2860    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -1.6831    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -1.1592    2.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.9945    1.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6968    0.1864    2.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.8936    0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0439   -0.2888   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    1.7213   -3.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1077    2.8312   -3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.7557   -4.3154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1752    1.5079   -5.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    0.0201   -4.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7229   -0.9248   -5.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -2.1117   -3.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.7600   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.5874   -3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.4254   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.7673   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.9461    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.3383   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    2.8277    2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    5.0832    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    6.4539   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    4.1433   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.5806   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    0.9358    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4613   -2.0367    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -3.3594    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -3.5224    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.8665    3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.2190    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -1.8351    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    0.3866    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -1.8921   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -0.1145   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    2.1459   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    3.0499   -4.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.0359   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    0.8567   -6.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.7373   -4.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.2591   -5.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  9  1  0
  9 10  2  0
 10 19  1  0
 10 11  1  0
 38 39  1  0
 28 29  2  0
 25 26  1  0
 40 38  1  0
  9  8  1  0
 22 24  2  0
 11 12  2  0
 38 36  1  0
 12 13  1  0
 24 25  1  0
 13 14  2  0
 25 27  2  0
 14 16  1  0
 36  4  1  0
 16 18  2  0
 18 11  1  0
 20 21  2  0
 14 15  1  0
 21 22  1  0
 20 27  1  0
  4  3  1  0
  3  2  1  0
  2 40  1  0
  4  5  1  0
  7  6  1  0
  6 34  1  0
 34 32  1  0
 32 31  1  0
 31 30  1  0
 30  7  1  0
 32 33  1  0
 34 35  1  0
  6  5  1  0
 20 19  1  0
 16 17  1  0
 27 28  1  0
 22 23  1  0
 40 41  1  0
  2  1  1  0
 36 37  1  0
  7  8  1  0
 37 65  1  0
 41 69  1  0
 40 68  1  6
  4 46  1  1
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
 36 64  1  1
 38 66  1  1
 39 67  1  0
 24 56  1  0
 21 54  1  0
 26 57  1  0
 12 49  1  0
 13 50  1  0
 18 53  1  0
 15 51  1  0
  7 48  1  6
 32 60  1  6
 33 61  1  0
 34 62  1  6
 35 63  1  0
  6 47  1  1
 31 58  1  0
 31 59  1  0
 17 52  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.045  -1.319  -3.053  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.326  -0.649  -3.058  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.324   0.316  -2.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.571   0.999  -1.836  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.586   0.089  -1.407  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.623  -0.061   0.037  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.367  -0.759   0.651  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.492   0.258   1.159  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.874   0.112   0.954  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.656   1.192   0.753  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.090   2.548   0.685  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.768   3.259   1.851  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.188   4.528   1.765  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.089   5.064   0.515  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.689   6.287   0.429  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.214   4.357  -0.644  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.161   4.892  -1.846  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.839   3.120  -0.569  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.019   1.178   0.531  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.665  -0.027   0.519  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.040  -0.007   0.283  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.750  -1.203   0.256  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.091  -1.138   0.022  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.109  -2.420   0.461  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.735  -2.432   0.696  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.160  -3.660   0.886  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.008  -1.234   0.726  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.557  -1.216   0.962  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.983  -2.286   1.140  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.728  -1.683   1.690  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.701  -1.159   2.588  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.048  -0.995   1.884  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.697   0.186   2.372  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.867  -0.894   0.365  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.044  -0.289  -0.203  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.992   1.721  -3.132  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.108   2.831  -3.425  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.970   0.756  -4.315  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.175   1.508  -5.526  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.628   0.020  -4.406  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.723  -0.925  -5.477  0.00  0.00           O+0
HETATM   42  H   UNK     0      -1.113  -2.112  -3.803  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.248  -1.760  -2.071  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.839  -0.587  -3.238  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.071  -1.425  -2.843  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.426   1.767  -1.073  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.755   0.946   0.457  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.880  -1.338  -0.141  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.960   2.828   2.831  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.063   5.083   2.664  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.764   6.454  -0.532  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.295   4.143  -2.471  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.096   2.581  -1.476  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.557   0.936   0.122  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.461  -2.037   0.061  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.652  -3.359   0.442  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.201  -3.522   1.068  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.807  -1.867   3.418  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.343  -0.219   3.025  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.712  -1.835   2.115  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.384   0.387   1.702  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.773  -1.892  -0.080  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.818  -0.115  -1.138  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.997   2.146  -3.023  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.326   3.050  -4.360  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.794   0.036  -4.240  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.057   0.857  -6.247  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.158   0.737  -4.672  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.175  -1.259  -5.657  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3   40    1   45                                             
CONECT    3    4    2                                                       
CONECT    4   36    3    5   46                                             
CONECT    5    4    6                                                       
CONECT    6    7   34    5   47                                             
CONECT    7    6   30    8   48                                             
CONECT    8    9    7                                                       
CONECT    9   28   10    8                                                  
CONECT   10    9   19   11                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   49                                                  
CONECT   13   12   14   50                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   51                                                       
CONECT   16   14   18   17                                                  
CONECT   17   16   52                                                       
CONECT   18   16   11   53                                                  
CONECT   19   10   20                                                       
CONECT   20   21   27   19                                                  
CONECT   21   20   22   54                                                  
CONECT   22   24   21   23                                                  
CONECT   23   22   55                                                       
CONECT   24   22   25   56                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25   57                                                       
CONECT   27   25   20   28                                                  
CONECT   28    9   29   27                                                  
CONECT   29   28                                                            
CONECT   30   31    7                                                       
CONECT   31   32   30   58   59                                             
CONECT   32   34   31   33   60                                             
CONECT   33   32   61                                                       
CONECT   34    6   32   35   62                                             
CONECT   35   34   63                                                       
CONECT   36   38    4   37   64                                             
CONECT   37   36   65                                                       
CONECT   38   39   40   36   66                                             
CONECT   39   38   67                                                       
CONECT   40   38    2   41   68                                             
CONECT   41   40   69                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    4                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   26                                                            
CONECT   58   31                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   34                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  146    0
END

RDKit          3D

69 73  0  0  0  0  0  0  0  0999 V2000
   -1.0447   -1.3190   -3.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256   -0.6487   -3.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3236    0.3162   -1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5713    0.9989   -1.8362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5857    0.0890   -1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.0605    0.0366 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3671   -0.7588    0.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4915    0.2580    1.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.1115    0.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    1.1924    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    2.5477    0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    3.2588    1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    4.5278    1.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    5.0639    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    6.2869    0.4293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    4.3574   -0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    4.8917   -1.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    3.1201   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    1.1783    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.0270    0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398   -0.0065    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499   -1.2028    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0912   -1.1383    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086   -2.4202    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352   -2.4318    0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596   -3.6599    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0084   -1.2341    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -1.2161    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -2.2860    1.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -1.6831    1.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -1.1592    2.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.9945    1.8837 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6968    0.1864    2.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -0.8936    0.3648 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0439   -0.2888   -0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    1.7213   -3.1321 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1077    2.8312   -3.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    0.7557   -4.3154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1752    1.5079   -5.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284    0.0201   -4.4055 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7229   -0.9248   -5.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -2.1117   -3.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -1.7600   -2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389   -0.5874   -3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.4254   -2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.7673   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545    0.9461    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804   -1.3383   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9603    2.8277    2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    5.0832    2.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    6.4539   -0.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2946    4.1433   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    2.5806   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    0.9358    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4613   -2.0367    0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -3.3594    0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009   -3.5224    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072   -1.8665    3.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.2190    3.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -1.8351    2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3842    0.3866    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730   -1.8921   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -0.1145   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9966    2.1459   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    3.0499   -4.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.0359   -4.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    0.8567   -6.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.7373   -4.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.2591   -5.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  9  1  0
  9 10  2  0
 10 19  1  0
 10 11  1  0
 38 39  1  0
 28 29  2  0
 25 26  1  0
 40 38  1  0
  9  8  1  0
 22 24  2  0
 11 12  2  0
 38 36  1  0
 12 13  1  0
 24 25  1  0
 13 14  2  0
 25 27  2  0
 14 16  1  0
 36  4  1  0
 16 18  2  0
 18 11  1  0
 20 21  2  0
 14 15  1  0
 21 22  1  0
 20 27  1  0
  4  3  1  0
  3  2  1  0
  2 40  1  0
  4  5  1  0
  7  6  1  0
  6 34  1  0
 34 32  1  0
 32 31  1  0
 31 30  1  0
 30  7  1  0
 32 33  1  0
 34 35  1  0
  6  5  1  0
 20 19  1  0
 16 17  1  0
 27 28  1  0
 22 23  1  0
 40 41  1  0
  2  1  1  0
 36 37  1  0
  7  8  1  0
 37 65  1  0
 41 69  1  0
 40 68  1  6
  4 46  1  1
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
 36 64  1  1
 38 66  1  1
 39 67  1  0
 24 56  1  0
 21 54  1  0
 26 57  1  0
 12 49  1  0
 13 50  1  0
 18 53  1  0
 15 51  1  0
  7 48  1  6
 32 60  1  6
 33 61  1  0
 34 62  1  6
 35 63  1  0
  6 47  1  1
 31 58  1  0
 31 59  1  0
 17 52  1  0
 23 55  1  0
M  END

View in JSmol

Synonyms

Value	Source
Quercetin 3-O-a-L-rhamnopyranosyl-(1->2)-a-L-arabinopyranoside	Generator
Quercetin 3-O-α-L-rhamnopyranosyl-(1->2)-α-L-arabinopyranoside	Generator

Chemical Formula

C₂₆H₂₈O₁₅

Average Mass

580.4950 Da

Monoisotopic Mass

580.14282 Da

IUPAC Name

3-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

3-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C(O[C@]3([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C(OC2=C1[H])C1=C([H])C([H])=C(O[H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C26H28O15/c1-8-17(32)20(35)21(36)25(38-8)41-24-18(33)14(31)7-37-26(24)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3/t8-,14-,17-,18-,20+,21+,24+,25-,26-/m0/s1

InChI Key

IKTXLMAFUIXYTI-BSMATJIKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Anthyllis hermanniae	JEOL database	Halabalaki, M., et al, J. Nat. Prod. 74, 1939 (2011)
Brassica nigra	Plant	KNApSAcK

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	0.45	ALOGPS
logP	-0.24	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.18 m³·mol⁻¹	ChemAxon
Polarizability	54.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

10306214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

69379

Good Scents ID

Not Available

References

General References

Halabalaki, M., et al. (2011). Halabalaki, M., et al, J. Nat. Prod. 74, 1939 (2011). J. Nat. Prod..

Showing NP-Card for quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside (NP0036189)

MOL for NP0036189 (quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside)

3D MOL for NP0036189 (quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside)

3D SDF for NP0036189 (quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside)

3D-SDF for NP0036189 (quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside)

PDB for NP0036189 (quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside)

3D PDB for NP0036189 (quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside)

SMILES for NP0036189 (quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside)

INCHI for NP0036189 (quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside)

Structure for NP0036189 (quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside)

3D Structure for NP0036189 (quercetin 3-O-alpha-L-rhamnopyranosyl-(1-2)-alpha-L-arabinopyranoside)