NP-MRD: Showing NP-Card for swertiabisxanthone-I 8'-O-beta-D-glucopyranoside (NP0033784)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 17:42:16 UTC

Updated at

2021-06-30 00:03:46 UTC

NP-MRD ID

NP0033784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

swertiabisxanthone-I 8'-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

Swertiabisxanthone I belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. swertiabisxanthone-I 8'-O-beta-D-glucopyranoside is found in Gentianella amarella, Gentianella amarella ssp. acuta, Swertia macrosperma and Swertia punicea. swertiabisxanthone-I 8'-O-beta-D-glucopyranoside was first documented in 2008 (Urbain, A., et al.). Based on a literature review very few articles have been published on swertiabisxanthone I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119423D          

 73 79  0  0  0  0            999 V2000
    2.0985    0.7168   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    0.3480    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -0.3804    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -0.5831    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -0.1000    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.2872    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -1.4368    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -0.2898    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.3891    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960    0.7405    0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054   -1.6315    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.6475    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611   -2.8555    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1960   -2.8180    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9103   -4.0057   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2116   -3.9206   -0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140   -5.2352    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9817   -5.2689    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -6.5033    0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -4.0804    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -4.0735    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -5.1216    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -2.7763    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -2.6835    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -3.8085    2.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.7954    3.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -2.5401    4.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.5822    3.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.8739    2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.7250    3.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0122    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    0.1884    3.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -0.3550    4.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    0.9326    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.5113    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.3218    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    1.9467   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    1.4736   -1.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3951    2.2720   -1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    1.9008   -2.8355 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4359    2.7909   -2.8694 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0922    4.1595   -3.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    2.0154   -4.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1267    1.5099   -5.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    1.2038   -4.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2832    1.4112   -5.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    1.5900   -2.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1658    0.7182   -2.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    0.5792    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    0.3043   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.6896    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    1.5126    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6788   -1.8674   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5843   -4.8170   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8630   -6.1661    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -6.3807    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -4.6004    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -3.0941    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.9861    4.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -0.8268    4.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    1.0760    2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845    2.1287    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.4203   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    0.8665   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1175    2.4776   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602    2.7325   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9234    4.6638   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236    3.0600   -4.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941    1.5076   -5.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    0.1303   -4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.0337   -4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    2.6097   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.8895   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0  0  0  0
 38 47  1  0  0  0  0
 11 12  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
 13 12  1  0  0  0  0
 47 45  1  0  0  0  0
  9 10  1  0  0  0  0
 13 20  2  0  0  0  0
 24 25  1  0  0  0  0
 45 43  1  0  0  0  0
 21 22  2  0  0  0  0
 20 18  1  0  0  0  0
 15 16  1  0  0  0  0
 43 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 17  2  0  0  0  0
 40 39  1  0  0  0  0
 29  3  2  0  0  0  0
 17 15  1  0  0  0  0
  3  4  1  0  0  0  0
 39 38  1  0  0  0  0
  4  6  2  0  0  0  0
 15 14  2  0  0  0  0
  6 26  1  0  0  0  0
 14 13  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 49 36  2  0  0  0  0
 23 24  2  0  0  0  0
 36 35  1  0  0  0  0
 43 44  1  0  0  0  0
 35 34  2  0  0  0  0
 24  7  1  0  0  0  0
 34 32  1  0  0  0  0
 32 31  2  0  0  0  0
 31 49  1  0  0  0  0
 45 46  1  0  0  0  0
  7  8  2  0  0  0  0
 47 48  1  0  0  0  0
  8  9  1  0  0  0  0
 31 30  1  0  0  0  0
 49  2  1  0  0  0  0
  2  3  1  0  0  0  0
 29 30  1  0  0  0  0
  9 11  2  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
 11 23  1  0  0  0  0
  2  1  2  0  0  0  0
 26 27  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 40 41  1  0  0  0  0
 38 37  1  0  0  0  0
 38 63  1  1  0  0  0
 43 68  1  6  0  0  0
 44 69  1  0  0  0  0
 45 70  1  1  0  0  0
 46 71  1  0  0  0  0
 47 72  1  6  0  0  0
 48 73  1  0  0  0  0
 41 65  1  0  0  0  0
 41 66  1  0  0  0  0
 40 64  1  1  0  0  0
 42 67  1  0  0  0  0
 17 55  1  0  0  0  0
 14 53  1  0  0  0  0
  8 51  1  0  0  0  0
 10 52  1  0  0  0  0
 25 57  1  0  0  0  0
 16 54  1  0  0  0  0
 19 56  1  0  0  0  0
 28 59  1  0  0  0  0
 35 62  1  0  0  0  0
 34 61  1  0  0  0  0
 33 60  1  0  0  0  0
 27 58  1  0  0  0  0
  5 50  1  0  0  0  0
M  END

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
    2.0985    0.7168   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    0.3480    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -0.3804    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -0.5831    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -0.1000    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.2872    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -1.4368    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -0.2898    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.3891    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960    0.7405    0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054   -1.6315    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.6475    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611   -2.8555    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1960   -2.8180    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9103   -4.0057   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2116   -3.9206   -0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140   -5.2352    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9817   -5.2689    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -6.5033    0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -4.0804    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -4.0735    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -5.1216    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -2.7763    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -2.6835    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -3.8085    2.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.7954    3.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -2.5401    4.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.5822    3.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.8739    2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.7250    3.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0122    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    0.1884    3.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -0.3550    4.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    0.9326    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.5113    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.3218    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    1.9467   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    1.4736   -1.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3951    2.2720   -1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    1.9008   -2.8355 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4359    2.7909   -2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    4.1595   -3.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    2.0154   -4.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1267    1.5099   -5.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    1.2038   -4.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2832    1.4112   -5.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    1.5900   -2.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1658    0.7182   -2.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    0.5792    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    0.3043   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.6896    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    1.5126    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6788   -1.8674   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5843   -4.8170   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8630   -6.1661    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -6.3807    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -4.6004    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -3.0941    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.9861    4.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -0.8268    4.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    1.0760    2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845    2.1287    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.4203   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    0.8665   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1175    2.4776   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602    2.7325   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9234    4.6638   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236    3.0600   -4.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941    1.5076   -5.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    0.1303   -4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.0337   -4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    2.6097   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.8895   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0
 38 47  1  0
 11 12  1  0
 23 21  1  0
 21 20  1  0
 13 12  1  0
 47 45  1  0
  9 10  1  0
 13 20  2  0
 24 25  1  0
 45 43  1  0
 21 22  2  0
 20 18  1  0
 15 16  1  0
 43 40  1  0
 18 19  1  0
 18 17  2  0
 40 39  1  0
 29  3  2  0
 17 15  1  0
  3  4  1  0
 39 38  1  0
  4  6  2  0
 15 14  2  0
  6 26  1  0
 14 13  1  0
 26 28  2  0
 28 29  1  0
 49 36  2  0
 23 24  2  0
 36 35  1  0
 43 44  1  0
 35 34  2  0
 24  7  1  0
 34 32  1  0
 32 31  2  0
 31 49  1  0
 45 46  1  0
  7  8  2  0
 47 48  1  0
  8  9  1  0
 31 30  1  0
 49  2  1  0
  2  3  1  0
 29 30  1  0
  9 11  2  0
 32 33  1  0
 36 37  1  0
 11 23  1  0
  2  1  2  0
 26 27  1  0
  4  5  1  0
  6  7  1  0
 40 41  1  0
 38 37  1  0
 38 63  1  1
 43 68  1  6
 44 69  1  0
 45 70  1  1
 46 71  1  0
 47 72  1  6
 48 73  1  0
 41 65  1  0
 41 66  1  0
 40 64  1  1
 42 67  1  0
 17 55  1  0
 14 53  1  0
  8 51  1  0
 10 52  1  0
 25 57  1  0
 16 54  1  0
 19 56  1  0
 28 59  1  0
 35 62  1  0
 34 61  1  0
 33 60  1  0
 27 58  1  0
  5 50  1  0
M  END


  Mrv1652306202119423D          

 73 79  0  0  0  0            999 V2000
    2.0985    0.7168   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    0.3480    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -0.3804    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -0.5831    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -0.1000    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.2872    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -1.4368    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -0.2898    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.3891    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960    0.7405    0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054   -1.6315    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.6475    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611   -2.8555    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1960   -2.8180    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9103   -4.0057   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2116   -3.9206   -0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140   -5.2352    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9817   -5.2689    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -6.5033    0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -4.0804    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -4.0735    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -5.1216    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -2.7763    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -2.6835    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -3.8085    2.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.7954    3.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -2.5401    4.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.5822    3.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.8739    2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.7250    3.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0122    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    0.1884    3.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -0.3550    4.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    0.9326    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.5113    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.3218    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    1.9467   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    1.4736   -1.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3951    2.2720   -1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    1.9008   -2.8355 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4359    2.7909   -2.8694 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0922    4.1595   -3.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    2.0154   -4.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1267    1.5099   -5.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    1.2038   -4.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2832    1.4112   -5.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    1.5900   -2.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1658    0.7182   -2.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    0.5792    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    0.3043   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.6896    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    1.5126    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6788   -1.8674   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5843   -4.8170   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8630   -6.1661    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -6.3807    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -4.6004    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -3.0941    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.9861    4.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -0.8268    4.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    1.0760    2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845    2.1287    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.4203   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    0.8665   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1175    2.4776   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602    2.7325   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9234    4.6638   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236    3.0600   -4.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941    1.5076   -5.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    0.1303   -4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.0337   -4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    2.6097   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.8895   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0  0  0  0
 38 47  1  0  0  0  0
 11 12  1  0  0  0  0
 23 21  1  0  0  0  0
 21 20  1  0  0  0  0
 13 12  1  0  0  0  0
 47 45  1  0  0  0  0
  9 10  1  0  0  0  0
 13 20  2  0  0  0  0
 24 25  1  0  0  0  0
 45 43  1  0  0  0  0
 21 22  2  0  0  0  0
 20 18  1  0  0  0  0
 15 16  1  0  0  0  0
 43 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 17  2  0  0  0  0
 40 39  1  0  0  0  0
 29  3  2  0  0  0  0
 17 15  1  0  0  0  0
  3  4  1  0  0  0  0
 39 38  1  0  0  0  0
  4  6  2  0  0  0  0
 15 14  2  0  0  0  0
  6 26  1  0  0  0  0
 14 13  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 49 36  2  0  0  0  0
 23 24  2  0  0  0  0
 36 35  1  0  0  0  0
 43 44  1  0  0  0  0
 35 34  2  0  0  0  0
 24  7  1  0  0  0  0
 34 32  1  0  0  0  0
 32 31  2  0  0  0  0
 31 49  1  0  0  0  0
 45 46  1  0  0  0  0
  7  8  2  0  0  0  0
 47 48  1  0  0  0  0
  8  9  1  0  0  0  0
 31 30  1  0  0  0  0
 49  2  1  0  0  0  0
  2  3  1  0  0  0  0
 29 30  1  0  0  0  0
  9 11  2  0  0  0  0
 32 33  1  0  0  0  0
 36 37  1  0  0  0  0
 11 23  1  0  0  0  0
  2  1  2  0  0  0  0
 26 27  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 40 41  1  0  0  0  0
 38 37  1  0  0  0  0
 38 63  1  1  0  0  0
 43 68  1  6  0  0  0
 44 69  1  0  0  0  0
 45 70  1  1  0  0  0
 46 71  1  0  0  0  0
 47 72  1  6  0  0  0
 48 73  1  0  0  0  0
 41 65  1  0  0  0  0
 41 66  1  0  0  0  0
 40 64  1  1  0  0  0
 42 67  1  0  0  0  0
 17 55  1  0  0  0  0
 14 53  1  0  0  0  0
  8 51  1  0  0  0  0
 10 52  1  0  0  0  0
 25 57  1  0  0  0  0
 16 54  1  0  0  0  0
 19 56  1  0  0  0  0
 28 59  1  0  0  0  0
 35 62  1  0  0  0  0
 34 61  1  0  0  0  0
 33 60  1  0  0  0  0
 27 58  1  0  0  0  0
  5 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C1=C(O[H])C(=C([H])C(O[H])=C1O2)C1=C(O[H])C2=C(OC3=C(O[H])C([H])=C([H])C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])=C3C2=O)C([H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H24O17/c33-7-17-24(40)28(44)29(45)32(49-17)48-14-2-1-10(35)30-21(14)27(43)20-16(47-30)6-12(37)18(25(20)41)9-5-13(38)31-22(23(9)39)26(42)19-11(36)3-8(34)4-15(19)46-31/h1-6,17,24,28-29,32-41,44-45H,7H2/t17-,24-,28+,29-,32-/m1/s1

> <INCHI_KEY>
ABLXWIMCGCHYDR-URIXXQQVSA-N

> <FORMULA>
C32H24O17

> <MOLECULAR_WEIGHT>
680.527

> <EXACT_MASS>
680.101349313

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
66.78460221981464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1',3,4',5,6',8'-heptahydroxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H-[2,2'-bixanthene]-9,9'-dione

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.8466693199999993

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.359225062537763

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.856381001398358

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540764530785397

> <JCHEM_POLAR_SURFACE_AREA>
293.59

> <JCHEM_REFRACTIVITY>
160.70239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1',3,4',5,6',8'-heptahydroxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[2,2'-bixanthene]-9,9'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 79  0  0  0  0  0  0  0  0999 V2000
    2.0985    0.7168   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    0.3480    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -0.3804    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -0.5831    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -0.1000    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.2872    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -1.4368    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -0.2898    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.3891    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960    0.7405    0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054   -1.6315    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.6475    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611   -2.8555    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1960   -2.8180    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9103   -4.0057   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2116   -3.9206   -0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140   -5.2352    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9817   -5.2689    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -6.5033    0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -4.0804    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -4.0735    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -5.1216    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -2.7763    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -2.6835    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -3.8085    2.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.7954    3.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -2.5401    4.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.5822    3.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.8739    2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.7250    3.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0122    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    0.1884    3.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -0.3550    4.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    0.9326    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.5113    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.3218    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    1.9467   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    1.4736   -1.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3951    2.2720   -1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    1.9008   -2.8355 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4359    2.7909   -2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    4.1595   -3.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    2.0154   -4.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1267    1.5099   -5.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    1.2038   -4.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2832    1.4112   -5.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    1.5900   -2.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1658    0.7182   -2.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    0.5792    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    0.3043   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.6896    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    1.5126    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6788   -1.8674   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5843   -4.8170   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8630   -6.1661    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -6.3807    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -4.6004    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -3.0941    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.9861    4.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -0.8268    4.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    1.0760    2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845    2.1287    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.4203   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    0.8665   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1175    2.4776   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602    2.7325   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9234    4.6638   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236    3.0600   -4.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941    1.5076   -5.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    0.1303   -4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.0337   -4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    2.6097   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.8895   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0
 38 47  1  0
 11 12  1  0
 23 21  1  0
 21 20  1  0
 13 12  1  0
 47 45  1  0
  9 10  1  0
 13 20  2  0
 24 25  1  0
 45 43  1  0
 21 22  2  0
 20 18  1  0
 15 16  1  0
 43 40  1  0
 18 19  1  0
 18 17  2  0
 40 39  1  0
 29  3  2  0
 17 15  1  0
  3  4  1  0
 39 38  1  0
  4  6  2  0
 15 14  2  0
  6 26  1  0
 14 13  1  0
 26 28  2  0
 28 29  1  0
 49 36  2  0
 23 24  2  0
 36 35  1  0
 43 44  1  0
 35 34  2  0
 24  7  1  0
 34 32  1  0
 32 31  2  0
 31 49  1  0
 45 46  1  0
  7  8  2  0
 47 48  1  0
  8  9  1  0
 31 30  1  0
 49  2  1  0
  2  3  1  0
 29 30  1  0
  9 11  2  0
 32 33  1  0
 36 37  1  0
 11 23  1  0
  2  1  2  0
 26 27  1  0
  4  5  1  0
  6  7  1  0
 40 41  1  0
 38 37  1  0
 38 63  1  1
 43 68  1  6
 44 69  1  0
 45 70  1  1
 46 71  1  0
 47 72  1  6
 48 73  1  0
 41 65  1  0
 41 66  1  0
 40 64  1  1
 42 67  1  0
 17 55  1  0
 14 53  1  0
  8 51  1  0
 10 52  1  0
 25 57  1  0
 16 54  1  0
 19 56  1  0
 28 59  1  0
 35 62  1  0
 34 61  1  0
 33 60  1  0
 27 58  1  0
  5 50  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  O   UNK     0       2.099   0.717  -0.190  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.450   0.348   0.927  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.495  -0.380   1.780  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.155  -0.583   1.395  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.310  -0.100   0.191  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.752  -1.287   2.221  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.183  -1.437   1.838  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.948  -0.290   1.541  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.283  -0.389   1.142  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.996   0.741   0.850  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.905  -1.632   1.032  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.220  -1.648   0.633  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.861  -2.856   0.523  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.196  -2.818   0.118  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.910  -4.006  -0.015  0.00  0.00           C+0
HETATM   16  O   UNK     0     -10.212  -3.921  -0.413  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.314  -5.235   0.250  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.982  -5.269   0.653  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.444  -6.503   0.900  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.256  -4.080   0.790  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.852  -4.074   1.213  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.258  -5.122   1.457  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.174  -2.776   1.333  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.831  -2.684   1.742  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.119  -3.809   2.097  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.232  -1.795   3.429  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.983  -2.540   4.299  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.091  -1.582   3.821  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.956  -0.874   2.994  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.241  -0.725   3.450  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.120   0.012   2.695  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.399   0.188   3.229  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.748  -0.355   4.433  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.360   0.933   2.557  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.045   1.511   1.329  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.776   1.322   0.768  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.455   1.947  -0.406  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.223   1.474  -1.529  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.395   2.272  -1.693  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.184   1.901  -2.836  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.436   2.791  -2.869  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.092   4.160  -3.084  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.375   2.015  -4.135  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.127   1.510  -5.246  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.086   1.204  -4.015  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.283   1.411  -5.189  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.306   1.590  -2.762  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.166   0.718  -2.677  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.807   0.579   1.459  0.00  0.00           C+0
HETATM   50  H   UNK     0       0.441   0.304  -0.297  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.479   0.690   1.616  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.407   1.513   0.893  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.679  -1.867  -0.093  0.00  0.00           H+0
HETATM   54  H   UNK     0     -10.584  -4.817  -0.466  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.863  -6.166   0.148  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.507  -6.381   1.168  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.661  -4.600   1.872  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.571  -3.094   3.746  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.439  -1.986   4.768  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.968  -0.827   4.779  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.345   1.076   2.994  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.785   2.129   0.824  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.502   0.420  -1.378  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.526   0.867  -2.696  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.117   2.478  -3.666  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.960   2.732  -1.910  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.923   4.664  -3.081  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.124   3.060  -4.355  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.494   1.508  -5.993  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.315   0.130  -4.006  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.408   1.034  -4.964  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.914   2.610  -2.860  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.751   0.890  -1.799  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   49    3    1                                                  
CONECT    3   29    4    2                                                  
CONECT    4    3    6    5                                                  
CONECT    5    4   50                                                       
CONECT    6    4   26    7                                                  
CONECT    7   24    8    6                                                  
CONECT    8    7    9   51                                                  
CONECT    9   10    8   11                                                  
CONECT   10    9   52                                                       
CONECT   11   12    9   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   20   14                                                  
CONECT   14   15   13   53                                                  
CONECT   15   16   17   14                                                  
CONECT   16   15   54                                                       
CONECT   17   18   15   55                                                  
CONECT   18   20   19   17                                                  
CONECT   19   18   56                                                       
CONECT   20   21   13   18                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   11                                                  
CONECT   24   25   23    7                                                  
CONECT   25   24   57                                                       
CONECT   26    6   28   27                                                  
CONECT   27   26   58                                                       
CONECT   28   26   29   59                                                  
CONECT   29    3   28   30                                                  
CONECT   30   31   29                                                       
CONECT   31   32   49   30                                                  
CONECT   32   34   31   33                                                  
CONECT   33   32   60                                                       
CONECT   34   35   32   61                                                  
CONECT   35   36   34   62                                                  
CONECT   36   49   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   47   39   37   63                                             
CONECT   39   40   38                                                       
CONECT   40   43   39   41   64                                             
CONECT   41   42   40   65   66                                             
CONECT   42   41   67                                                       
CONECT   43   45   40   44   68                                             
CONECT   44   43   69                                                       
CONECT   45   47   43   46   70                                             
CONECT   46   45   71                                                       
CONECT   47   38   45   48   72                                             
CONECT   48   47   73                                                       
CONECT   49   36   31    2                                                  
CONECT   50    5                                                            
CONECT   51    8                                                            
CONECT   52   10                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   38                                                            
CONECT   64   40                                                            
CONECT   65   41                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
CONECT   68   43                                                            
CONECT   69   44                                                            
CONECT   70   45                                                            
CONECT   71   46                                                            
CONECT   72   47                                                            
CONECT   73   48                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  158    0
END

RDKit          3D

73 79  0  0  0  0  0  0  0  0999 V2000
    2.0985    0.7168   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    0.3480    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -0.3804    1.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550   -0.5831    1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -0.1000    0.1908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.2872    2.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -1.4368    1.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9477   -0.2898    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.3891    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960    0.7405    0.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9054   -1.6315    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2201   -1.6475    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8611   -2.8555    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1960   -2.8180    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9103   -4.0057   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2116   -3.9206   -0.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140   -5.2352    0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9817   -5.2689    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444   -6.5033    0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -4.0804    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8523   -4.0735    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2581   -5.1216    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -2.7763    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -2.6835    1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -3.8085    2.0966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.7954    3.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -2.5401    4.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907   -1.5822    3.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -0.8739    2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.7250    3.4497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0122    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    0.1884    3.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7477   -0.3550    4.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602    0.9326    2.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    1.5113    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.3218    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4551    1.9467   -0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    1.4736   -1.5292 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3951    2.2720   -1.6930 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1837    1.9008   -2.8355 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4359    2.7909   -2.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0922    4.1595   -3.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    2.0154   -4.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1267    1.5099   -5.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    1.2038   -4.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2832    1.4112   -5.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    1.5900   -2.7624 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1658    0.7182   -2.6766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067    0.5792    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    0.3043   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    0.6896    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074    1.5126    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6788   -1.8674   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5843   -4.8170   -0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8630   -6.1661    0.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5070   -6.3807    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -4.6004    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -3.0941    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387   -1.9861    4.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680   -0.8268    4.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3447    1.0760    2.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845    2.1287    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    0.4203   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5255    0.8665   -2.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1175    2.4776   -3.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602    2.7325   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9234    4.6638   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236    3.0600   -4.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941    1.5076   -5.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148    0.1303   -4.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    1.0337   -4.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    2.6097   -2.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    0.8895   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 42  1  0
 38 47  1  0
 11 12  1  0
 23 21  1  0
 21 20  1  0
 13 12  1  0
 47 45  1  0
  9 10  1  0
 13 20  2  0
 24 25  1  0
 45 43  1  0
 21 22  2  0
 20 18  1  0
 15 16  1  0
 43 40  1  0
 18 19  1  0
 18 17  2  0
 40 39  1  0
 29  3  2  0
 17 15  1  0
  3  4  1  0
 39 38  1  0
  4  6  2  0
 15 14  2  0
  6 26  1  0
 14 13  1  0
 26 28  2  0
 28 29  1  0
 49 36  2  0
 23 24  2  0
 36 35  1  0
 43 44  1  0
 35 34  2  0
 24  7  1  0
 34 32  1  0
 32 31  2  0
 31 49  1  0
 45 46  1  0
  7  8  2  0
 47 48  1  0
  8  9  1  0
 31 30  1  0
 49  2  1  0
  2  3  1  0
 29 30  1  0
  9 11  2  0
 32 33  1  0
 36 37  1  0
 11 23  1  0
  2  1  2  0
 26 27  1  0
  4  5  1  0
  6  7  1  0
 40 41  1  0
 38 37  1  0
 38 63  1  1
 43 68  1  6
 44 69  1  0
 45 70  1  1
 46 71  1  0
 47 72  1  6
 48 73  1  0
 41 65  1  0
 41 66  1  0
 40 64  1  1
 42 67  1  0
 17 55  1  0
 14 53  1  0
  8 51  1  0
 10 52  1  0
 25 57  1  0
 16 54  1  0
 19 56  1  0
 28 59  1  0
 35 62  1  0
 34 61  1  0
 33 60  1  0
 27 58  1  0
  5 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₄O₁₇

Average Mass

680.5270 Da

Monoisotopic Mass

680.10135 Da

IUPAC Name

1,1',3,4',5,6',8'-heptahydroxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H,9'H-[2,2'-bixanthene]-9,9'-dione

Traditional Name

1,1',3,4',5,6',8'-heptahydroxy-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[2,2'-bixanthene]-9,9'-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C(O[H])=C1[H])C(=O)C1=C(O[H])C(=C([H])C(O[H])=C1O2)C1=C(O[H])C2=C(OC3=C(O[H])C([H])=C([H])C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])=C3C2=O)C([H])=C1O[H]

InChI Identifier

InChI=1S/C32H24O17/c33-7-17-24(40)28(44)29(45)32(49-17)48-14-2-1-10(35)30-21(14)27(43)20-16(47-30)6-12(37)18(25(20)41)9-5-13(38)31-22(23(9)39)26(42)19-11(36)3-8(34)4-15(19)46-31/h1-6,17,24,28-29,32-41,44-45H,7H2/t17-,24-,28+,29-,32-/m1/s1

InChI Key

ABLXWIMCGCHYDR-URIXXQQVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Gentianella amarella	LOTUS Database	35616633
Gentianella amarella ssp. acuta	JEOL database	Urbain, A., et al, J. Nat. Prod. 71, 895 (2008)
Swertia macrosperma	LOTUS Database	35616633
Swertia punicea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Phenolic glycoside
Xanthone
Biphenol
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Monosaccharide
Oxane
Pyran
Benzenoid
Vinylogous ester
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Polyol
Oxacycle
Acetal
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.31	ALOGPS
logP	2.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.86	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	293.59 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	160.7 m³·mol⁻¹	ChemAxon
Polarizability	66.78 Å³	ChemAxon
Number of Rings	7	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

25031878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24878847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Urbain, A., et al. (2008). Urbain, A., et al, J. Nat. Prod. 71, 895 (2008) . J. Nat. Prod..

Showing NP-Card for swertiabisxanthone-I 8'-O-beta-D-glucopyranoside (NP0033784)

MOL for NP0033784 (swertiabisxanthone-I 8'-O-beta-D-glucopyranoside)

3D MOL for NP0033784 (swertiabisxanthone-I 8'-O-beta-D-glucopyranoside)

3D SDF for NP0033784 (swertiabisxanthone-I 8'-O-beta-D-glucopyranoside)

3D-SDF for NP0033784 (swertiabisxanthone-I 8'-O-beta-D-glucopyranoside)

PDB for NP0033784 (swertiabisxanthone-I 8'-O-beta-D-glucopyranoside)

3D PDB for NP0033784 (swertiabisxanthone-I 8'-O-beta-D-glucopyranoside)

SMILES for NP0033784 (swertiabisxanthone-I 8'-O-beta-D-glucopyranoside)

INCHI for NP0033784 (swertiabisxanthone-I 8'-O-beta-D-glucopyranoside)

Structure for NP0033784 (swertiabisxanthone-I 8'-O-beta-D-glucopyranoside)

3D Structure for NP0033784 (swertiabisxanthone-I 8'-O-beta-D-glucopyranoside)