NP-MRD: Showing NP-Card for 3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+ (NP0027699)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 19:47:00 UTC

Updated at

2021-06-29 23:53:57 UTC

NP-MRD ID

NP0027699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+

Provided By

JEOL Database JEOL Logo

Description

3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+ is found in Canna edulis. 3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+ was first documented in 2004 (Yun, Y. S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121473D          

 88 91  0  0  0  0            999 V2000
    1.6273    6.8263   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    7.1966   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    6.3444    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    5.1400    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    4.3576    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    3.0703    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    2.8418    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.5078    2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.5212    2.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    1.5754    2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    0.3168    2.2280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6359    0.4445    1.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4967    0.5714    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -0.6908   -0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0838   -0.4978   -1.3470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4065   -1.6757   -2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -1.1938   -1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.3070   -2.2121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9503    0.2504   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.7355   -1.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3096   -0.0114   -0.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9150    0.7671   -2.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    2.1053   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    2.7426   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    2.7242   -1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -1.6082   -2.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2346   -2.6757   -2.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.1913   -3.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6897   -2.8599   -4.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0977   -3.5168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2431   -1.6900   -3.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -1.7024    0.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9091   -2.4163    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -3.5039    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -3.8890    2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -4.1218    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -5.2107    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -5.8969    3.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -5.2042    3.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -5.8957    3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -7.2784    3.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -7.9119    4.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -7.9846    3.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -7.2913    3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.7578    1.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5069   -1.2835    3.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    4.7846    3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    5.9864    2.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    6.7514    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    7.9262    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    5.8870   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    6.7682   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    7.6080   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    4.7809    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.2835    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    3.5944    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.4524    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    0.0869    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.3617    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615    0.3229   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495   -0.2297   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -1.8062   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.5283   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -1.3624   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.7385   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.6197   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    2.2842   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    3.8081   -3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    2.6342   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.0155   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -3.3421   -3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -2.9747   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -2.2251   -5.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.4264   -4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -2.4066   -4.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -2.4326    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -3.6619    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -5.6502    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -4.1200    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -5.3537    3.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -8.8652    4.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -9.0644    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -7.8527    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -0.4458    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -2.2022    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    4.1883    4.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    6.3221    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    8.2963    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 38  2  0  0  0  0
  3  2  1  0  0  0  0
 38 37  1  0  0  0  0
  2  1  1  0  0  0  0
 39 40  2  0  0  0  0
 15 16  1  0  0  0  0
 37 36  2  0  0  0  0
 36 34  1  0  0  0  0
 40 41  1  0  0  0  0
 32 45  1  0  0  0  0
 45 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 15  1  0  0  0  0
 30 18  1  0  0  0  0
 30 28  1  0  0  0  0
 26 28  1  0  0  0  0
 26 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 14 17  1  6  0  0  0
 21 22  1  0  0  0  0
 32 33  1  0  0  0  0
 22 23  1  0  0  0  0
 45 46  1  0  0  0  0
 23 24  1  0  0  0  0
 12 11  1  0  0  0  0
 23 25  2  0  0  0  0
 12 59  1  1  0  0  0
 34 35  2  0  0  0  0
 34 33  1  0  0  0  0
 41 42  1  0  0  0  0
 11 10  1  0  0  0  0
  8  9  2  0  0  0  0
 38 39  1  0  0  0  0
 10  8  1  0  0  0  0
  4  5  2  0  0  0  0
 41 43  2  0  0  0  0
  5 47  1  0  0  0  0
  8  7  1  0  0  0  0
 47 48  2  0  0  0  0
 43 44  1  0  0  0  0
 48 49  1  0  0  0  0
  7  6  2  0  0  0  0
 49  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
 49 50  1  0  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
 44 83  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 43 82  1  0  0  0  0
 37 78  1  0  0  0  0
 36 77  1  0  0  0  0
 32 76  1  6  0  0  0
 45 84  1  6  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 46 85  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
  7 56  1  0  0  0  0
  6 55  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
 16 62  1  0  0  0  0
 18 63  1  6  0  0  0
 26 70  1  6  0  0  0
 27 71  1  0  0  0  0
 28 72  1  1  0  0  0
 29 73  1  0  0  0  0
 30 74  1  6  0  0  0
 31 75  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 20 64  1  1  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 42 81  1  0  0  0  0
  4 54  1  0  0  0  0
 47 86  1  0  0  0  0
 48 87  1  0  0  0  0
 50 88  1  0  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
    1.6273    6.8263   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    7.1966   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    6.3444    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    5.1400    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    4.3576    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    3.0703    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    2.8418    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.5078    2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.5212    2.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    1.5754    2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    0.3168    2.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    0.4445    1.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4967    0.5714    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -0.6908   -0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0838   -0.4978   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -1.6757   -2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -1.1938   -1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.3070   -2.2121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9503    0.2504   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.7355   -1.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3096   -0.0114   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.7671   -2.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    2.1053   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    2.7426   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    2.7242   -1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -1.6082   -2.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2346   -2.6757   -2.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.1913   -3.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6897   -2.8599   -4.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0977   -3.5168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2431   -1.6900   -3.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -1.7024    0.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9091   -2.4163    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -3.5039    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -3.8890    2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -4.1218    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -5.2107    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -5.8969    3.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -5.2042    3.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -5.8957    3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -7.2784    3.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -7.9119    4.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -7.9846    3.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -7.2913    3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.7578    1.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5069   -1.2835    3.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    4.7846    3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    5.9864    2.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    6.7514    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    7.9262    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    5.8870   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    6.7682   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    7.6080   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    4.7809    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.2835    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    3.5944    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.4524    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    0.0869    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.3617    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615    0.3229   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495   -0.2297   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -1.8062   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.5283   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -1.3624   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.7385   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.6197   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    2.2842   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    3.8081   -3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    2.6342   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.0155   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -3.3421   -3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -2.9747   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -2.2251   -5.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.4264   -4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -2.4066   -4.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -2.4326    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -3.6619    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -5.6502    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -4.1200    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -5.3537    3.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -8.8652    4.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -9.0644    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -7.8527    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -0.4458    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -2.2022    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    4.1883    4.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    6.3221    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    8.2963    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 38  2  0
  3  2  1  0
 38 37  1  0
  2  1  1  0
 39 40  2  0
 15 16  1  0
 37 36  2  0
 36 34  1  0
 40 41  1  0
 32 45  1  0
 45 12  1  0
 12 13  1  0
 13 14  1  0
 14 32  1  0
 14 15  1  0
 30 18  1  0
 30 28  1  0
 26 28  1  0
 26 20  1  0
 20 19  1  0
 19 18  1  0
 26 27  1  0
 28 29  1  0
 30 31  1  0
 14 17  1  6
 21 22  1  0
 32 33  1  0
 22 23  1  0
 45 46  1  0
 23 24  1  0
 12 11  1  0
 23 25  2  0
 12 59  1  1
 34 35  2  0
 34 33  1  0
 41 42  1  0
 11 10  1  0
  8  9  2  0
 38 39  1  0
 10  8  1  0
  4  5  2  0
 41 43  2  0
  5 47  1  0
  8  7  1  0
 47 48  2  0
 43 44  1  0
 48 49  1  0
  7  6  2  0
 49  3  2  0
  3  4  1  0
  6  5  1  0
 49 50  1  0
 20 21  1  0
 18 17  1  0
 44 83  1  0
 39 79  1  0
 40 80  1  0
 43 82  1  0
 37 78  1  0
 36 77  1  0
 32 76  1  6
 45 84  1  6
 15 60  1  0
 15 61  1  0
 46 85  1  0
 11 57  1  0
 11 58  1  0
  7 56  1  0
  6 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 16 62  1  0
 18 63  1  6
 26 70  1  6
 27 71  1  0
 28 72  1  1
 29 73  1  0
 30 74  1  6
 31 75  1  0
 21 65  1  0
 21 66  1  0
 20 64  1  1
 24 67  1  0
 24 68  1  0
 24 69  1  0
 42 81  1  0
  4 54  1  0
 47 86  1  0
 48 87  1  0
 50 88  1  0
M  END


  Mrv1652306192121473D          

 88 91  0  0  0  0            999 V2000
    1.6273    6.8263   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    7.1966   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    6.3444    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    5.1400    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    4.3576    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    3.0703    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    2.8418    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.5078    2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.5212    2.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    1.5754    2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    0.3168    2.2280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6359    0.4445    1.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4967    0.5714    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -0.6908   -0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0838   -0.4978   -1.3470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4065   -1.6757   -2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -1.1938   -1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.3070   -2.2121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9503    0.2504   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.7355   -1.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3096   -0.0114   -0.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9150    0.7671   -2.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    2.1053   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    2.7426   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    2.7242   -1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -1.6082   -2.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2346   -2.6757   -2.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.1913   -3.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6897   -2.8599   -4.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0977   -3.5168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2431   -1.6900   -3.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -1.7024    0.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9091   -2.4163    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -3.5039    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -3.8890    2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -4.1218    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -5.2107    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -5.8969    3.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -5.2042    3.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -5.8957    3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -7.2784    3.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -7.9119    4.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -7.9846    3.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -7.2913    3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.7578    1.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5069   -1.2835    3.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    4.7846    3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    5.9864    2.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    6.7514    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    7.9262    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    5.8870   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    6.7682   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    7.6080   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    4.7809    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.2835    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    3.5944    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.4524    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    0.0869    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.3617    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615    0.3229   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495   -0.2297   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -1.8062   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.5283   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -1.3624   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.7385   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.6197   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    2.2842   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    3.8081   -3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    2.6342   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.0155   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -3.3421   -3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -2.9747   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -2.2251   -5.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.4264   -4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -2.4066   -4.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -2.4326    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -3.6619    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -5.6502    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -4.1200    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -5.3537    3.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -8.8652    4.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -9.0644    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -7.8527    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -0.4458    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -2.2022    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    4.1883    4.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    6.3221    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    8.2963    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 38  2  0  0  0  0
  3  2  1  0  0  0  0
 38 37  1  0  0  0  0
  2  1  1  0  0  0  0
 39 40  2  0  0  0  0
 15 16  1  0  0  0  0
 37 36  2  0  0  0  0
 36 34  1  0  0  0  0
 40 41  1  0  0  0  0
 32 45  1  0  0  0  0
 45 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 15  1  0  0  0  0
 30 18  1  0  0  0  0
 30 28  1  0  0  0  0
 26 28  1  0  0  0  0
 26 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 14 17  1  6  0  0  0
 21 22  1  0  0  0  0
 32 33  1  0  0  0  0
 22 23  1  0  0  0  0
 45 46  1  0  0  0  0
 23 24  1  0  0  0  0
 12 11  1  0  0  0  0
 23 25  2  0  0  0  0
 12 59  1  1  0  0  0
 34 35  2  0  0  0  0
 34 33  1  0  0  0  0
 41 42  1  0  0  0  0
 11 10  1  0  0  0  0
  8  9  2  0  0  0  0
 38 39  1  0  0  0  0
 10  8  1  0  0  0  0
  4  5  2  0  0  0  0
 41 43  2  0  0  0  0
  5 47  1  0  0  0  0
  8  7  1  0  0  0  0
 47 48  2  0  0  0  0
 43 44  1  0  0  0  0
 48 49  1  0  0  0  0
  7  6  2  0  0  0  0
 49  3  2  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
 49 50  1  0  0  0  0
 20 21  1  0  0  0  0
 18 17  1  0  0  0  0
 44 83  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 43 82  1  0  0  0  0
 37 78  1  0  0  0  0
 36 77  1  0  0  0  0
 32 76  1  6  0  0  0
 45 84  1  6  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 46 85  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
  7 56  1  0  0  0  0
  6 55  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
 16 62  1  0  0  0  0
 18 63  1  6  0  0  0
 26 70  1  6  0  0  0
 27 71  1  0  0  0  0
 28 72  1  1  0  0  0
 29 73  1  0  0  0  0
 30 74  1  6  0  0  0
 31 75  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 20 64  1  1  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
 42 81  1  0  0  0  0
  4 54  1  0  0  0  0
 47 86  1  0  0  0  0
 48 87  1  0  0  0  0
 50 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]2(O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O17/c1-17(35)45-14-23-27(40)29(42)30(43)32(47-23)50-33(16-34)31(48-26(39)12-6-18-3-8-20(36)9-4-18)28(41)24(49-33)15-46-25(38)11-7-19-5-10-21(37)22(13-19)44-2/h3-13,23-24,27-32,34,36-37,40-43H,14-16H2,1-2H3/b11-7+,12-6+/t23-,24-,27-,28+,29+,30-,31+,32-,33+/m1/s1

> <INCHI_KEY>
WORYROBPYQCALN-OCHHTRPRSA-N

> <FORMULA>
C33H38O17

> <MOLECULAR_WEIGHT>
706.65

> <EXACT_MASS>
706.210899764

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.2375749754747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5S)-5-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.2152699736666663

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.99205834064234

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.27101661105266

> <JCHEM_PKA_STRONGEST_BASIC>
-3.456557846878918

> <JCHEM_POLAR_SURFACE_AREA>
257.42999999999995

> <JCHEM_REFRACTIVITY>
167.48600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5S)-5-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
    1.6273    6.8263   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    7.1966   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    6.3444    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    5.1400    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    4.3576    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    3.0703    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    2.8418    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.5078    2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.5212    2.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    1.5754    2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    0.3168    2.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    0.4445    1.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4967    0.5714    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -0.6908   -0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0838   -0.4978   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -1.6757   -2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -1.1938   -1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.3070   -2.2121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9503    0.2504   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.7355   -1.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3096   -0.0114   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.7671   -2.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    2.1053   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    2.7426   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    2.7242   -1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -1.6082   -2.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2346   -2.6757   -2.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.1913   -3.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6897   -2.8599   -4.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0977   -3.5168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2431   -1.6900   -3.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -1.7024    0.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9091   -2.4163    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -3.5039    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -3.8890    2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -4.1218    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -5.2107    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -5.8969    3.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -5.2042    3.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -5.8957    3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -7.2784    3.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -7.9119    4.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -7.9846    3.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -7.2913    3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.7578    1.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5069   -1.2835    3.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    4.7846    3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    5.9864    2.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    6.7514    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    7.9262    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    5.8870   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    6.7682   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    7.6080   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    4.7809    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.2835    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    3.5944    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.4524    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    0.0869    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.3617    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615    0.3229   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495   -0.2297   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -1.8062   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.5283   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -1.3624   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.7385   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.6197   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    2.2842   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    3.8081   -3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    2.6342   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.0155   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -3.3421   -3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -2.9747   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -2.2251   -5.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.4264   -4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -2.4066   -4.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -2.4326    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -3.6619    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -5.6502    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -4.1200    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -5.3537    3.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -8.8652    4.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -9.0644    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -7.8527    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -0.4458    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -2.2022    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    4.1883    4.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    6.3221    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    8.2963    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 38  2  0
  3  2  1  0
 38 37  1  0
  2  1  1  0
 39 40  2  0
 15 16  1  0
 37 36  2  0
 36 34  1  0
 40 41  1  0
 32 45  1  0
 45 12  1  0
 12 13  1  0
 13 14  1  0
 14 32  1  0
 14 15  1  0
 30 18  1  0
 30 28  1  0
 26 28  1  0
 26 20  1  0
 20 19  1  0
 19 18  1  0
 26 27  1  0
 28 29  1  0
 30 31  1  0
 14 17  1  6
 21 22  1  0
 32 33  1  0
 22 23  1  0
 45 46  1  0
 23 24  1  0
 12 11  1  0
 23 25  2  0
 12 59  1  1
 34 35  2  0
 34 33  1  0
 41 42  1  0
 11 10  1  0
  8  9  2  0
 38 39  1  0
 10  8  1  0
  4  5  2  0
 41 43  2  0
  5 47  1  0
  8  7  1  0
 47 48  2  0
 43 44  1  0
 48 49  1  0
  7  6  2  0
 49  3  2  0
  3  4  1  0
  6  5  1  0
 49 50  1  0
 20 21  1  0
 18 17  1  0
 44 83  1  0
 39 79  1  0
 40 80  1  0
 43 82  1  0
 37 78  1  0
 36 77  1  0
 32 76  1  6
 45 84  1  6
 15 60  1  0
 15 61  1  0
 46 85  1  0
 11 57  1  0
 11 58  1  0
  7 56  1  0
  6 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 16 62  1  0
 18 63  1  6
 26 70  1  6
 27 71  1  0
 28 72  1  1
 29 73  1  0
 30 74  1  6
 31 75  1  0
 21 65  1  0
 21 66  1  0
 20 64  1  1
 24 67  1  0
 24 68  1  0
 24 69  1  0
 42 81  1  0
  4 54  1  0
 47 86  1  0
 48 87  1  0
 50 88  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.627   6.826  -1.129  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.597   7.197  -0.155  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.747   6.344   0.910  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.068   5.140   1.103  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.312   4.358   2.246  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.637   3.070   2.462  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.352   2.842   2.151  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.235   1.508   2.377  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.381   0.521   2.748  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.560   1.575   2.098  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.248   0.317   2.228  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.636   0.445   1.584  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.497   0.571   0.151  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.820  -0.691  -0.466  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.084  -0.498  -1.347  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.407  -1.676  -2.083  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.724  -1.194  -1.233  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.196  -0.307  -2.212  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.950   0.250  -1.795  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.050  -0.736  -1.494  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.310  -0.011  -0.992  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.915   0.767  -2.045  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.673   2.105  -2.042  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.383   2.743  -3.198  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.995   2.724  -1.235  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.342  -1.608  -2.727  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.235  -2.676  -2.397  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.956  -2.191  -3.299  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.690  -2.860  -4.548  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.005  -1.098  -3.517  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.243  -1.690  -3.951  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.115  -1.702   0.677  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.909  -2.416   1.048  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.089  -3.504   1.831  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.156  -3.889   2.284  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.772  -4.122   2.070  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.674  -5.211   2.847  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.408  -5.897   3.136  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.797  -5.204   3.320  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.973  -5.896   3.619  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.948  -7.278   3.748  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.118  -7.912   4.041  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.761  -7.985   3.586  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.415  -7.291   3.286  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.554  -0.758   1.792  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.507  -1.284   3.107  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.267   4.785   3.180  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.950   5.986   2.994  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.683   6.751   1.867  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.366   7.926   1.705  0.00  0.00           O+0
HETATM   51  H   UNK     0       1.902   5.887  -1.620  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.626   6.768  -0.690  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.609   7.608  -1.895  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.355   4.781   0.368  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.242   2.284   2.910  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.295   3.594   1.719  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.656  -0.452   1.723  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.334   0.087   3.295  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.111   1.362   1.951  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.962   0.323  -2.061  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.949  -0.230  -0.732  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.680  -1.806  -2.733  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.874   0.528  -2.409  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.304  -1.362  -0.665  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.060  -0.739  -0.664  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.071   0.620  -0.130  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.054   2.284  -4.134  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.138   3.808  -3.232  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.463   2.634  -3.075  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.830  -1.016  -3.510  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.157  -3.342  -3.107  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.346  -2.975  -2.638  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.263  -2.225  -5.152  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.670  -0.426  -4.317  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.991  -2.407  -4.570  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.884  -2.433   0.400  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.917  -3.662   1.589  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.566  -5.650   3.291  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.837  -4.120   3.247  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.905  -5.354   3.759  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.946  -8.865   4.109  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.729  -9.064   3.689  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.339  -7.853   3.163  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.588  -0.446   1.601  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.850  -2.202   3.078  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.481   4.188   4.064  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.684   6.322   3.719  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.031   8.296   0.866  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    3    1                                                       
CONECT    3    2   49    4                                                  
CONECT    4    5    3   54                                                  
CONECT    5    4   47    6                                                  
CONECT    6    7    5   55                                                  
CONECT    7    8    6   56                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   12   10   57   58                                             
CONECT   12   45   13   11   59                                             
CONECT   13   12   14                                                       
CONECT   14   13   32   15   17                                             
CONECT   15   16   14   60   61                                             
CONECT   16   15   62                                                       
CONECT   17   14   18                                                       
CONECT   18   30   19   17   63                                             
CONECT   19   20   18                                                       
CONECT   20   26   19   21   64                                             
CONECT   21   22   20   65   66                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   67   68   69                                             
CONECT   25   23                                                            
CONECT   26   28   20   27   70                                             
CONECT   27   26   71                                                       
CONECT   28   30   26   29   72                                             
CONECT   29   28   73                                                       
CONECT   30   18   28   31   74                                             
CONECT   31   30   75                                                       
CONECT   32   45   14   33   76                                             
CONECT   33   32   34                                                       
CONECT   34   36   35   33                                                  
CONECT   35   34                                                            
CONECT   36   37   34   77                                                  
CONECT   37   38   36   78                                                  
CONECT   38   44   37   39                                                  
CONECT   39   40   38   79                                                  
CONECT   40   39   41   80                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   81                                                       
CONECT   43   41   44   82                                                  
CONECT   44   38   43   83                                                  
CONECT   45   32   12   46   84                                             
CONECT   46   45   85                                                       
CONECT   47    5   48   86                                                  
CONECT   48   47   49   87                                                  
CONECT   49   48    3   50                                                  
CONECT   50   49   88                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    4                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   45                                                            
CONECT   85   46                                                            
CONECT   86   47                                                            
CONECT   87   48                                                            
CONECT   88   50                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  182    0
END

RDKit          3D

88 91  0  0  0  0  0  0  0  0999 V2000
    1.6273    6.8263   -1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    7.1966   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    6.3444    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    5.1400    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    4.3576    2.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369    3.0703    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519    2.8418    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.5078    2.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.5212    2.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599    1.5754    2.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2483    0.3168    2.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359    0.4445    1.5838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4967    0.5714    0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -0.6908   -0.4658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0838   -0.4978   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065   -1.6757   -2.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -1.1938   -1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.3070   -2.2121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9503    0.2504   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497   -0.7355   -1.4937 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3096   -0.0114   -0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    0.7671   -2.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    2.1053   -2.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    2.7426   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    2.7242   -1.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -1.6082   -2.7266 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2346   -2.6757   -2.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.1913   -3.2992 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6897   -2.8599   -4.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0977   -3.5168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2431   -1.6900   -3.9513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150   -1.7024    0.6770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9091   -2.4163    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -3.5039    1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -3.8890    2.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -4.1218    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6743   -5.2107    2.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082   -5.8969    3.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967   -5.2042    3.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734   -5.8957    3.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -7.2784    3.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182   -7.9119    4.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -7.9846    3.5859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4154   -7.2913    3.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.7578    1.7921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5069   -1.2835    3.1068 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    4.7846    3.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    5.9864    2.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828    6.7514    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    7.9262    1.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    5.8870   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    6.7682   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    7.6080   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    4.7809    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.2835    2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    3.5944    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.4524    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340    0.0869    3.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    1.3617    1.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615    0.3229   -2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9495   -0.2297   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -1.8062   -2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8743    0.5283   -2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -1.3624   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -0.7385   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    0.6197   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    2.2842   -4.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    3.8081   -3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    2.6342   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.0155   -3.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -3.3421   -3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -2.9747   -2.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -2.2251   -5.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.4264   -4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -2.4066   -4.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838   -2.4326    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -3.6619    1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662   -5.6502    3.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -4.1200    3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -5.3537    3.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -8.8652    4.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7292   -9.0644    3.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393   -7.8527    3.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883   -0.4458    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8496   -2.2022    3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    4.1883    4.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    6.3221    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0308    8.2963    0.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 38  2  0
  3  2  1  0
 38 37  1  0
  2  1  1  0
 39 40  2  0
 15 16  1  0
 37 36  2  0
 36 34  1  0
 40 41  1  0
 32 45  1  0
 45 12  1  0
 12 13  1  0
 13 14  1  0
 14 32  1  0
 14 15  1  0
 30 18  1  0
 30 28  1  0
 26 28  1  0
 26 20  1  0
 20 19  1  0
 19 18  1  0
 26 27  1  0
 28 29  1  0
 30 31  1  0
 14 17  1  6
 21 22  1  0
 32 33  1  0
 22 23  1  0
 45 46  1  0
 23 24  1  0
 12 11  1  0
 23 25  2  0
 12 59  1  1
 34 35  2  0
 34 33  1  0
 41 42  1  0
 11 10  1  0
  8  9  2  0
 38 39  1  0
 10  8  1  0
  4  5  2  0
 41 43  2  0
  5 47  1  0
  8  7  1  0
 47 48  2  0
 43 44  1  0
 48 49  1  0
  7  6  2  0
 49  3  2  0
  3  4  1  0
  6  5  1  0
 49 50  1  0
 20 21  1  0
 18 17  1  0
 44 83  1  0
 39 79  1  0
 40 80  1  0
 43 82  1  0
 37 78  1  0
 36 77  1  0
 32 76  1  6
 45 84  1  6
 15 60  1  0
 15 61  1  0
 46 85  1  0
 11 57  1  0
 11 58  1  0
  7 56  1  0
  6 55  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 16 62  1  0
 18 63  1  6
 26 70  1  6
 27 71  1  0
 28 72  1  1
 29 73  1  0
 30 74  1  6
 31 75  1  0
 21 65  1  0
 21 66  1  0
 20 64  1  1
 24 67  1  0
 24 68  1  0
 24 69  1  0
 42 81  1  0
  4 54  1  0
 47 86  1  0
 48 87  1  0
 50 88  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₈O₁₇

Average Mass

706.6500 Da

Monoisotopic Mass

706.21090 Da

IUPAC Name

[(2R,3S,4S,5S)-5-{[(2R,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-3-hydroxy-5-(hydroxymethyl)-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@]2(O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])O[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C33H38O17/c1-17(35)45-14-23-27(40)29(42)30(43)32(47-23)50-33(16-34)31(48-26(39)12-6-18-3-8-20(36)9-4-18)28(41)24(49-33)15-46-25(38)11-7-19-5-10-21(37)22(13-19)44-2/h3-13,23-24,27-32,34,36-37,40-43H,14-16H2,1-2H3/b11-7+,12-6+/t23-,24-,27-,28+,29+,30-,31+,32-,33+/m1/s1

InChI Key

WORYROBPYQCALN-OCHHTRPRSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Canna indica	JEOL database	Yun, Y. S., et al, Phytochemistry 65, 2167 (2004)

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	1.44	ALOGPS
logP	1.22	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	257.43 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	167.49 m³·mol⁻¹	ChemAxon
Polarizability	69.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Yun, Y. S., et al. (2004). Yun, Y. S., et al, Phytochemistry 65, 2167 (2004). Phytochem..

Showing NP-Card for 3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+ (NP0027699)

MOL for NP0027699 (3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+)

3D MOL for NP0027699 (3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+)

3D SDF for NP0027699 (3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+)

3D-SDF for NP0027699 (3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+)

PDB for NP0027699 (3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+)

3D PDB for NP0027699 (3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+)

SMILES for NP0027699 (3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+)

INCHI for NP0027699 (3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+)

Structure for NP0027699 (3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+)

3D Structure for NP0027699 (3-O-p-coumaroyl-6-O-feruloyl-beta-D-fructofuranosyl 6-O-acetyl-alpha-D-gl+)