NP-MRD: Showing NP-Card for Rugosin D (NP0047089)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-03-17 20:34:27 UTC

Updated at

2022-03-17 20:34:27 UTC

NP-MRD ID

NP0047089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rugosin D

Description

Rugosin D is found in Coriaria japonica , Euphorbia maculata, Euphorbia supina, Filipendula ulmaria , Loropetalum chinense, Melaleuca leucadendra, Rosa cymosa, Rosa gallica, Rosa rugosa and Trapa bispinosa .

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223392D          

134147  0  0  0  0            999 V2000
   -6.1898   -3.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898   -2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -3.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -3.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -3.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -3.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190   -5.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190   -4.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973   -4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3121   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196   -5.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -1.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362   -1.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362   -0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6852   -0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9586    0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -6.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196   -3.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3121   -4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -0.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196   -2.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3121   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3121   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196   -1.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096    1.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6852    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825    1.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    2.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    1.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -5.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -4.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -4.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -2.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    3.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -4.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -2.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916    2.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    2.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    2.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    4.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    4.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    4.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    5.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    5.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    5.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    5.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    4.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    2.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924    3.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924    5.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069    6.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414   -0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0196    0.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414    2.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 62  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 47  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 50 51  2  0  0  0  0
 50 56  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 57  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 75  2  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 76  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 79  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 95  1  0  0  0  0
 68 69  1  0  0  0  0
 68 80  1  0  0  0  0
 69 70  2  0  0  0  0
 69 83  1  0  0  0  0
 70 71  1  0  0  0  0
 70 87  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 72 84  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 98  1  0  0  0  0
 90 91  1  0  0  0  0
 90112  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 92101  1  0  0  0  0
 94 95  2  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99113  1  0  0  0  0
100101  1  0  0  0  0
100107  2  0  0  0  0
101102  2  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
103106  2  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
109110  2  0  0  0  0
110111  1  0  0  0  0
110118  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
115116  2  0  0  0  0
115127  1  0  0  0  0
117118  1  0  0  0  0
117124  2  0  0  0  0
118119  2  0  0  0  0
119120  1  0  0  0  0
120121  1  0  0  0  0
120123  2  0  0  0  0
122123  1  0  0  0  0
123124  1  0  0  0  0
124125  1  0  0  0  0
126127  1  0  0  0  0
126133  2  0  0  0  0
127128  2  0  0  0  0
128129  1  0  0  0  0
129130  1  0  0  0  0
129132  2  0  0  0  0
131132  1  0  0  0  0
132133  1  0  0  0  0
133134  1  0  0  0  0
M  END


  Mrv0541 02241223392D          

134147  0  0  0  0            999 V2000
   -6.1898   -3.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1898   -2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -3.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -3.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601   -3.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7330   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -3.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190   -5.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190   -4.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973   -4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3121   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196   -5.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6335   -1.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362   -1.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362   -0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6852   -0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9586    0.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -6.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196   -3.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3121   -4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6047   -0.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196   -2.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3121   -2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3121   -1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0196   -1.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1096    1.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6852    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4825    1.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    2.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2379    1.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -5.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -4.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -4.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -2.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    3.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -4.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -4.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -2.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    0.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8845    2.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916    2.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    1.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    1.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    2.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    2.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    2.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -0.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    4.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    4.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6014    4.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    5.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    5.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209    5.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453    5.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    4.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    2.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    1.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924    3.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924    5.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9069    6.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9680   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414   -0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0196    0.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8169    1.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414    2.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 62  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 47  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 50 51  2  0  0  0  0
 50 56  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 57  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 75  2  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 76  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 79  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 95  1  0  0  0  0
 68 69  1  0  0  0  0
 68 80  1  0  0  0  0
 69 70  2  0  0  0  0
 69 83  1  0  0  0  0
 70 71  1  0  0  0  0
 70 87  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 72 84  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 89 98  1  0  0  0  0
 90 91  1  0  0  0  0
 90112  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 92101  1  0  0  0  0
 94 95  2  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 99  1  0  0  0  0
 99113  1  0  0  0  0
100101  1  0  0  0  0
100107  2  0  0  0  0
101102  2  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
103106  2  0  0  0  0
105106  1  0  0  0  0
106107  1  0  0  0  0
107108  1  0  0  0  0
109110  2  0  0  0  0
110111  1  0  0  0  0
110118  1  0  0  0  0
111112  1  0  0  0  0
112113  1  0  0  0  0
113114  1  0  0  0  0
114115  1  0  0  0  0
115116  2  0  0  0  0
115127  1  0  0  0  0
117118  1  0  0  0  0
117124  2  0  0  0  0
118119  2  0  0  0  0
119120  1  0  0  0  0
120121  1  0  0  0  0
120123  2  0  0  0  0
122123  1  0  0  0  0
123124  1  0  0  0  0
124125  1  0  0  0  0
126127  1  0  0  0  0
126133  2  0  0  0  0
127128  2  0  0  0  0
128129  1  0  0  0  0
129130  1  0  0  0  0
129132  2  0  0  0  0
131132  1  0  0  0  0
132133  1  0  0  0  0
133134  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2

> <INCHI_KEY>
LELFYNPFJFAEND-UHFFFAOYSA-N

> <FORMULA>
C82H58O52

> <MOLECULAR_WEIGHT>
1875.3067

> <EXACT_MASS>
1874.1894122

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
163.60168769383637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl]oxy}benzoate

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
8.359526181333333

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
14

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.389179548338955

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.556931781718275

> <JCHEM_PKA_STRONGEST_BASIC>
-5.911117228799115

> <JCHEM_POLAR_SURFACE_AREA>
877.3600000000007

> <JCHEM_REFRACTIVITY>
425.8520999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0     -11.554  -7.065   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -11.554  -5.480   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.234  -4.688   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -8.649  -4.688   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.857  -3.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.272  -3.367   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.272  -1.914   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.065  -0.594   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.649  -0.594   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -10.234  -7.461   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.649  -7.461   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.857  -6.008   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.272  -6.008   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.480  -4.688   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.027  -4.688   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.235  -6.008   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.027  -7.461   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -11.422 -10.102   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -11.422  -8.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.875  -7.857   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.875  -9.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.195 -10.102   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.516  -9.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -16.837 -10.102   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -8.649  -2.047   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -10.234  -2.047   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.894  -3.367   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.234   0.594   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.894  -0.726   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.479  -0.726   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.271   0.594   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -14.856   0.594   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -14.195 -11.687   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -16.837  -7.065   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -15.516  -7.857   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.195  -7.065   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.195  -5.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.875  -4.688   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.875  -3.235   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.195  -2.443   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -14.195  -0.858   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -16.837  -5.480   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -15.516  -4.688   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.516  -3.235   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -16.837  -2.443   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -13.271   3.235   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -12.479   1.914   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.894   1.914   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.234   3.235   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.272   2.311   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.272   0.726   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.952  -0.066   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.631   0.726   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.311  -0.066   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.952   4.556   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.952   3.103   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.631   2.311   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.311   3.103   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -0.330  -9.970   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -0.330  -8.385   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.651  -7.593   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.651  -6.008   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.330  -5.348   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -0.330  -3.763   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -0.330  -2.311   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.990  -1.518   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.990   0.066   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.330   0.858   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.330   2.443   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.990   3.103   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.990   4.688   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.330   5.480   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -1.123   6.800   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       2.311  -8.385   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       0.990  -7.593   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.990  -6.008   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       2.311  -5.348   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -2.971  -2.311   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -1.651  -1.518   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.651   0.066   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -2.443   1.386   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -1.651   1.650   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      -1.651   3.103   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -1.651   4.688   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      -2.971   5.480   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       2.311   0.858   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0       2.311   2.443   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       3.631   3.103   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       5.216   2.707   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       6.008   4.027   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0       5.216   5.348   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0       3.631   5.348   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       2.839   4.027   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       2.311  -2.311   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       2.311  -0.726   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0       3.631   0.066   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0       5.216   0.066   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       5.876   1.386   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0       7.593   1.386   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0       3.631   8.121   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       2.839   6.800   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       1.254   6.800   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       0.462   8.121   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      -1.123   8.121   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       0.462  10.762   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0       1.254   9.442   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       2.839   9.442   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0       3.631  10.762   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       6.933   7.725   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0       8.253   6.933   0.000  0.00  0.00           C+0
HETATM  111  O   UNK     0       8.253   5.348   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0       7.593   4.027   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       8.253   2.707   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0       9.838   2.707   0.000  0.00  0.00           O+0
HETATM  115  C   UNK     0      10.630   1.386   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0       9.838  -0.066   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0       9.706   9.310   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0       9.706   7.725   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      11.026   6.933   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      12.347   7.725   0.000  0.00  0.00           C+0
HETATM  121  O   UNK     0      13.799   6.933   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      13.799  10.102   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0      12.347   9.310   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      11.026  10.102   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0      11.026  11.687   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      13.007   2.707   0.000  0.00  0.00           C+0
HETATM  127  C   UNK     0      12.215   1.386   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      13.007  -0.066   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      14.592  -0.066   0.000  0.00  0.00           C+0
HETATM  130  O   UNK     0      15.384  -1.386   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0      16.837   1.254   0.000  0.00  0.00           O+0
HETATM  132  C   UNK     0      15.384   1.386   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0      14.592   2.707   0.000  0.00  0.00           C+0
HETATM  134  O   UNK     0      15.384   4.027   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   51                                                  
CONECT    9    8                                                            
CONECT   10   11   19                                                       
CONECT   11   10   12                                                       
CONECT   12    4   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    6   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   62                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   10   18   20                                                  
CONECT   20   19   21   36                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26                                                            
CONECT   28   29   48                                                       
CONECT   29   26   28   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31                                                            
CONECT   33   22                                                            
CONECT   34   35                                                            
CONECT   35   23   34   36                                                  
CONECT   36   20   35   37                                                  
CONECT   37   36   38   43                                                  
CONECT   38    2   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   37   42   44                                                  
CONECT   44   40   43   45                                                  
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   31   46   48                                                  
CONECT   48   28   47   49                                                  
CONECT   49   48                                                            
CONECT   50   51   56                                                       
CONECT   51    8   50   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56   50   55   57                                                  
CONECT   57   53   56   58                                                  
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   59   61   75                                                  
CONECT   61   60   62                                                       
CONECT   62   16   61   63                                                  
CONECT   63   62   64   76                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   79                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   95                                                  
CONECT   68   67   69   80                                                  
CONECT   69   68   70   83                                                  
CONECT   70   69   71   87                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   84                                                  
CONECT   73   72                                                            
CONECT   74   75                                                            
CONECT   75   60   74   76                                                  
CONECT   76   63   75   77                                                  
CONECT   77   76                                                            
CONECT   78   79                                                            
CONECT   79   65   78   80                                                  
CONECT   80   68   79   81                                                  
CONECT   81   80                                                            
CONECT   82   83                                                            
CONECT   83   69   82   84                                                  
CONECT   84   72   83   85                                                  
CONECT   85   84                                                            
CONECT   86   87                                                            
CONECT   87   70   86   88                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   98                                                  
CONECT   90   89   91  112                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93  101                                                  
CONECT   93   92                                                            
CONECT   94   95                                                            
CONECT   95   67   94   96                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   89   97   99                                                  
CONECT   99   98  113                                                       
CONECT  100  101  107                                                       
CONECT  101   92  100  102                                                  
CONECT  102  101  103                                                       
CONECT  103  102  104  106                                                  
CONECT  104  103                                                            
CONECT  105  106                                                            
CONECT  106  103  105  107                                                  
CONECT  107  100  106  108                                                  
CONECT  108  107                                                            
CONECT  109  110                                                            
CONECT  110  109  111  118                                                  
CONECT  111  110  112                                                       
CONECT  112   90  111  113                                                  
CONECT  113   99  112  114                                                  
CONECT  114  113  115                                                       
CONECT  115  114  116  127                                                  
CONECT  116  115                                                            
CONECT  117  118  124                                                       
CONECT  118  110  117  119                                                  
CONECT  119  118  120                                                       
CONECT  120  119  121  123                                                  
CONECT  121  120                                                            
CONECT  122  123                                                            
CONECT  123  120  122  124                                                  
CONECT  124  117  123  125                                                  
CONECT  125  124                                                            
CONECT  126  127  133                                                       
CONECT  127  115  126  128                                                  
CONECT  128  127  129                                                       
CONECT  129  128  130  132                                                  
CONECT  130  129                                                            
CONECT  131  132                                                            
CONECT  132  129  131  133                                                  
CONECT  133  126  132  134                                                  
CONECT  134  133                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  294    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₂H₅₈O₅₂

Average Mass

1875.3067 Da

Monoisotopic Mass

1874.18941 Da

IUPAC Name

3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3,4,5-trihydroxy-2-{[3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2(7),3,5,20,22-hexaen-21-yl]oxy}benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=C(C(O)=C(O)C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=C(C(O)=C(O)C(O)=C6)C6=C(C=C(O)C(O)=C6O)C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2

InChI Key

LELFYNPFJFAEND-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coriaria japonica	Plant	KNApSAcK
Euphorbia maculata	LOTUS Database	35616633
Euphorbia supina	LOTUS Database	35616633
Filipendula ulmaria	Plant	KNApSAcK
Loropetalum chinense	LOTUS Database	35616633
Melaleuca leucadendra	LOTUS Database	35616633
Rosa cymosa	Plant	KNApSAcK
Rosa gallica	LOTUS Database	35616633
Rosa rugosa	Plant	KNApSAcK
Syzygium aromaticum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Trapa bispinosa	Plant	KNApSAcK

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Galloyl ester
Gallic acid or derivatives
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Diaryl ether
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Phenol ether
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Carboxylic acid ester
Lactone
Ether
Polyol
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	4.26	ALOGPS
logP	8.36	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.56	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	877.36 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	425.85 m³·mol⁻¹	ChemAxon
Polarizability	163.6 Å³	ChemAxon
Number of Rings	14	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB007229

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16130312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Rugosin D (NP0047089)

MOL for NP0047089 (Rugosin D)

3D MOL for NP0047089 (Rugosin D)

3D SDF for NP0047089 (Rugosin D)

3D-SDF for NP0047089 (Rugosin D)

PDB for NP0047089 (Rugosin D)

3D PDB for NP0047089 (Rugosin D)

SMILES for NP0047089 (Rugosin D)

INCHI for NP0047089 (Rugosin D)

Structure for NP0047089 (Rugosin D)

3D Structure for NP0047089 (Rugosin D)