NP-MRD: Showing NP-Card for Camelliin B (NP0074218)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 19:22:51 UTC

Updated at

2022-04-28 19:22:51 UTC

NP-MRD ID

NP0074218

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Camelliin B

Description

(11R,12S,13R,35R,36S,37S,38R,39S,62R)-11-formyl-4,5,6,18,19,20,28,29,30,45,46,47,50,51,57,58,62-heptadecahydroxy-9,15,33,42,54,59-hexaoxo-36,37-bis(3,4,5-trihydroxybenzoyloxy)-2,10,14,26,34,41,55,56,60-nonaoxadecacyclo[36.13.4.4¹³,²³.2²²,²⁵.1³⁵,³⁹.0³,⁸.0¹⁶,²¹.0²⁷,³².0⁴³,⁴⁸.0⁴⁹,⁵³]Dohexaconta-1(51),3,5,7,16,18,20,22(58),23,25(57),27,29,31,43,45,47,49,52-octadecaen-12-yl 3,4,5-trihydroxybenzoate 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. Camelliin B is found in Camellia japonica , Camellia sasanqua and Tamarix pakistanca. Based on a literature review very few articles have been published on (11R,12S,13R,35R,36S,37S,38R,39S,62R)-11-formyl-4,5,6,18,19,20,28,29,30,45,46,47,50,51,57,58,62-heptadecahydroxy-9,15,33,42,54,59-hexaoxo-36,37-bis(3,4,5-trihydroxybenzoyloxy)-2,10,14,26,34,41,55,56,60-nonaoxadecacyclo[36.13.4.4¹³,²³.2²²,²⁵.1³⁵,³⁹.0³,⁸.0¹⁶,²¹.0²⁷,³².0⁴³,⁴⁸.0⁴⁹,⁵³]Dohexaconta-1(51),3,5,7,16,18,20,22(58),23,25(57),27,29,31,43,45,47,49,52-octadecaen-12-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221222D          

123135  0  0  1  0            999 V2000
   13.4881   -5.0549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1072   -5.6409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9601   -6.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1262   -5.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7323   -4.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6253   -4.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5238   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1820   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9418   -3.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9616   -4.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3851   -4.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   -4.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384   -2.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9880   -1.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1779   -4.4949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9010   -4.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161   -5.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5942   -5.7365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0438   -4.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1722   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2298   -3.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2888   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2207   -2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0961   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9021   -2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2724   -3.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3029   -3.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0485   -4.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5388   -5.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4575   -2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2069   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4009   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8455   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0130   -1.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4860   -0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9139   -0.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3423   -3.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6069   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7025   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5987   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900   -4.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916   -5.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276   -5.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5117   -6.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9262   -7.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0902   -6.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061   -5.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2279   -6.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199   -7.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997   -6.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539   -6.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8126   -5.9379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4313   -5.1676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1888   -4.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0135   -4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164   -4.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4274   -2.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5954   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6901   -1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137   -1.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3782   -1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1256   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7000   -2.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4162   -2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8727   -3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8018   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7308   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9835    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3072   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9072    0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9614    0.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1235    0.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2969   -2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -3.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229   -4.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0973   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -0.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133   -1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5927   -1.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180   -0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773   -4.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417   -6.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -6.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -5.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548   -6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -7.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053   -8.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -7.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -7.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -8.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845   -9.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475   -7.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059   -8.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3224   -8.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1195   -7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1805   -5.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8088   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8899   -3.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9998   -4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0541   -4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8625   -3.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5726   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8763   -5.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3638   -6.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5476   -6.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440   -5.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7565   -4.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4490   -5.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402   -6.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923   -7.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 22 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 15 67  1  0  0  0  0
 64 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 63 71  1  0  0  0  0
 71 72  1  0  0  0  0
 70 73  1  0  0  0  0
 69 74  1  0  0  0  0
 61 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 59 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 53 82  1  6  0  0  0
 79 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
 78 86  1  0  0  0  0
 86 87  1  0  0  0  0
 85 88  1  0  0  0  0
 84 89  1  0  0  0  0
 76 90  1  0  0  0  0
 75 91  1  0  0  0  0
 54 92  1  6  0  0  0
 52 93  1  1  0  0  0
 93 94  1  0  0  0  0
 94 95  2  0  0  0  0
 94 96  1  0  0  0  0
 96 97  2  0  0  0  0
 97 98  1  0  0  0  0
 98 99  2  0  0  0  0
 99100  1  0  0  0  0
100101  2  0  0  0  0
 96101  1  0  0  0  0
100102  1  0  0  0  0
 99103  1  0  0  0  0
 98104  1  0  0  0  0
 51105  1  1  0  0  0
105106  2  0  0  0  0
 45107  1  0  0  0  0
 44108  1  0  0  0  0
 43109  1  0  0  0  0
 38110  1  0  0  0  0
 37111  1  0  0  0  0
  1112  1  6  0  0  0
112113  1  0  0  0  0
113114  2  0  0  0  0
113115  1  0  0  0  0
115116  2  0  0  0  0
116117  1  0  0  0  0
117118  2  0  0  0  0
118119  1  0  0  0  0
119120  2  0  0  0  0
115120  1  0  0  0  0
119121  1  0  0  0  0
118122  1  0  0  0  0
117123  1  0  0  0  0
M  END

     RDKit          3D

175187  0  0  0  0  0  0  0  0999 V2000
    6.1905    1.5583    3.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3105    2.3380    2.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    2.7176    1.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9367    3.6083    1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    4.5333    2.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.7980    2.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634    4.2440    3.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    4.5060    4.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    4.2152    5.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    4.4881    6.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    3.6331    5.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    3.3008    6.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    3.3608    3.9293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    2.7474    3.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    3.6386    2.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    3.3867    1.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    3.8158    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840    3.4791    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188    3.9462   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    4.7748   -1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1219    5.1322   -1.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    5.9312   -2.5156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    4.6283   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9032    5.0128   -0.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    5.4950   -2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386    4.8845   -3.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    5.6911   -4.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    7.0874   -4.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    7.8225   -5.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4774    7.6406   -3.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    9.0426   -3.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371    6.8890   -2.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    7.5838   -1.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    3.4613   -3.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1312    3.1613   -4.6897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634    2.4265   -3.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4764    1.7326   -3.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    0.6761   -1.9540 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0557   -0.5305   -2.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -1.6096   -1.7338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0172   -2.7697   -2.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -3.9440   -2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701   -4.2634   -3.7240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -4.9150   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -5.1871   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077   -6.0238   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -6.2486   -0.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801   -6.6211    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3877   -7.4557    1.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -6.3638    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -7.0330    1.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369   -5.5094   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -5.2980   -0.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -4.8502   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -3.9737    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -3.6437    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032   -4.2293   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -5.1117   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -5.6992   -2.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4592   -5.3929   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113   -6.2985   -2.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761   -3.9692   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -2.7669   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408   -2.8309   -0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4339   -3.9956   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443   -3.9878   -0.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7549   -5.1739   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594   -6.3082   -0.2087 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937   -5.1902   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -6.4006   -0.1439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -1.4391   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873   -0.9790   -2.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605   -0.5503   -0.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    0.3310    0.8415 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0656    1.5719    0.4723 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4367    1.2971    0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540    1.4600   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753    1.8896   -1.9962 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    1.1592   -1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0754    1.3024   -2.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4311    1.0361   -2.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0431    1.1899   -3.8830 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    0.6131   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5313    0.3518   -1.7561 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5704    0.4696   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2933    0.0533    0.7603 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2137    0.7378   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    0.7845    1.2886 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9073    1.0230    2.6518 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676   -0.5130    1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.4802    1.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025   -2.8149    1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755   -3.1871    2.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6203   -1.4166   -1.1537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6810   -1.6877    0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6796   -2.4317    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5980   -2.8348    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661   -2.7557    2.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.4709    2.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6943   -3.8520    4.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7752   -4.5680    4.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446   -3.5284    4.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052   -3.9032    6.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -2.8044    4.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -2.4806    5.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6327   -2.4428    3.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -0.0163   -1.4832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4142    0.2232   -1.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5293    0.4289   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3489    0.3979   -3.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8434    0.6711   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9058    0.8802   -2.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1985    1.1053   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2432    1.3119   -2.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4447    1.1245   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7041    1.3471    0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3594    0.9102    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5973    0.9252    1.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035    0.6926    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.0726   -1.2028 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7456    2.2609   -1.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288    3.5395   -1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605    4.0932   -0.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556    2.7565    3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325    3.3198    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6094    4.9919    4.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153    4.9139    7.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    3.4888    7.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    2.5121    4.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7841    2.7933    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395    6.1808   -2.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    5.5651   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    5.2555   -5.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447    7.3516   -6.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    9.4764   -3.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    7.3524   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    1.1714   -3.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    2.2599   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    0.5058   -1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -1.5637   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -4.7554   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5339   -6.8451    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9461   -7.9835    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -7.6272    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -3.5104    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756   -6.3237   -3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -6.5678   -2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635   -1.9415   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3577   -3.1271   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2049   -7.2077   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -7.2419   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598   -0.1957    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    1.9455   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    1.6275   -3.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    1.4957   -4.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1754    0.0434   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2665   -0.1635    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    0.6086    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830    1.5042    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    0.2175    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -0.5293    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -0.4101    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -2.1238   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -3.7369    2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8773   -4.8938    5.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -4.4253    6.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -2.7443    6.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -1.8768    2.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2141   -0.0256   -2.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8012    0.8841   -3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1750    1.4771   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5075    1.5068   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4843    1.0703    2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2645    0.5284    0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    1.1244   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
 89 88  1  0
 88 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 92 56  1  0
 56 55  2  0
 55 54  1  0
 54 60  2  0
 60 61  1  0
 60 58  1  0
 58 59  1  0
 58 57  2  0
 57 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67 69  2  0
 69 70  1  0
 63 71  1  0
 71 72  2  0
 71 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  1  0
 81 83  2  0
 83 84  1  0
 83 85  1  0
 85 86  1  0
 85 87  2  0
 75  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 26 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 52  2  0
 52 53  1  0
 52 50  1  0
 50 51  1  0
 50 48  2  0
 48 49  1  0
 48 46  1  0
 46 47  1  0
 46 45  2  0
 40 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  2  0
 96 98  1  0
 98 99  2  0
 99100  1  0
100101  1  0
100102  2  0
102103  1  0
102104  1  0
104105  1  0
104106  2  0
 94107  1  0
107108  1  0
108109  1  0
109110  2  0
109111  1  0
111112  2  0
112113  1  0
113114  1  0
113115  2  0
115116  1  0
115117  1  0
117118  1  0
117119  2  0
107120  1  0
120121  1  0
121122  1  0
122123  2  0
  3  2  1  0
  2  1  2  0
 74 88  1  0
 87 79  1  0
 15  7  1  0
 23 17  1  0
 32 25  2  0
120 38  1  0
 57 56  1  0
 69 62  1  0
122 19  1  0
 53 54  1  0
106 98  1  0
119111  1  0
 45 44  1  0
 89160  1  0
 88159  1  6
 90161  1  0
 90162  1  0
 55145  1  0
 61147  1  0
 59146  1  0
 64148  1  0
 66149  1  0
 68150  1  0
 70151  1  0
 74152  1  1
 75153  1  6
 80154  1  0
 82155  1  0
 84156  1  0
 86157  1  0
 87158  1  0
  3125  1  6
  8126  1  0
 10127  1  0
 12128  1  0
 14129  1  0
 18130  1  0
 22131  1  0
 24132  1  0
 27133  1  0
 29134  1  0
 31135  1  0
 33136  1  0
 37137  1  0
 37138  1  0
 38139  1  1
 40140  1  1
 51144  1  0
 49143  1  0
 47142  1  0
 45141  1  0
 94163  1  6
 99164  1  0
101165  1  0
103166  1  0
105167  1  0
106168  1  0
107169  1  6
112170  1  0
114171  1  0
116172  1  0
118173  1  0
119174  1  0
120175  1  1
  2124  1  0
M  END


  Mrv1652304282221222D          

123135  0  0  1  0            999 V2000
   13.4881   -5.0549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1072   -5.6409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9601   -6.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1262   -5.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7323   -4.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6253   -4.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5238   -3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1820   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9418   -3.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9616   -4.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3851   -4.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   -4.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384   -2.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9880   -1.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1779   -4.4949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9010   -4.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7161   -5.6996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5942   -5.7365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0438   -4.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1722   -3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2298   -3.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2888   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2207   -2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0961   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9021   -2.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2724   -3.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3029   -3.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0485   -4.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5388   -5.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4575   -2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2069   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4009   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8455   -1.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0130   -1.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4860   -0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9139   -0.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3423   -3.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6069   -4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7025   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5987   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900   -4.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5916   -5.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276   -5.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5117   -6.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9262   -7.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0902   -6.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061   -5.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2279   -6.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199   -7.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997   -6.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539   -6.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8126   -5.9379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4313   -5.1676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1888   -4.8122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0135   -4.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6164   -4.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347   -3.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4274   -2.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8452   -2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5954   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6901   -1.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137   -1.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3782   -1.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1256   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7000   -2.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4162   -2.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8727   -3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8018   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7308   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9835    0.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3072   -0.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9072    0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9614    0.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1235    0.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9748   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1338   -2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2969   -2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   -2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316   -3.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1655   -3.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0229   -4.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7342   -1.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0973   -1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   -0.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133   -1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5927   -1.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180   -0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773   -4.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417   -6.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746   -6.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -5.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548   -6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9362   -7.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053   -8.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -8.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -7.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -7.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -8.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845   -9.0824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2475   -7.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4059   -8.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3224   -8.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1195   -7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1805   -5.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8088   -5.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8899   -3.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9998   -4.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0541   -4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8625   -3.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5726   -4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8763   -5.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3638   -6.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5476   -6.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440   -5.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7565   -4.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4490   -5.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402   -6.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923   -7.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 31 36  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 22 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65 67  1  0  0  0  0
 15 67  1  0  0  0  0
 64 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 63 71  1  0  0  0  0
 71 72  1  0  0  0  0
 70 73  1  0  0  0  0
 69 74  1  0  0  0  0
 61 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 59 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 53 82  1  6  0  0  0
 79 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
 78 86  1  0  0  0  0
 86 87  1  0  0  0  0
 85 88  1  0  0  0  0
 84 89  1  0  0  0  0
 76 90  1  0  0  0  0
 75 91  1  0  0  0  0
 54 92  1  6  0  0  0
 52 93  1  1  0  0  0
 93 94  1  0  0  0  0
 94 95  2  0  0  0  0
 94 96  1  0  0  0  0
 96 97  2  0  0  0  0
 97 98  1  0  0  0  0
 98 99  2  0  0  0  0
 99100  1  0  0  0  0
100101  2  0  0  0  0
 96101  1  0  0  0  0
100102  1  0  0  0  0
 99103  1  0  0  0  0
 98104  1  0  0  0  0
 51105  1  1  0  0  0
105106  2  0  0  0  0
 45107  1  0  0  0  0
 44108  1  0  0  0  0
 43109  1  0  0  0  0
 38110  1  0  0  0  0
 37111  1  0  0  0  0
  1112  1  6  0  0  0
112113  1  0  0  0  0
113114  2  0  0  0  0
113115  1  0  0  0  0
115116  2  0  0  0  0
116117  1  0  0  0  0
117118  2  0  0  0  0
118119  1  0  0  0  0
119120  2  0  0  0  0
115120  1  0  0  0  0
119121  1  0  0  0  0
118122  1  0  0  0  0
117123  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1COC(=O)C2=CC3=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]1[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@@H]1O[C@H](OC(=O)C4=C(O3)C(O)=C(O)C(O)=C4)[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H]1OC2=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C75H52O48/c76-13-38-62(119-66(103)16-1-25(77)44(88)26(78)2-16)61-35(87)14-112-70(107)21-11-36(51(95)55(99)42(21)41-20(71(108)118-61)8-32(84)48(92)54(41)98)114-60-24(10-34(86)50(94)58(60)102)74(111)123-75-65(122-68(105)18-5-29(81)46(90)30(82)6-18)64(121-67(104)17-3-27(79)45(89)28(80)4-17)63-39(117-75)15-113-69(106)19-7-31(83)47(91)53(97)40(19)43-22(72(109)120-63)12-37(52(96)56(43)100)115-59-23(73(110)116-38)9-33(85)49(93)57(59)101/h1-13,35,38-39,61-65,75,77-102H,14-15H2/t35-,38+,39+,61-,62-,63-,64+,65+,75-/m1/s1

> <INCHI_KEY>
WASNQMYMYFXZHF-BXDWJSDUSA-N

> <FORMULA>
C75H52O48

> <MOLECULAR_WEIGHT>
1721.193

> <EXACT_MASS>
1720.162803434

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
153.02673704220322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
26

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11R,12S,13R,35R,36S,37S,38R,39S,62R)-11-formyl-4,5,6,18,19,20,28,29,30,45,46,47,50,51,57,58,62-heptadecahydroxy-9,15,33,42,54,59-hexaoxo-12,37-bis(3,4,5-trihydroxybenzoyloxy)-2,10,14,26,34,41,55,56,60-nonaoxadecacyclo[36.13.4.4^{13,23}.2^{22,25}.1^{35,39}.0^{3,8}.0^{16,21}.0^{27,32}.0^{43,48}.0^{49,53}]dohexaconta-1(52),3,5,7,16(21),17,19,22(58),23,25(57),27(32),28,30,43(48),44,46,49(53),50-octadecaen-36-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
5.969707641333333

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
6.822193821601788

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.315524995257803

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910969334144522

> <JCHEM_POLAR_SURFACE_AREA>
807.4400000000005

> <JCHEM_REFRACTIVITY>
389.7114999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R,12S,13R,35R,36S,37S,38R,39S,62R)-11-formyl-4,5,6,18,19,20,28,29,30,45,46,47,50,51,57,58,62-heptadecahydroxy-9,15,33,42,54,59-hexaoxo-12,37-bis(3,4,5-trihydroxybenzoyloxy)-2,10,14,26,34,41,55,56,60-nonaoxadecacyclo[36.13.4.4^{13,23}.2^{22,25}.1^{35,39}.0^{3,8}.0^{16,21}.0^{27,32}.0^{43,48}.0^{49,53}]dohexaconta-1(52),3,5,7,16(21),17,19,22(58),23,25(57),27(32),28,30,43(48),44,46,49(53),50-octadecaen-36-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      25.178  -9.436   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.334 -10.530   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      27.926 -11.496   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      28.235  -9.742   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      27.500  -8.221   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      29.167  -7.701   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.978  -6.173   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.206  -5.245   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.625  -5.844   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.662  -7.528   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.586  -8.301   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      33.165  -8.350   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      33.112  -5.040   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      29.844  -3.528   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      26.465  -8.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      27.815  -9.091   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      27.470 -10.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.376 -10.708   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.349  -8.979   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      24.588  -7.078   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.829  -6.714   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      24.806  -5.351   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.545  -5.420   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.179  -4.950   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.684  -5.279   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.375  -6.792   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      32.299  -6.685   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      29.957  -8.380   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      29.006  -9.783   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.721  -4.140   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.253  -2.673   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.748  -2.344   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.712  -3.483   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.158  -2.953   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      28.907  -0.659   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      31.573  -1.596   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      26.772  -6.979   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.399  -7.924   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.711  -7.650   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.518  -6.093   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.568  -8.817   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      21.638 -10.059   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.198 -10.842   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.355 -12.374   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.262 -13.429   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.702 -12.646   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.545 -11.114   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.092 -11.739   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      19.264 -13.566   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      17.546 -12.061   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      15.967 -11.881   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.584 -11.084   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.872  -9.646   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.286  -8.983   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.825  -9.120   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      17.951  -8.076   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      18.732  -6.752   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      19.464  -5.531   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      18.378  -5.225   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.778  -4.527   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.955  -2.970   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      21.492  -2.462   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      23.106  -2.361   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.501  -3.013   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.573  -4.455   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      26.910  -3.907   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      25.896  -6.400   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      25.763  -2.131   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      25.631  -0.597   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      24.236   0.055   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      22.973  -0.827   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      22.227   0.619   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      24.195   1.678   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      26.364   0.866   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      18.620  -2.133   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      17.522  -3.105   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      17.050  -4.357   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      15.487  -4.734   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.072  -5.341   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      13.126  -6.652   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      11.509  -6.603   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.109  -8.237   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      12.839  -4.418   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      13.022  -2.889   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      14.437  -2.282   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      15.670  -3.205   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      16.982  -1.926   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      13.577  -0.890   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      11.598  -2.121   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      16.040  -1.971   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      19.074  -0.568   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      15.078  -7.504   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      12.958 -11.331   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      11.339 -11.404   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      10.240 -10.254   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      10.556 -12.812   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      11.081 -14.259   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      10.090 -15.438   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       8.573 -15.169   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       8.048 -13.721   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       9.039 -12.543   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0       6.475 -13.430   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       7.544 -16.392   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      10.611 -16.954   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      15.395 -13.503   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      15.691 -15.138   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      23.002 -14.950   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      24.490 -13.599   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      24.604 -10.286   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      25.776  -9.900   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      27.794  -6.792   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      24.266  -8.162   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      22.501  -7.621   0.000  0.00  0.00           C+0
HETATM  114  O   UNK     0      22.143  -5.820   0.000  0.00  0.00           O+0
HETATM  115  C   UNK     0      21.602  -8.989   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      22.169 -10.421   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      21.212 -11.628   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      19.689 -11.402   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      19.122  -9.971   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      20.079  -8.764   0.000  0.00  0.00           C+0
HETATM  121  O   UNK     0      17.638  -9.884   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      18.555 -12.781   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      21.266 -13.468   0.000  0.00  0.00           O+0
CONECT    1    2   18  112                                                  
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10                                                            
CONECT   13    9                                                            
CONECT   14    8                                                            
CONECT   15    2   16   67                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17    1   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   40                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   17                                                       
CONECT   30   25   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   24   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   23   38  111                                                  
CONECT   38   37   39  110                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   22                                                       
CONECT   41   39   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44  109                                                  
CONECT   44   43   45  108                                                  
CONECT   45   44   46  107                                                  
CONECT   46   45   47                                                       
CONECT   47   46   42   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52  105                                                  
CONECT   52   51   53   93                                                  
CONECT   53   52   54   82                                                  
CONECT   54   53   55   92                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   77                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   75                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   71                                                  
CONECT   64   63   65   68                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   15                                                       
CONECT   68   64   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71   73                                                  
CONECT   71   70   63   72                                                  
CONECT   72   71                                                            
CONECT   73   70                                                            
CONECT   74   69                                                            
CONECT   75   61   76   91                                                  
CONECT   76   75   77   90                                                  
CONECT   77   76   59   78                                                  
CONECT   78   77   79   86                                                  
CONECT   79   78   80   83                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   53                                                       
CONECT   83   79   84                                                       
CONECT   84   83   85   89                                                  
CONECT   85   84   86   88                                                  
CONECT   86   85   78   87                                                  
CONECT   87   86                                                            
CONECT   88   85                                                            
CONECT   89   84                                                            
CONECT   90   76                                                            
CONECT   91   75                                                            
CONECT   92   54                                                            
CONECT   93   52   94                                                       
CONECT   94   93   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   97  101                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99  104                                                  
CONECT   99   98  100  103                                                  
CONECT  100   99  101  102                                                  
CONECT  101  100   96                                                       
CONECT  102  100                                                            
CONECT  103   99                                                            
CONECT  104   98                                                            
CONECT  105   51  106                                                       
CONECT  106  105                                                            
CONECT  107   45                                                            
CONECT  108   44                                                            
CONECT  109   43                                                            
CONECT  110   38                                                            
CONECT  111   37                                                            
CONECT  112    1  113                                                       
CONECT  113  112  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113  116  120                                                  
CONECT  116  115  117                                                       
CONECT  117  116  118  123                                                  
CONECT  118  117  119  122                                                  
CONECT  119  118  120  121                                                  
CONECT  120  119  115                                                       
CONECT  121  119                                                            
CONECT  122  118                                                            
CONECT  123  117                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  270    0
END

View in JSmol

Synonyms

Value	Source
(11R,12S,13R,35R,36S,37S,38R,39S,62R)-11-Formyl-4,5,6,18,19,20,28,29,30,45,46,47,50,51,57,58,62-heptadecahydroxy-9,15,33,42,54,59-hexaoxo-36,37-bis(3,4,5-trihydroxybenzoyloxy)-2,10,14,26,34,41,55,56,60-nonaoxadecacyclo[36.13.4.4,.2,.1,.0,.0,.0,.0,.0,]dohexaconta-1(51),3,5,7,16,18,20,22(58),23,25(57),27,29,31,43,45,47,49,52-octadecaen-12-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₇₅H₅₂O₄₈

Average Mass

1721.1930 Da

Monoisotopic Mass

1720.16280 Da

IUPAC Name

(11R,12S,13R,35R,36S,37S,38R,39S,62R)-11-formyl-4,5,6,18,19,20,28,29,30,45,46,47,50,51,57,58,62-heptadecahydroxy-9,15,33,42,54,59-hexaoxo-12,37-bis(3,4,5-trihydroxybenzoyloxy)-2,10,14,26,34,41,55,56,60-nonaoxadecacyclo[36.13.4.4^{13,23}.2^{22,25}.1^{35,39}.0^{3,8}.0^{16,21}.0^{27,32}.0^{43,48}.0^{49,53}]dohexaconta-1(52),3,5,7,16(21),17,19,22(58),23,25(57),27(32),28,30,43(48),44,46,49(53),50-octadecaen-36-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]1COC(=O)C2=CC3=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)O[C@H]1[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC[C@@H]1O[C@H](OC(=O)C4=C(O3)C(O)=C(O)C(O)=C4)[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H]1OC2=O)C=O

InChI Identifier

InChI=1S/C75H52O48/c76-13-38-62(119-66(103)16-1-25(77)44(88)26(78)2-16)61-35(87)14-112-70(107)21-11-36(51(95)55(99)42(21)41-20(71(108)118-61)8-32(84)48(92)54(41)98)114-60-24(10-34(86)50(94)58(60)102)74(111)123-75-65(122-68(105)18-5-29(81)46(90)30(82)6-18)64(121-67(104)17-3-27(79)45(89)28(80)4-17)63-39(117-75)15-113-69(106)19-7-31(83)47(91)53(97)40(19)43-22(72(109)120-63)12-37(52(96)56(43)100)115-59-23(73(110)116-38)9-33(85)49(93)57(59)101/h1-13,35,38-39,61-65,75,77-102H,14-15H2/t35-,38+,39+,61-,62-,63-,64+,65+,75-/m1/s1

InChI Key

WASNQMYMYFXZHF-BXDWJSDUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Camellia japonica	Plant	KNApSAcK
Camellia sasanqua	Plant	KNApSAcK
Tamarix pakistanca	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
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Benzoate ester
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
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	3.83	ALOGPS
logP	5.97	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	6.32	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	37	ChemAxon
Hydrogen Donor Count	26	ChemAxon
Polar Surface Area	807.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	389.71 m³·mol⁻¹	ChemAxon
Polarizability	153.03 Å³	ChemAxon
Number of Rings	13	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

Not Available

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

163106383

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Camelliin B (NP0074218)

MOL for NP0074218 (Camelliin B)

3D MOL for NP0074218 (Camelliin B)

3D SDF for NP0074218 (Camelliin B)

3D-SDF for NP0074218 (Camelliin B)

PDB for NP0074218 (Camelliin B)

3D PDB for NP0074218 (Camelliin B)

SMILES for NP0074218 (Camelliin B)

INCHI for NP0074218 (Camelliin B)

Structure for NP0074218 (Camelliin B)

3D Structure for NP0074218 (Camelliin B)