NP-MRD: Showing NP-Card for Hirtellin B (NP0074258)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 19:24:49 UTC

Updated at

2022-04-28 19:24:49 UTC

NP-MRD ID

NP0074258

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hirtellin B

Description

(10R,11R,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl 3,4,5-trihydroxy-2-{[(1S,3R,20S,21S,22S)-8,9,10,13,14,27,28,29,32,33,34-undecahydroxy-5,18,24,37-tetraoxo-21-(3,4,5-trihydroxybenzoyloxy)-2,4,19,23,38-pentaoxaheptacyclo[20.17.0.0³,²⁰.0⁶,¹¹.0¹²,¹⁷.0²⁵,³⁰.0³¹,³⁶]Nonatriaconta-6,8,10,12,14,16,25,27,29,31,33,35-dodecaen-15-yl]oxy}benzoate 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. Hirtellin B is found in Reaumuria hirtella. Based on a literature review very few articles have been published on (10R,11R,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl 3,4,5-trihydroxy-2-{[(1S,3R,20S,21S,22S)-8,9,10,13,14,27,28,29,32,33,34-undecahydroxy-5,18,24,37-tetraoxo-21-(3,4,5-trihydroxybenzoyloxy)-2,4,19,23,38-pentaoxaheptacyclo[20.17.0.0³,²⁰.0⁶,¹¹.0¹²,¹⁷.0²⁵,³⁰.0³¹,³⁶]Nonatriaconta-6,8,10,12,14,16,25,27,29,31,33,35-dodecaen-15-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221242D          

134148  0  0  1  0            999 V2000
   21.0914    6.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9974    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2405    7.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5778    7.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6718    6.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4286    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5227    5.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0090    6.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7546    7.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0324    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3259    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3416    6.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0638    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7703    6.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8721    5.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0795    5.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6351    6.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6405    8.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8335    8.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7032    9.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2008    9.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9751   10.1906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7804   10.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3610    9.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5325    8.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3551    8.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1158   11.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4821   11.5318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7078   11.2472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5671   10.4342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7928   10.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1591   10.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2998   11.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3847   10.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2441    9.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4697    9.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8361    9.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767   10.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511   10.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3431   11.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0617    9.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290    8.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0741   11.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4782   12.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   13.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5811   13.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8068   12.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1731   13.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138   14.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0882   14.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7218   13.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4962   14.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1298   13.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042   13.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0449   14.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4112   15.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6368   15.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0032   15.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5519   16.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8192   15.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9892   12.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7643   12.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6228   12.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2288   15.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6801   14.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3988   13.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7651   13.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9908   13.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8501   12.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838   11.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0757   12.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3098   12.5284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1924   13.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8409   13.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7235   14.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3720   15.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9576   14.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3091   14.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   14.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947   14.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258   15.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   16.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402   15.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9569   16.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6599   15.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4265   13.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780   13.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8954   12.3251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6613   12.0185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7788   11.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5447   10.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1931   11.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6621   10.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4280    9.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5454    8.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8969    8.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1310    8.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136    9.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4825    8.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0143    7.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113    8.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527   11.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   11.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911   10.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   11.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   11.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   12.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143   13.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6546   13.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   14.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4462   13.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378   13.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   13.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   13.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   12.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   12.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   11.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   12.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   13.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   11.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   10.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    9.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   10.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    9.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   10.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3571   13.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978   14.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2721   14.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9058   14.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3650   15.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4128   15.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5527   15.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8483    6.3703    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 27  1  1  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
 29 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  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
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 56 59  1  0  0  0  0
 55 60  1  0  0  0  0
 53 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 28 63  1  0  0  0  0
 50 64  1  0  0  0  0
 49 65  1  0  0  0  0
 48 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 72 71  1  6  0  0  0
 72 73  1  0  0  0  0
 73 74  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 77 83  1  0  0  0  0
 82 84  1  0  0  0  0
 81 85  1  0  0  0  0
 73 86  1  0  0  0  0
 87 86  1  6  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 72 89  1  0  0  0  0
 89 90  1  6  0  0  0
 90 91  1  0  0  0  0
 91 92  2  0  0  0  0
 91 93  1  0  0  0  0
 93 94  2  0  0  0  0
 94 95  1  0  0  0  0
 95 96  2  0  0  0  0
 96 97  1  0  0  0  0
 97 98  2  0  0  0  0
 93 98  1  0  0  0  0
 97 99  1  0  0  0  0
 96100  1  0  0  0  0
 95101  1  0  0  0  0
 88102  1  6  0  0  0
102103  1  0  0  0  0
103104  2  0  0  0  0
103105  1  0  0  0  0
105106  2  0  0  0  0
106107  1  0  0  0  0
107108  2  0  0  0  0
108109  1  0  0  0  0
109110  2  0  0  0  0
109111  1  0  0  0  0
111112  1  0  0  0  0
 87112  1  0  0  0  0
108113  1  0  0  0  0
113114  2  0  0  0  0
114115  1  0  0  0  0
115116  2  0  0  0  0
107116  1  0  0  0  0
116117  1  0  0  0  0
115118  1  0  0  0  0
114119  1  0  0  0  0
106120  1  0  0  0  0
120121  2  0  0  0  0
121122  1  0  0  0  0
122123  2  0  0  0  0
105123  1  0  0  0  0
122124  1  0  0  0  0
121125  1  0  0  0  0
120126  1  0  0  0  0
 68127  1  0  0  0  0
127128  2  0  0  0  0
128129  1  0  0  0  0
129130  2  0  0  0  0
 67130  1  0  0  0  0
130131  1  0  0  0  0
129132  1  0  0  0  0
128133  1  0  0  0  0
  1134  1  0  0  0  0
M  END

     RDKit          3D

190204  0  0  0  0  0  0  0  0999 V2000
   -7.3930   -2.8176   -1.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0149   -2.7434   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6724   -1.5076   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6812   -0.2772   -0.7182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7559    0.5604    0.0802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9954    0.1907   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0457   -0.4720   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0883   -1.7567   -0.2239 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2519    0.0345   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9571   -0.8985   -1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1441   -0.6164   -2.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7823   -1.6161   -3.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5923    0.6811   -2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7686    1.0284   -3.0737 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9164    1.6345   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4708    2.8959   -1.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7079    1.3293   -1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0740    2.4549   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7870    2.5130    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4475    3.7659    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3716    4.9213    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0335    6.1316    1.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6372    4.8725   -0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5887    5.9763   -1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9850    3.6325   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2245    3.6199   -2.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6740    1.4171    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6037    1.4535    2.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7222    0.4103    2.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4120    0.4511    2.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3139    0.2450    1.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1763    0.9445    1.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1426    0.8209    0.9384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2931    1.9682    0.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    3.0410    0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    4.1287    0.5102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7905    3.1262   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200    3.9340   -2.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715    4.2440   -3.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368    5.0698   -4.2559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    3.7340   -3.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    4.0980   -5.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0864    2.9293   -2.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    2.4755   -3.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695    2.6190   -1.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    1.7346   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    0.4352   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -0.2296    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    0.3575    0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -0.2788    1.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -1.5757    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -2.6174    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9209   -2.5206    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -3.5966   -0.1825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -1.4321    0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122   -1.5939   -0.6657 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5814   -0.4004   -1.1494 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4571   -0.0633   -2.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    1.2498   -2.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599    2.0686   -1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.7599   -4.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    0.9578   -5.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1438    1.4823   -6.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378    0.6886   -7.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    2.8240   -6.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8033    3.3751   -8.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    3.6418   -5.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282    4.9857   -5.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    3.1100   -4.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0333   -0.5262   -1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3848   -1.8298   -1.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7145   -2.0506   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837   -2.4596   -1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8178   -1.7846   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9783   -1.9656   -1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8485   -0.9241    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719    0.4331    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0349    1.4444    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2601    2.7630    0.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7750    1.1505    2.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7284    2.1687    3.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5533   -0.1516    2.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2814   -0.3914    4.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5991   -1.1996    1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -2.5600    2.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9018   -3.6737    2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0997   -4.8454    2.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9419   -4.9381    4.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1094   -6.1066    4.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6350   -3.8360    4.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5167   -3.8391    5.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4560   -2.6827    3.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1911   -1.5430    4.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9805   -3.8668    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107   -4.9893    0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -3.1523    0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0342   -2.7001   -0.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9107   -2.0186    0.5724 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3042   -0.7931    1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762   -0.2935    2.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099   -1.0497    3.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4213    1.0276    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1536    1.8721    1.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5077    3.1514    2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2334    3.9262    1.3825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    3.6408    3.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4713    4.9329    3.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4046    2.8005    4.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0228    3.2789    5.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.5334    3.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -3.9289    1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331   -4.1691    2.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -5.4450    2.9945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -3.0688    3.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -3.2906    3.9860 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -1.8032    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -0.6766    3.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    1.6344    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    2.1839    0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    2.3381   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    3.5966   -1.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -0.3694   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696   -1.6939   -0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565    0.0566   -1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337    0.5655   -0.5187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9677   -3.9523    0.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3366   -5.1395   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3670   -6.3434    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7409   -7.5353   -0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0085   -6.3391    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219   -7.5085    2.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6348   -5.1667    2.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2709   -5.1318    3.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6111   -3.9573    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814   -0.2251   -1.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4645    1.6139   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6223   -1.9442   -1.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6143   -1.4251   -3.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3213    0.4079   -3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3291    3.0987   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2755    3.8783    2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9858    6.9639    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3744    6.9112   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3834    2.8835   -3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2108    1.3573    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3270   -0.3894    3.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0600   -0.8416    1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -0.0255    1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009    4.3558   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    5.2732   -5.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    3.7259   -5.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    1.8800   -3.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943   -1.2398    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -2.5381   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    0.5014   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204   -0.0888   -5.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236   -0.3153   -7.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    2.7306   -8.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    5.3805   -6.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840    3.7416   -3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6394   -2.0799   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422   -1.1814   -2.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5965   -2.8888   -2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3480    0.7260   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2049    3.4800    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5416    2.0225    4.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    0.2022    5.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677   -5.7536    2.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6788   -6.9794    4.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0395   -3.0963    5.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8239   -1.4491    4.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585   -3.5891   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3265   -2.6743    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4402    1.4861    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377    4.8682    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    5.5624    3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2437    4.1833    5.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    0.9348    4.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -4.7885    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -6.2760    2.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -4.2360    4.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3659   -0.8404    3.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    3.1243    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    4.2265   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7514    1.5819   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6130   -5.1702   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9964   -7.4863   -1.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2686   -8.4094    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2619   -5.9545    4.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3189   -3.0330    2.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
 64 63  1  0
 63 62  2  0
 62 61  1  0
 61 69  2  0
 69 67  1  0
 67 68  1  0
 67 65  2  0
 65 66  1  0
 61 59  1  0
 59 60  2  0
 59 58  1  0
 58 57  1  0
 57 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 84  2  0
 84 82  1  0
 82 83  1  0
 82 80  2  0
 80 81  1  0
 80 78  1  0
 78 79  1  0
 78 77  2  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 87 88  2  0
 88 89  1  0
 88 90  1  0
 90 91  1  0
 90 92  2  0
 92 93  1  0
 86 94  1  0
 94 95  2  0
 94 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  2  0
100102  1  0
102103  2  0
103104  1  0
104105  1  0
104106  2  0
106107  1  0
106108  1  0
108109  1  0
108110  2  0
 98 56  1  0
 56 55  1  0
 55 53  1  0
 53 54  2  0
 53 52  1  0
 52 51  1  0
 51 50  1  0
 50 49  1  0
 49118  2  0
118119  1  0
118120  1  0
120121  1  0
120 46  2  0
 46 47  1  0
 47 48  2  0
 47122  1  0
122123  2  0
122124  1  0
124125  1  0
125 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 27  1  0
 27 28  2  0
 27 19  1  0
 19 18  2  0
 18 25  1  0
 25 26  1  0
 25 23  2  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 21 20  2  0
 18 17  1  0
 17  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2126  1  0
126127  2  0
127128  1  0
128129  1  0
128130  2  0
130131  1  0
130132  1  0
132133  1  0
132134  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 45  2  0
 45 43  1  0
 43 44  1  0
 43 41  2  0
 41 42  1  0
 41 39  1  0
 39 40  1  0
 39 38  2  0
 51116  2  0
116117  1  0
116114  1  0
114115  1  0
114112  2  0
112113  1  0
112111  1  0
 65 63  1  0
 56 57  1  0
111 52  2  0
 97 71  1  0
110102  1  0
 48 49  1  0
  4125  1  0
134126  1  0
 38 37  1  0
 77 76  1  0
 92 85  1  0
 45 46  1  0
  5 31  1  0
 20 19  1  0
 15 17  1  0
 64157  1  0
 62156  1  0
 69160  1  0
 68159  1  0
 66158  1  0
 57155  1  1
 71161  1  6
 72162  1  0
 72163  1  0
 83167  1  0
 81166  1  0
 79165  1  0
 77164  1  0
 87168  1  0
 89169  1  0
 91170  1  0
 93171  1  0
 97172  1  6
 98173  1  1
103174  1  0
105175  1  0
107176  1  0
109177  1  0
110178  1  0
 56154  1  6
119183  1  0
121184  1  0
 48153  1  0
125185  1  6
 33148  1  1
 31147  1  6
 30145  1  0
 30146  1  0
 26144  1  0
 24143  1  0
 22142  1  0
 20141  1  0
 10137  1  0
 12138  1  0
 14139  1  0
 16140  1  0
  5136  1  6
  4135  1  6
127186  1  0
129187  1  0
131188  1  0
133189  1  0
134190  1  0
 44152  1  0
 42151  1  0
 40150  1  0
 38149  1  0
117182  1  0
115181  1  0
113180  1  0
111179  1  0
M  END


  Mrv1652304282221242D          

134148  0  0  1  0            999 V2000
   21.0914    6.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9974    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2405    7.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5778    7.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6718    6.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4286    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5227    5.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0090    6.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7546    7.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0324    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3259    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3416    6.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0638    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7703    6.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8721    5.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0795    5.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6351    6.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6405    8.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8335    8.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7032    9.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2008    9.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9751   10.1906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7804   10.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3610    9.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5325    8.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3551    8.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1158   11.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4821   11.5318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7078   11.2472    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5671   10.4342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7928   10.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1591   10.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2998   11.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3847   10.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2441    9.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4697    9.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8361    9.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767   10.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511   10.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3431   11.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0617    9.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290    8.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0741   11.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4782   12.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7257   13.1035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5811   13.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8068   12.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1731   13.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138   14.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0882   14.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7218   13.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4962   14.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1298   13.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042   13.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0449   14.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4112   15.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6368   15.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0032   15.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5519   16.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8192   15.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9892   12.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7643   12.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6228   12.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2288   15.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6801   14.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3988   13.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7651   13.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9908   13.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8501   12.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838   11.9782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0757   12.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3098   12.5284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1924   13.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8409   13.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7235   14.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3720   15.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9576   14.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3091   14.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5432   14.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8947   14.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258   15.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   16.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402   15.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9569   16.9181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6599   15.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4265   13.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780   13.1417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8954   12.3251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6613   12.0185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7788   11.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5447   10.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1931   11.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6621   10.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4280    9.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5454    8.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8969    8.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1310    8.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136    9.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4825    8.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0143    7.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3113    8.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5527   11.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   11.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911   10.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337   11.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   11.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   12.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143   13.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6546   13.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   14.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4462   13.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378   13.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   13.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   13.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5825   12.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310   12.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   11.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   12.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   13.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6064   11.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   10.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    9.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   10.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    9.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   10.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3571   13.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4978   14.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2721   14.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9058   14.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3650   15.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4128   15.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5527   15.4837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8483    6.3703    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 27  1  1  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
 29 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  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
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 56 59  1  0  0  0  0
 55 60  1  0  0  0  0
 53 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 28 63  1  0  0  0  0
 50 64  1  0  0  0  0
 49 65  1  0  0  0  0
 48 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 72 71  1  6  0  0  0
 72 73  1  0  0  0  0
 73 74  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  2  0  0  0  0
 77 83  1  0  0  0  0
 82 84  1  0  0  0  0
 81 85  1  0  0  0  0
 73 86  1  0  0  0  0
 87 86  1  6  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 72 89  1  0  0  0  0
 89 90  1  6  0  0  0
 90 91  1  0  0  0  0
 91 92  2  0  0  0  0
 91 93  1  0  0  0  0
 93 94  2  0  0  0  0
 94 95  1  0  0  0  0
 95 96  2  0  0  0  0
 96 97  1  0  0  0  0
 97 98  2  0  0  0  0
 93 98  1  0  0  0  0
 97 99  1  0  0  0  0
 96100  1  0  0  0  0
 95101  1  0  0  0  0
 88102  1  6  0  0  0
102103  1  0  0  0  0
103104  2  0  0  0  0
103105  1  0  0  0  0
105106  2  0  0  0  0
106107  1  0  0  0  0
107108  2  0  0  0  0
108109  1  0  0  0  0
109110  2  0  0  0  0
109111  1  0  0  0  0
111112  1  0  0  0  0
 87112  1  0  0  0  0
108113  1  0  0  0  0
113114  2  0  0  0  0
114115  1  0  0  0  0
115116  2  0  0  0  0
107116  1  0  0  0  0
116117  1  0  0  0  0
115118  1  0  0  0  0
114119  1  0  0  0  0
106120  1  0  0  0  0
120121  2  0  0  0  0
121122  1  0  0  0  0
122123  2  0  0  0  0
105123  1  0  0  0  0
122124  1  0  0  0  0
121125  1  0  0  0  0
120126  1  0  0  0  0
 68127  1  0  0  0  0
127128  2  0  0  0  0
128129  1  0  0  0  0
129130  2  0  0  0  0
 67130  1  0  0  0  0
130131  1  0  0  0  0
129132  1  0  0  0  0
128133  1  0  0  0  0
  1134  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074258

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=C(OC2=C(O)C(O)=C3C(=C2)C(=O)O[C@@H]2[C@H](O[C@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)O[C@@H]4[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(=O)C2=C3C(O)=C(O)C(O)=C2)C(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-32(89)50(98)57(105)41(19)43-21(76(117)127-65)9-34(91)52(100)59(43)107)125-81(133-73(114)18-5-30(87)49(97)31(88)6-18)69(67)132-80(121)25-12-37(94)55(103)63(111)64(25)124-38-13-24-46(62(110)56(38)104)45-23(11-36(93)54(102)61(45)109)79(120)134-82-70(131-78(24)119)68(130-72(113)17-3-28(85)48(96)29(86)4-17)66-40(126-82)15-123-75(116)20-8-33(90)51(99)58(106)42(20)44-22(77(118)128-66)10-35(92)53(101)60(44)108/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65+,66-,67+,68-,69+,70-,81-,82+/m0/s1

> <INCHI_KEY>
FLPCODRBPBQITI-UIVJKMCMSA-N

> <FORMULA>
C82H56O52

> <MOLECULAR_WEIGHT>
1873.298

> <EXACT_MASS>
1872.173762043

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
162.58883241080662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 3,4,5-trihydroxy-2-{[(1S,3R,20S,21S,22S)-8,9,10,13,14,27,28,29,32,33,34-undecahydroxy-5,18,24,37-tetraoxo-21-(3,4,5-trihydroxybenzoyloxy)-2,4,19,23,38-pentaoxaheptacyclo[20.17.0.0^{3,20}.0^{6,11}.0^{12,17}.0^{25,30}.0^{31,36}]nonatriaconta-6(11),7,9,12,14,16,25(30),26,28,31(36),32,34-dodecaen-15-yl]oxy}benzoate

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
7.633505727333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.259248254394228

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.5661349009021075

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9109492531848895

> <JCHEM_POLAR_SURFACE_AREA>
877.3600000000006

> <JCHEM_REFRACTIVITY>
424.9302999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 3,4,5-trihydroxy-2-{[(1S,3R,20S,21S,22S)-8,9,10,13,14,27,28,29,32,33,34-undecahydroxy-5,18,24,37-tetraoxo-21-(3,4,5-trihydroxybenzoyloxy)-2,4,19,23,38-pentaoxaheptacyclo[20.17.0.0^{3,20}.0^{6,11}.0^{12,17}.0^{25,30}.0^{31,36}]nonatriaconta-6(11),7,9,12,14,16,25(30),26,28,31(36),32,34-dodecaen-15-yl]oxy}benzoate

> <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      39.371  12.504   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.195  14.034   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.782  14.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      36.545  13.730   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.721  12.200   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.133  11.587   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      38.309  10.057   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      35.483  11.283   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      35.009  13.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.660  14.372   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.342  13.577   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.371  12.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.719  11.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.038  12.088   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      35.228  10.560   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      33.748   9.753   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      31.052  11.242   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      32.929  15.727   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      31.423  15.407   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.046  17.263   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      33.975  18.491   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      35.420  19.022   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      36.923  18.688   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      38.007  17.594   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      38.327  16.087   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      39.863  15.970   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      35.683  20.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      34.500  21.526   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.055  20.995   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.792  19.477   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      31.346  18.946   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      30.164  19.932   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      30.426  21.450   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.718  19.401   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.456  17.883   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.010  17.352   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.827  18.338   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.090  19.856   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.535  20.387   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      24.907  20.842   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      24.382  17.807   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      26.748  15.835   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      31.872  21.981   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      32.626  23.068   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      33.088  24.460   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      30.951  24.484   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.506  23.953   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.323  24.939   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.586  26.457   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.031  26.988   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.214  26.002   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      32.660  26.533   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.842  25.547   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      35.288  26.078   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.550  27.596   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.368  28.582   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.922  28.051   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      31.739  29.037   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      34.630  30.099   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      36.996  28.127   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      33.580  24.030   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      33.160  22.548   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      34.763  23.043   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      30.294  28.505   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      27.403  27.443   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      26.878  24.408   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      25.695  25.394   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      24.249  24.863   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      23.987  23.345   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      25.170  22.359   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      22.541  22.814   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      21.112  23.386   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      20.893  24.911   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      22.103  25.863   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      21.884  27.387   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      23.094  28.339   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      20.454  27.959   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      19.244  27.007   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      17.814  27.580   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      16.603  26.628   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      17.595  29.104   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      18.805  30.056   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      20.235  29.484   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      18.586  31.580   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      16.165  29.676   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      19.463  25.483   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      18.252  24.531   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      18.471  23.007   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      19.901  22.434   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      20.120  20.910   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      21.550  20.338   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      22.761  21.290   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      21.769  18.813   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      23.199  18.241   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      23.418  16.717   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      22.208  15.765   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      20.778  16.337   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      20.559  17.861   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      19.567  15.385   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      22.427  14.240   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      24.848  16.144   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      17.832  21.606   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      16.536  20.773   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      16.970  19.296   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      14.996  20.773   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      13.701  21.606   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      13.061  23.007   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      13.280  24.531   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      14.289  25.695   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      13.456  26.991   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      15.766  26.129   0.000  0.00  0.00           O+0
HETATM  112  C   UNK     0      17.244  25.695   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      12.070  25.483   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      10.640  24.911   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      10.421  23.386   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      11.631  22.434   0.000  0.00  0.00           C+0
HETATM  117  O   UNK     0      11.412  20.910   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       8.991  22.814   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       9.429  25.863   0.000  0.00  0.00           O+0
HETATM  120  C   UNK     0      12.332  20.900   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      12.259  19.362   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      13.554  18.529   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      14.923  19.235   0.000  0.00  0.00           C+0
HETATM  124  O   UNK     0      13.481  16.991   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      10.890  18.656   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      10.897  20.342   0.000  0.00  0.00           O+0
HETATM  127  C   UNK     0      23.067  25.849   0.000  0.00  0.00           C+0
HETATM  128  C   UNK     0      23.329  27.366   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      24.775  27.898   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      25.957  26.912   0.000  0.00  0.00           C+0
HETATM  131  O   UNK     0      26.815  28.191   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0      25.037  29.415   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0      23.432  28.903   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      40.783  11.891   0.000  0.00  0.00           O+0
CONECT    1    2    6  134                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4   10   14                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12                                                            
CONECT   18   10   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   63                                                  
CONECT   29   28   30   43                                                  
CONECT   30   29   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   29   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   66                                                  
CONECT   49   48   50   65                                                  
CONECT   50   49   51   64                                                  
CONECT   51   50   46   52                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   61                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   59                                                  
CONECT   57   56   52   58                                                  
CONECT   58   57                                                            
CONECT   59   56                                                            
CONECT   60   55                                                            
CONECT   61   53   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   28                                                       
CONECT   64   50                                                            
CONECT   65   49                                                            
CONECT   66   48   67                                                       
CONECT   67   66   68  130                                                  
CONECT   68   67   69  127                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73   89                                                  
CONECT   73   72   74   86                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78   83                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   85                                                  
CONECT   82   81   83   84                                                  
CONECT   83   82   77                                                       
CONECT   84   82                                                            
CONECT   85   81                                                            
CONECT   86   73   87                                                       
CONECT   87   86   88  112                                                  
CONECT   88   87   89  102                                                  
CONECT   89   88   72   90                                                  
CONECT   90   89   91                                                       
CONECT   91   90   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94   98                                                  
CONECT   94   93   95                                                       
CONECT   95   94   96  101                                                  
CONECT   96   95   97  100                                                  
CONECT   97   96   98   99                                                  
CONECT   98   97   93                                                       
CONECT   99   97                                                            
CONECT  100   96                                                            
CONECT  101   95                                                            
CONECT  102   88  103                                                       
CONECT  103  102  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103  106  123                                                  
CONECT  106  105  107  120                                                  
CONECT  107  106  108  116                                                  
CONECT  108  107  109  113                                                  
CONECT  109  108  110  111                                                  
CONECT  110  109                                                            
CONECT  111  109  112                                                       
CONECT  112  111   87                                                       
CONECT  113  108  114                                                       
CONECT  114  113  115  119                                                  
CONECT  115  114  116  118                                                  
CONECT  116  115  107  117                                                  
CONECT  117  116                                                            
CONECT  118  115                                                            
CONECT  119  114                                                            
CONECT  120  106  121  126                                                  
CONECT  121  120  122  125                                                  
CONECT  122  121  123  124                                                  
CONECT  123  122  105                                                       
CONECT  124  122                                                            
CONECT  125  121                                                            
CONECT  126  120                                                            
CONECT  127   68  128                                                       
CONECT  128  127  129  133                                                  
CONECT  129  128  130  132                                                  
CONECT  130  129   67  131                                                  
CONECT  131  130                                                            
CONECT  132  129                                                            
CONECT  133  128                                                            
CONECT  134    1                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  296    0
END

View in JSmol

Synonyms

Value

Source

(10R,11R,12R,13S,15S)-3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 3,4,5-trihydroxy-2-{[(1S,3R,20S,21S,22S)-8,9,10,13,14,27,28,29,32,33,34-undecahydroxy-5,18,24,37-tetraoxo-21-(3,4,5-trihydroxybenzoyloxy)-2,4,19,23,38-pentaoxaheptacyclo[20.17.0.0,.0,.0,.0,.0,]nonatriaconta-6,8,10,12,14,16,25,27,29,31,33,35-dodecaen-15-yl]oxy}benzoic acid

Generator

Chemical Formula

C₈₂H₅₆O₅₂

Average Mass

1873.2980 Da

Monoisotopic Mass

1872.17376 Da

IUPAC Name

(10R,11R,12R,13S,15S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-12-yl 3,4,5-trihydroxy-2-{[(1S,3R,20S,21S,22S)-8,9,10,13,14,27,28,29,32,33,34-undecahydroxy-5,18,24,37-tetraoxo-21-(3,4,5-trihydroxybenzoyloxy)-2,4,19,23,38-pentaoxaheptacyclo[20.17.0.0^{3,20}.0^{6,11}.0^{12,17}.0^{25,30}.0^{31,36}]nonatriaconta-6(11),7,9,12,14,16,25(30),26,28,31(36),32,34-dodecaen-15-yl]oxy}benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=C(OC2=C(O)C(O)=C3C(=C2)C(=O)O[C@@H]2[C@H](O[C@H]4COC(=O)C5=C(C(O)=C(O)C(O)=C5)C5=C(C=C(O)C(O)=C5O)C(=O)O[C@@H]4[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(=O)C2=C3C(O)=C(O)C(O)=C2)C(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-32(89)50(98)57(105)41(19)43-21(76(117)127-65)9-34(91)52(100)59(43)107)125-81(133-73(114)18-5-30(87)49(97)31(88)6-18)69(67)132-80(121)25-12-37(94)55(103)63(111)64(25)124-38-13-24-46(62(110)56(38)104)45-23(11-36(93)54(102)61(45)109)79(120)134-82-70(131-78(24)119)68(130-72(113)17-3-28(85)48(96)29(86)4-17)66-40(126-82)15-123-75(116)20-8-33(90)51(99)58(106)42(20)44-22(77(118)128-66)10-35(92)53(101)60(44)108/h1-13,39-40,65-70,81-111H,14-15H2/t39-,40-,65+,66-,67+,68-,69+,70-,81-,82+/m0/s1

InChI Key

FLPCODRBPBQITI-UIVJKMCMSA-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
Reaumuria hirtella	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
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	4.13	ALOGPS
logP	7.63	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	6.57	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	877.36 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	424.93 m³·mol⁻¹	ChemAxon
Polarizability	162.59 Å³	ChemAxon
Number of Rings	15	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

163103997

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Hirtellin B (NP0074258)

MOL for NP0074258 (Hirtellin B)

3D MOL for NP0074258 (Hirtellin B)

3D SDF for NP0074258 (Hirtellin B)

3D-SDF for NP0074258 (Hirtellin B)

PDB for NP0074258 (Hirtellin B)

3D PDB for NP0074258 (Hirtellin B)

SMILES for NP0074258 (Hirtellin B)

INCHI for NP0074258 (Hirtellin B)

Structure for NP0074258 (Hirtellin B)

3D Structure for NP0074258 (Hirtellin B)