NP-MRD: Showing NP-Card for 1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate (NP0203598)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 23:05:50 UTC

Updated at

2022-09-04 23:05:51 UTC

NP-MRD ID

NP0203598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate

Description

1,13,14,18,18,19,34,35,39,39-Decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]Hentetraconta-3,11,13,15,21,32,34,36-octaen-28-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. 1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate is found in Erodium cicutarium and Geranium thunbergii. Based on a literature review very few articles have been published on 1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]Hentetraconta-3,11,13,15,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201052D          

 69 78  0  0  0  0            999 V2000
    6.5355   -2.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -1.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679   -0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708   -1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410   -2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890   -3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0138   -3.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7586   -4.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670   -4.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970   -4.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -6.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -6.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -4.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -4.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022   -3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318   -3.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739   -2.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -3.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557   -3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -3.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -1.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -2.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -3.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -3.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -3.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -2.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -1.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -3.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -0.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -3.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    1.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    2.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    2.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791    0.1658    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 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
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 50 53  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 33 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 60 68  1  0  0  0  0
 56 69  1  0  0  0  0
  5 69  1  0  0  0  0
M  END

     RDKit          3D

 97106  0  0  0  0  0  0  0  0999 V2000
    3.3832    2.0456    2.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4396    0.7469    2.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -0.0464    3.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.3284    3.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -0.2537    2.0332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1294    0.9983    1.6283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    1.0032    0.6035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5144    2.2564   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    3.2494   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    2.9827    0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    4.5122   -0.8599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    5.4518   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567    6.6697   -1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729    7.6110   -1.6362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160    6.9767   -2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    8.1987   -2.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    6.0538   -2.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    6.2942   -2.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    4.8291   -1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6727   -0.0976   -0.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8318   -0.4307   -1.0688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -1.2760   -1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -1.7521   -2.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9372   -1.8076   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7596   -1.7939   -2.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0725   -2.2223   -2.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8626   -2.1951   -3.7214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5901   -2.6847   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9216   -3.1346   -1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7649   -2.6997   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -2.2722   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -2.3243    1.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7458   -3.4108    1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867   -4.6158    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -4.8112    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011   -5.9679    1.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5262   -3.7452    1.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2648   -4.2049    2.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4064   -3.1894    0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754   -2.5587    2.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994   -1.4268    2.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -2.7612    3.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -3.4224    1.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -4.5810    1.6946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -2.4132    2.2359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -1.2114    1.6347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1127   -1.3836    0.1240 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2568   -1.5676   -0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -1.4467   -0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -2.3462   -1.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -0.4709   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    0.1630   -2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    1.0489   -2.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    1.6281   -4.1611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    1.3611   -2.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2274    2.2532   -2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    0.7538   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561   -0.1474   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.6229    0.9125 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6639    0.3185    2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237    0.8635    2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    0.5085    1.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2047    0.6317    2.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798   -0.0691    0.5985 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2768   -0.3945    0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4344    1.0170   -0.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -1.2464    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983   -1.8522    1.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136   -2.1138   -0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    0.2196    4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -1.4076    3.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -0.3804    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    1.0747    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    5.2570   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403    8.4955   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    8.4081   -3.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    7.0905   -3.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    4.1457   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708    0.2732   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4211   -1.4473   -3.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8092   -2.5116   -3.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2499   -3.4624   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507   -1.3027    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -5.3986    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7290   -4.9398    3.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2760   -0.9806    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -3.7092    3.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.6528    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496   -2.2834   -0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -0.0170   -3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    2.2691   -4.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    2.7308   -3.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004   -1.4445    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7992    1.6240    3.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5653   -1.2724    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133   -1.5934    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -1.9109   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 19  2  0
 19 17  1  0
 17 18  1  0
 17 15  2  0
 15 16  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  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
  2 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  6
 64 66  1  0
 66 57  1  0
 57 55  2  0
 55 56  1  0
 55 53  1  0
 53 54  1  0
 53 52  2  0
 52 51  1  0
 51 58  2  0
 58 59  1  0
 59 67  1  0
 67 68  1  0
 67 69  1  0
 51 49  1  0
 49 50  2  0
 49 48  1  0
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 43  1  0
 43 44  2  0
 43 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  1
 37 39  1  0
 39 30  1  0
 30 31  1  0
 31 32  1  0
 32 40  1  0
 40 41  1  0
 40 42  1  0
 31 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 24 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  1  0
 15 13  1  0
 20  7  1  0
 46  5  1  0
 32 33  1  0
 59 60  1  0
 20 47  1  0
 67 64  1  0
 40 37  1  0
 58 57  1  0
 28 30  2  0
 14 75  1  0
 12 74  1  0
 19 78  1  0
 18 77  1  0
 16 76  1  0
  7 73  1  1
  5 72  1  6
  4 70  1  0
  4 71  1  0
 61 94  1  0
 65 95  1  0
 56 92  1  0
 54 91  1  0
 52 90  1  0
 59 93  1  1
 68 96  1  0
 69 97  1  0
 47 89  1  6
 46 88  1  6
 34 84  1  0
 38 85  1  0
 32 83  1  1
 41 86  1  0
 42 87  1  0
 25 80  1  0
 27 81  1  0
 29 82  1  0
 20 79  1  6
M  END


  Mrv1652309052201052D          

 69 78  0  0  0  0            999 V2000
    6.5355   -2.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466   -2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -1.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679   -0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708   -1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9410   -2.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890   -3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0138   -3.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7586   -4.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4670   -4.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2970   -4.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282   -4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -6.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611   -5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584   -6.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -4.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120   -4.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022   -3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318   -3.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739   -2.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   -3.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557   -3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -3.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -2.4345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0408   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -1.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   -2.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -3.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -3.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388   -3.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166   -3.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -2.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -1.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -3.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0453   -3.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396   -3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5105   -0.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -1.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0805   -3.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    0.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    1.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3065    2.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4573    2.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9977    0.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791    0.1658    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  4 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  2 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
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 50 53  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 33 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 60 68  1  0  0  0  0
 56 69  1  0  0  0  0
  5 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(=O)C4(O)OC5=C(O)C(O)=CC(=C5C3C4(O)O)C(=O)OC3C2OC(=O)C2=CC(=O)C4(O)OC5=C(C2C4(O)O)C(=CC(O)=C5O)C(=O)OC13

> <INCHI_IDENTIFIER>
InChI=1S/C41H28O28/c42-13-1-8(2-14(43)24(13)48)32(51)67-37-31-30-27(64-36(55)12-6-19(47)41(61)39(58,59)23(12)21-10(35(54)66-31)4-16(45)26(50)29(21)69-41)17(63-37)7-62-33(52)11-5-18(46)40(60)38(56,57)22(11)20-9(34(53)65-30)3-15(44)25(49)28(20)68-40/h1-6,17,22-23,27,30-31,37,42-45,48-50,56-61H,7H2

> <INCHI_KEY>
GLTPIQXHYZOBOI-UHFFFAOYSA-N

> <FORMULA>
C41H28O28

> <MOLECULAR_WEIGHT>
968.647

> <EXACT_MASS>
968.076710262

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
82.22390763631849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1^{15,19}.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
0.8640305616666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.976844965091056

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.376112004458339

> <JCHEM_PKA_STRONGEST_BASIC>
-5.54913758805169

> <JCHEM_POLAR_SURFACE_AREA>
456.3200000000001

> <JCHEM_REFRACTIVITY>
208.20930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1^{15,19}.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0      12.200  -4.988   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.727  -4.538   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.264  -2.889   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.922  -1.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.900  -0.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.578  -0.531   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.917  -1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.668  -3.049   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.132  -2.571   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.957  -4.735   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.558  -4.809   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.286  -6.238   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.826  -6.274   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.483  -7.650   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.805  -8.440   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.621  -9.028   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.999  -9.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.181 -10.455   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.951 -11.789   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.634 -10.489   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.882 -11.833   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.855  -9.157   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.596  -7.763   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.222  -7.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.138  -6.248   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.313  -6.955   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.578  -5.438   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      14.524  -6.003   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.691  -6.369   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.279  -6.984   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.234  -4.544   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.543  -2.750   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.933  -2.182   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.546  -3.577   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.138  -5.553   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.598  -5.558   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.507  -7.278   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.968  -7.383   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.313  -5.987   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.778  -5.860   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.197  -4.703   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.572  -3.296   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.890  -4.927   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.714  -6.356   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.551  -6.340   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.407  -5.657   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.684  -4.203   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.605  -3.231   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.420  -1.702   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.114  -3.770   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.911  -2.244   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       5.693  -3.653   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.240  -5.256   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.750  -5.648   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.733  -4.939   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.085  -0.570   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.767   0.224   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       4.795   1.764   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       3.476   2.559   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       6.143   2.509   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.172   4.049   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.520   4.794   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       7.549   6.333   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       8.839   3.999   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      10.187   4.744   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       8.810   2.459   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.129   1.664   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       7.462   1.714   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       7.428   0.309   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   32                                                  
CONECT    5    4    6   69                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   26                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   17   25                                                  
CONECT   25   24   10   26                                                  
CONECT   26   25   14   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    4   33                                                  
CONECT   33   32   34   56                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   52                                                  
CONECT   44   43   37   45                                                  
CONECT   45   44   46   53                                                  
CONECT   46   45    2   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50   43                                                       
CONECT   53   50   45   54   55                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   33   57   69                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   60                                                       
CONECT   69   56    5                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  156    0
END

View in JSmol

Synonyms

Value	Source
1,13,14,18,18,19,34,35,39,39-Decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1,.0,.0,.0,.0,.0,.0,]hentetraconta-3,11,13,15,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₁H₂₈O₂₈

Average Mass

968.6470 Da

Monoisotopic Mass

968.07671 Da

IUPAC Name

1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1^{15,19}.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(=O)C4(O)OC5=C(O)C(O)=CC(=C5C3C4(O)O)C(=O)OC3C2OC(=O)C2=CC(=O)C4(O)OC5=C(C2C4(O)O)C(=CC(O)=C5O)C(=O)OC13

InChI Identifier

InChI=1S/C41H28O28/c42-13-1-8(2-14(43)24(13)48)32(51)67-37-31-30-27(64-36(55)12-6-19(47)41(61)39(58,59)23(12)21-10(35(54)66-31)4-16(45)26(50)29(21)69-41)17(63-37)7-62-33(52)11-5-18(46)40(60)38(56,57)22(11)20-9(34(53)65-30)3-15(44)25(49)28(20)68-40/h1-6,17,22-23,27,30-31,37,42-45,48-50,56-61H,7H2

InChI Key

GLTPIQXHYZOBOI-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Erodium cicutarium	LOTUS Database	35616633
Geranium thunbergii	LOTUS Database	35616633

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
Saccharolipid
Pentacarboxylic acid or derivatives
Macrolide
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Hemiacetal
Lactone
Ketone
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Carbonyl hydrate
Carboxylic acid derivative
Aldehyde
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	0.86	ChemAxon
pKa (Strongest Acidic)	5.38	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	456.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	208.21 m³·mol⁻¹	ChemAxon
Polarizability	82.22 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

14211684

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0203598 (1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0203598 (1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0203598 (1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0203598 (1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate)

PDB for NP0203598 (1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0203598 (1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0203598 (1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0203598 (1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate)

Structure for NP0203598 (1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0203598 (1,13,14,18,18,19,34,35,39,39-decahydroxy-2,5,10,20,23,31-hexaoxo-6,9,24,27,30,40,41-heptaoxanonacyclo[34.3.1.1¹⁵,¹⁹.0⁴,³⁸.0⁷,²⁶.0⁸,²⁹.0¹¹,¹⁶.0¹⁷,²².0³²,³⁷]hentetraconta-3,11(16),12,14,21,32,34,36-octaen-28-yl 3,4,5-trihydroxybenzoate)