NP-MRD: Showing NP-Card for 4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose (NP0333067)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-05-04 05:39:05 UTC

Updated at

2024-09-03 04:21:06 UTC

NP-MRD ID

NP0333067

Natural Product DOI

https://doi.org/10.57994/2366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose

Description

4,4'; 2,2'-DiHHDP-6,6'-di-galloyl-di-glucose 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. 4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose was first documented in 2024 (PMID: 38359463). Based on a literature review very few articles have been published on 4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01162308152D          

 90 98  0  0  1  0            999 V2000
    1.0807   -2.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -0.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    0.0138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3737    0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    4.7128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6508    4.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    4.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    4.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    3.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    3.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    3.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    4.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    4.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    5.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    5.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    5.7747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0743    6.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    6.3267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0803    7.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    6.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    5.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8487    5.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    6.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381    7.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    7.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589    9.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    9.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    8.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    9.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    7.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121    7.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378    7.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    3.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782    1.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    0.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -1.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -1.0481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3984   -1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498   -2.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -3.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -3.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -4.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -5.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -6.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -5.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -4.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -2.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 22 39  1  0  0  0  0
 21 40  2  0  0  0  0
 41 19  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 46 45  1  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 50 58  1  0  0  0  0
 49 59  2  0  0  0  0
 16 60  2  0  0  0  0
 15 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 14 66  1  0  0  0  0
 66 67  1  0  0  0  0
 13 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  2  0  0  0  0
 12 74  1  0  0  0  0
 11 75  2  0  0  0  0
 76  9  1  0  0  0  0
 76 77  1  1  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  2  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  2  0  0  0  0
 80 88  1  0  0  0  0
 79 89  2  0  0  0  0
 76 90  1  0  0  0  0
  2 90  1  0  0  0  0
M  END


  Mrv2104 01162308152D          

 90 98  0  0  1  0            999 V2000
    1.0807   -2.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -1.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -0.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    0.0138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3737    0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258   -0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354    4.7128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6508    4.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    4.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    4.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888    3.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    1.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    3.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    3.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683    3.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    3.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    4.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    4.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2177    5.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    5.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7932    5.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    5.7747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0743    6.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    6.3267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0803    7.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    6.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    5.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8487    5.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    6.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381    7.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8118    7.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589    9.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    9.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    8.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    9.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858    8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    7.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6121    7.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378    7.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806    3.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    3.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0782    1.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    1.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    0.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    2.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7438    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    0.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604   -1.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -1.0481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3984   -1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498   -2.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -3.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -3.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391   -4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -4.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541   -5.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868   -6.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -5.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8311   -4.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9578   -2.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -1.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 22 39  1  0  0  0  0
 21 40  2  0  0  0  0
 41 19  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 46 45  1  0  0  0  0
 18 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 50 58  1  0  0  0  0
 49 59  2  0  0  0  0
 16 60  2  0  0  0  0
 15 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 14 66  1  0  0  0  0
 66 67  1  0  0  0  0
 13 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  2  0  0  0  0
 12 74  1  0  0  0  0
 11 75  2  0  0  0  0
 76  9  1  0  0  0  0
 76 77  1  1  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 82 84  2  0  0  0  0
 84 85  1  0  0  0  0
 84 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  2  0  0  0  0
 80 88  1  0  0  0  0
 79 89  2  0  0  0  0
 76 90  1  0  0  0  0
  2 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@H](COC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@@H](O)[C@H](O)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H44O36/c55-17-1-11(2-18(56)31(17)63)47(75)83-9-25-43-45(41(73)53(81)85-25)89-51(79)15-7-23(61)35(67)39(71)29(15)30-16(8-24(62)36(68)40(30)72)52(80)90-46-42(74)54(82)86-26(10-84-48(76)12-3-19(57)32(64)20(58)4-12)44(46)88-50(78)14-6-22(60)34(66)38(70)28(14)27-13(49(77)87-43)5-21(59)33(65)37(27)69/h1-8,25-26,41-46,53-74,81-82H,9-10H2/t25-,26+,41+,42?,43+,44?,45?,46+,53+,54?/m0/s1

> <INCHI_KEY>
OXSOGHGAVUUCNW-OGWXMVDUSA-N

> <FORMULA>
C54H44O36

> <MOLECULAR_WEIGHT>
1268.91

> <EXACT_MASS>
1268.161227737

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
112.31098684667882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(10R,11S,13R,14R,32R,36R)-3,4,5,13,14,20,21,22,25,26,27,33,34,42,43,44-hexadecahydroxy-8,17,30,39-tetraoxo-36-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16,31,35,38-hexaoxaheptacyclo[38.4.0.0^{2,7}.0^{10,15}.0^{18,23}.0^{24,29}.0^{32,37}]tetratetraconta-1(40),2(7),3,5,18(23),19,21,24(29),25,27,41,43-dodecaen-11-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
2.9905039579999992

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.605880131315001

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.14386985073043

> <JCHEM_PKA_STRONGEST_BASIC>
-5.673413136981793

> <JCHEM_POLAR_SURFACE_AREA>
621.3200000000003

> <JCHEM_REFRACTIVITY>
284.5914

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(10R,11S,13R,14R,32R,36R)-3,4,5,13,14,20,21,22,25,26,27,33,34,42,43,44-hexadecahydroxy-8,17,30,39-tetraoxo-36-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16,31,35,38-hexaoxaheptacyclo[38.4.0.0^{2,7}.0^{10,15}.0^{18,23}.0^{24,29}.0^{32,37}]tetratetraconta-1(40),2(7),3,5,18(23),19,21,24(29),25,27,41,43-dodecaen-11-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-JAN-23         0                                  
HETATM    1  O   UNK     0       2.017  -3.802   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.986  -2.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.666  -1.005   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.209  -1.735   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.810   0.026   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.564   0.931   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.659   2.177   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.372   1.186   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.275  -0.450   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.815  -0.450   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.279   0.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.525   0.931   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.430   2.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.906   3.641   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.906   5.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.430   6.646   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.525   7.892   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.279   8.797   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.815   9.273   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.275   9.273   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.810   8.797   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.564   7.892   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.659   6.646   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.183   5.181   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.183   3.641   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.150   2.871   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.484   3.641   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.939   2.899   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.484   5.181   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.036   6.088   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.150   5.951   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.170   7.385   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.128   6.807   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.538   6.246   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.499   8.214   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.287   8.395   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.406   9.460   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.328  10.917   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.938   9.299   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.347  10.355   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.495  10.779   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.739  12.234   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.639  11.810   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.616  13.423   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.104  11.334   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.424   9.828   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.918  10.650   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.067  11.839   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.644  13.319   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.715  14.426   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.292  15.907   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.363  17.014   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.940  18.494   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.857  16.640   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      15.928  17.746   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.280  15.159   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      16.774  14.785   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      14.209  14.052   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.151  13.694   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      11.910   7.381   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.240   5.951   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.574   5.181   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      15.110   5.803   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      13.574   3.641   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      15.079   2.818   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      12.240   2.871   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      12.051   1.301   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      11.962   2.016   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      12.646   3.810   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      12.588   0.609   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      14.326   0.430   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      11.683  -0.637   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      12.433  -2.101   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      10.152  -0.476   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       8.815  -1.555   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       5.595  -1.956   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       6.344  -3.544   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       6.626  -5.176   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       8.072  -5.708   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       8.334  -7.225   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       9.780  -7.756   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      10.042  -9.274   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      11.488  -9.805   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       8.859 -10.260   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       9.122 -11.778   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       7.414  -9.729   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       6.231 -10.715   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       7.151  -8.211   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0       9.255  -4.722   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0       4.451  -2.987   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   90                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7                                                            
CONECT    9    5   10   76                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   75                                                  
CONECT   12   11   13   74                                                  
CONECT   13   12   14   68                                                  
CONECT   14   13   15   66                                                  
CONECT   15   14   16   61                                                  
CONECT   16   15   17   60                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   40                                                  
CONECT   22   21   23   39                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24    7   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31                                                            
CONECT   33   23   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   22                                                       
CONECT   40   21                                                            
CONECT   41   19   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   18   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   59                                                  
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   50                                                       
CONECT   59   49                                                            
CONECT   60   16                                                            
CONECT   61   15   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   14   67                                                  
CONECT   67   66                                                            
CONECT   68   13   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   12                                                       
CONECT   75   11                                                            
CONECT   76    9   77   90                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80   89                                                  
CONECT   80   79   81   88                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   80                                                       
CONECT   89   79                                                            
CONECT   90   76    2                                                       
MASTER        0    0    0    0    0    0    0    0   90    0  196    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₄₄O₃₆

Average Mass

1268.9100 Da

Monoisotopic Mass

1268.16123 Da

IUPAC Name

[(10R,11S,13R,14R,32R,36R)-3,4,5,13,14,20,21,22,25,26,27,33,34,42,43,44-hexadecahydroxy-8,17,30,39-tetraoxo-36-[(3,4,5-trihydroxybenzoyloxy)methyl]-9,12,16,31,35,38-hexaoxaheptacyclo[38.4.0.0^{2,7}.0^{10,15}.0^{18,23}.0^{24,29}.0^{32,37}]tetratetraconta-1(40),2(7),3,5,18(23),19,21,24(29),25,27,41,43-dodecaen-11-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@H](COC(=O)C4=CC(O)=C(O)C(O)=C4)O[C@@H](O)[C@H](O)C3OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]2C1O

InChI Identifier

InChI=1S/C54H44O36/c55-17-1-11(2-18(56)31(17)63)47(75)83-9-25-43-45(41(73)53(81)85-25)89-51(79)15-7-23(61)35(67)39(71)29(15)30-16(8-24(62)36(68)40(30)72)52(80)90-46-42(74)54(82)86-26(10-84-48(76)12-3-19(57)32(64)20(58)4-12)44(46)88-50(78)14-6-22(60)34(66)38(70)28(14)27-13(49(77)87-43)5-21(59)33(65)37(27)69/h1-8,25-26,41-46,53-74,81-82H,9-10H2/t25-,26+,41+,42?,43+,44?,45?,46+,53+,54?/m0/s1

InChI Key

OXSOGHGAVUUCNW-OGWXMVDUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C3D6O, experimental)	benjamin.metoyer@gmail.com	Polyphénols Biotech-ADERA, Unité de recherche Œnologie, UMR 1366 INRAE, ISVV, 33882 Villenave-d'Ornon, France	Benjamin Métoyer	2024-05-04	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.27, CD₃OD, simulated)	benjamin.metoyer@gmail.com	Institut des sciences de la vigne et du vin	Métoyer	2024-05-04	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
sativa		Not Available

Chemical Taxonomy

Description

This compound 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
Hexacarboxylic acid or derivatives
Saccharolipid
Biphenol
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.99	ChemAxon
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	621.32 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	284.59 m³·mol⁻¹	ChemAxon
Polarizability	112.31 Å³	ChemAxon
Number of Rings	9	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose (NP0333067)

MOL for NP0333067 (4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose)

3D MOL for NP0333067 (4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose)

3D SDF for NP0333067 (4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose)

3D-SDF for NP0333067 (4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose)

PDB for NP0333067 (4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose)

3D PDB for NP0333067 (4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose)

SMILES for NP0333067 (4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose)

INCHI for NP0333067 (4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose)

Structure for NP0333067 (4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose)

3D Structure for NP0333067 (4,4'; 2,2'-diHHDP-6,6'-di-galloyl-di-glucose)