NP-MRD: Showing NP-Card for 6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone (NP0269722)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 15:18:38 UTC

Updated at

2022-09-08 15:18:38 UTC

NP-MRD ID

NP0269722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone

Description

Granatin A 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. Granatin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Granatin A is an ellagitannin found in the pericarp of Punica granatum (pomegranate). Outside of the human body, granatin a has been detected, but not quantified in, fruits and pomegranates. 6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone is found in Punica granatum. This could make granatin a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09121200402D          

 56 63  0  0  0  0            999 V2000
   -2.9001    4.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    4.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    4.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    4.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    3.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -1.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    1.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    0.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -1.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    1.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -4.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -4.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -2.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -4.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -3.8191    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
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 52  2  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 53  2  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 55  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 55  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

 80 87  0  0  0  0  0  0  0  0999 V2000
   -0.5118    0.5917   -1.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -0.4276   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -1.3312   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -1.7626    0.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9668   -1.5541    1.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4548   -2.0711    3.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -0.0166    2.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1339    0.3164    2.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566    1.0038    2.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    1.2574    3.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788    1.5226    1.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5764    2.7846    1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3735    3.4104    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9269    4.6697    0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323    2.8219   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4491    3.4644   -1.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627    1.5905   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2458    0.9540    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.3448   -0.4528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5911   -0.3100   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8809   -0.1710   -2.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1446   -0.5481   -3.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -0.9871   -4.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -0.3684   -2.3583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4952   -0.8601   -2.8794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3568    1.0264   -2.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -1.0831   -1.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -2.3604   -1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9304   -1.1163   -0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    0.2405    2.8441 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0466    1.4546    2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2103    2.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    1.7139    1.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    2.7217    1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060    1.3291   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    2.3598   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5740    2.2236   -2.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    3.2724   -3.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    1.0465   -2.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603    0.8891   -4.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3891    0.0254   -1.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409   -1.1661   -2.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.1266   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -1.0547    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439   -1.9139    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -2.9579    1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9044   -3.1718    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5292   -4.2292    2.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6061   -2.2888    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0039   -2.4681    0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116   -1.2487    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   -0.4593   -0.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238   -2.0261    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155   -3.2315    1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.0633    1.2438 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1817   -0.8283    2.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -2.8464    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536   -1.9691    1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9441   -1.7045    3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095    0.4954    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4497    3.3451    2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5024    5.0881    0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999    2.9876   -2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   -0.9668    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    0.2415   -3.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4941   -1.0404   -3.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -3.0293   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6264   -1.7952   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    0.3120    3.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    1.8154    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462    2.2514    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    3.3216   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    4.1073   -2.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1735    1.6027   -4.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -1.2304   -3.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304   -3.6871    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112   -4.8581    2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -3.2466    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    0.3624   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -0.1638    0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  6
 24 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 20  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4 55  1  0
 55 56  1  0
 56 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 43  2  0
 43 41  1  0
 41 42  1  0
 41 39  2  0
 39 40  1  0
 39 37  1  0
 37 38  1  0
 37 36  2  0
 43 44  1  0
 44 51  2  0
 51 52  1  0
 51 49  1  0
 49 50  1  0
 49 47  2  0
 47 48  1  0
 47 46  1  0
 46 45  2  0
 45 53  1  0
 53 54  2  0
  4  5  1  0
 53 55  1  0
 30  7  1  0
 36 35  1  0
 45 44  1  0
 18 11  1  0
 27 19  1  0
 26 17  1  0
  6 59  1  0
  5 58  1  6
  7 60  1  6
 12 61  1  0
 14 62  1  0
 16 63  1  0
 19 64  1  1
 21 65  1  0
 25 66  1  0
 28 67  1  0
 29 68  1  0
  4 57  1  6
 55 80  1  6
 30 69  1  1
 31 70  1  0
 31 71  1  0
 42 75  1  0
 40 74  1  0
 38 73  1  0
 36 72  1  0
 52 79  1  0
 50 78  1  0
 48 77  1  0
 46 76  1  0
M  END


  Mrv0541 09121200402D          

 56 63  0  0  0  0            999 V2000
   -2.9001    4.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4184    3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438    4.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7210    4.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    2.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    4.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    4.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1732    3.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625   -0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -0.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -1.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5130    1.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7111    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    0.8958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7307   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -1.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494   -2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178    1.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    1.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -4.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234   -4.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178   -2.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5795   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -2.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -2.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552   -4.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982   -3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -3.8191    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
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 41  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 52  2  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 53  2  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 55  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 55  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2OC(=O)C3=CC(O)=C(O)C4=C3C3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OC1C1OC2COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O22/c35-10-1-6-15(23(43)20(10)40)16-7(2-11(36)21(41)24(16)44)30(46)52-5-13-26-25(45)29(28(53-13)19(6)39)55-32(48)9-4-14(38)34(51)33(49,50)18(9)17-8(31(47)54-26)3-12(37)22(42)27(17)56-34/h1-4,13,18,25-26,28-29,35-37,40-45,49-51H,5H2

> <INCHI_KEY>
BEAQEKRAXFQCBO-UHFFFAOYSA-N

> <FORMULA>
C34H24O22

> <MOLECULAR_WEIGHT>
784.5412

> <EXACT_MASS>
784.075922452

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
67.8441386588409

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4,6,8,10(15),11,13,23,25,27,33-decaene-3,16,22,32,35-pentone

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.12973378133333363

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.042206314139823

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.647659921032537

> <JCHEM_PKA_STRONGEST_BASIC>
-5.554710182617868

> <JCHEM_POLAR_SURFACE_AREA>
374.26000000000005

> <JCHEM_REFRACTIVITY>
173.5867

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4,6,8,10(15),11,13,23,25,27,33-decaene-3,16,22,32,35-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  O   UNK     0      -5.414   8.890   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.149   7.305   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.381   6.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.029   4.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.709   4.313   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.388   5.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.740   6.690   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.508   8.010   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.213   7.834   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.804   6.690   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.892   5.193   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.572   4.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.748   5.281   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.396   9.154   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.484   7.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.748   6.778   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.068   7.482   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.790   7.042   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.885  -0.352   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.477  -1.231   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.420  -0.175   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.012   0.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.131  -1.144   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.012  -2.376   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.558   2.376   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.061   2.729   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.005   1.672   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.740   0.264   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.244  -0.087   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.364  -1.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.804  -2.816   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.012  -4.048   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.332  -5.017   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.452   1.232   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.044   1.408   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.220   2.992   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.804   3.169   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.924  -8.890   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.044  -7.657   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.484  -6.337   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.220  -4.929   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.804  -5.017   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.948  -3.961   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.005  -2.640   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.589  -3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.293  -4.577   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.790  -4.753   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.269  -4.136   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.740  -5.369   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.061  -5.193   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.156  -9.154   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.540  -7.745   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.420  -6.514   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.917  -6.866   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.237  -5.985   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.206  -7.129   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   15                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11   13   36                                                  
CONECT   13   12   16                                                       
CONECT   14   15                                                            
CONECT   15   10   14   16                                                  
CONECT   16   13   15   17                                                  
CONECT   17   16                                                            
CONECT   18    3                                                            
CONECT   19   20                                                            
CONECT   20   19   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   35                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26    5   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   23   29   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   22   34   36                                                  
CONECT   36   12   35   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   32   40   42                                                  
CONECT   42   41   43   53                                                  
CONECT   43   42   44   49                                                  
CONECT   44   20   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49   43   48   50   55                                             
CONECT   50   49                                                            
CONECT   51   52                                                            
CONECT   52   39   51   53                                                  
CONECT   53   42   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   46   49   54   56                                             
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Value	Source
1,6-(S)-Hexahydroxydiphenoyl-2,4-(S)-dehydrohexahydroxydiphenoyl-b-D-glucopyranose	HMDB

Chemical Formula

C₃₄H₂₄O₂₂

Average Mass

784.5412 Da

Monoisotopic Mass

784.07592 Da

IUPAC Name

6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4,6,8,10(15),11,13,23,25,27,33-decaene-3,16,22,32,35-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1C2OC(=O)C3=CC(O)=C(O)C4=C3C3C(=CC(=O)C(O)(O4)C3(O)O)C(=O)OC1C1OC2COC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(O)C(O)=C(O)C=C2C1=O

InChI Identifier

InChI=1S/C34H24O22/c35-10-1-6-15(23(43)20(10)40)16-7(2-11(36)21(41)24(16)44)30(46)52-5-13-26-25(45)29(28(53-13)19(6)39)55-32(48)9-4-14(38)34(51)33(49,50)18(9)17-8(31(47)54-26)3-12(37)22(42)27(17)56-34/h1-4,13,18,25-26,28-29,35-37,40-45,49-51H,5H2

InChI Key

BEAQEKRAXFQCBO-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
Punica granatum	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

Not Available

Substituents

Not Available

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	1.48	ALOGPS
logP	0.13	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	5.65	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	374.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	173.59 m³·mol⁻¹	ChemAxon
Polarizability	67.84 Å³	ChemAxon
Number of Rings	8	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

HMDB0039271

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB018813

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Granatin A

METLIN ID

Not Available

PubChem Compound

131752596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone (NP0269722)

MOL for NP0269722 (6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone)

3D MOL for NP0269722 (6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone)

3D SDF for NP0269722 (6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone)

3D-SDF for NP0269722 (6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone)

PDB for NP0269722 (6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone)

3D PDB for NP0269722 (6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone)

SMILES for NP0269722 (6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone)

INCHI for NP0269722 (6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone)

Structure for NP0269722 (6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone)

3D Structure for NP0269722 (6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.1²,¹⁹.1²⁷,³¹.0⁴,⁹.0¹⁰,¹⁵.0²³,²⁸.0²⁹,³⁴]nonatriaconta-4(9),5,7,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone)