NP-MRD: Showing NP-Card for 8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone (NP0179249)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 17:24:22 UTC

Updated at

2022-09-03 17:24:22 UTC

NP-MRD ID

NP0179249

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone

Description

8,9,9,13,14,25,26,27,30,31,32,39-Dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]Tetraconta-5,11,13,15,23,25,27,29,31,33-decaene-4,7,17,22,35-pentone 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. 8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone is found in Punica granatum. Based on a literature review very few articles have been published on 8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]Tetraconta-5,11,13,15,23,25,27,29,31,33-decaene-4,7,17,22,35-pentone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032219242D          

 57 64  0  0  0  0            999 V2000
    8.1314    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4974    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1012    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9234    0.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4356    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917   -0.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660   -0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6271    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3851   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0462    0.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4820   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2399   -1.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8209   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0629   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090   -1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796   -2.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518   -3.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231   -4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4247   -3.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0812   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456   -2.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037   -2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8391   -3.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680   -2.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8365   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5291   -0.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0395   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061   -1.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0475   -1.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    1.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -0.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    0.3632    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  1  0  0  0  0
 12 14  2  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
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 31 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
  4 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

 81 88  0  0  0  0  0  0  0  0999 V2000
    2.5931   -1.8312   -3.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -1.3882   -1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -1.5108   -1.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -2.1839   -0.3262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7011   -2.2597   -0.5034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1693   -1.9897   -1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551   -1.4417   -1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   -1.6969   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3880   -2.6145   -2.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -1.2389   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6706   -2.3025    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702   -2.1354    1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720   -3.2197    2.6539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9790   -0.8906    2.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7963   -0.7487    3.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965    0.1714    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641    1.3784    1.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    0.0159    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184    1.3089   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892    2.0871   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    3.2462   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9177    3.6780   -2.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9292    4.8487   -2.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0285    2.8970   -1.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849    3.2701   -2.3922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    1.7345   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1432    1.0545   -0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    1.9580   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5892    3.0824    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    0.8444    0.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098   -0.0921   -0.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2649   -1.3566    0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    0.0790    0.2616 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0180    1.0807    1.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924    1.3741    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135    2.5136    2.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4944    0.7542    1.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.6579    3.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052    0.1867    3.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.1050    4.7844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314   -0.2023    2.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3205   -0.6876    2.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -0.1357    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3514    0.3488    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    0.3448   -0.6642 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8654   -0.8581   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -1.6475   -1.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686   -1.1664   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408   -1.6349   -2.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    0.0620   -1.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7351    0.6591   -1.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302   -0.5265    0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    0.9964   -1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.0891   -2.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417    2.2135   -0.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -1.2553    0.8916 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2284   -1.5116    1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -3.1506   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -3.2618   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997   -1.3512   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -2.9837   -2.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -3.3238    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3791   -4.1163    2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9954   -1.5275    3.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8525    1.4680    2.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597    3.9110   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459    5.2114   -3.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3359    4.1135   -2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3156    0.1891   -0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -0.1009   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459    0.1358   -0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    0.9668    3.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924    0.3998    5.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6039   -0.7380    3.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    1.1595   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -2.6862   -2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4103    0.4955   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    0.4216   -3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    2.8545   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -1.3203    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -2.2799    2.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
 57 56  1  0
 56  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  6
 50 52  1  0
 52 43  1  0
 43 44  1  0
 44 45  1  0
 45 53  1  0
 53 54  1  0
 53 55  1  0
 44 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 37 35  1  0
 35 36  2  0
 35 34  1  0
 34 33  1  0
 33 31  1  0
 31 32  1  0
 32  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 33 56  1  0
 30 31  1  0
  5  4  1  0
 18 10  1  0
 26 19  1  0
 45 46  1  0
 53 50  1  0
 41 43  2  0
 57 81  1  0
 56 80  1  1
  4 58  1  1
 47 76  1  0
 51 77  1  0
 45 75  1  1
 54 78  1  0
 55 79  1  0
 38 72  1  0
 40 73  1  0
 42 74  1  0
 33 71  1  6
 31 70  1  6
  5 59  1  1
  6 60  1  0
  6 61  1  0
 11 62  1  0
 13 63  1  0
 15 64  1  0
 17 65  1  0
 21 66  1  0
 23 67  1  0
 25 68  1  0
 27 69  1  0
M  END


  Mrv1652309032219242D          

 57 64  0  0  0  0            999 V2000
    8.1314    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7665    0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4974    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1012    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9234    0.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4356    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7917   -0.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9660   -0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6271    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3851   -0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0462    0.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4820   -1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2399   -1.4502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8209   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0629   -1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5090   -1.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7082   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796   -2.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518   -3.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231   -4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -3.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4247   -3.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0812   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456   -2.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9037   -2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8391   -3.2556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680   -2.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8365   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5291   -0.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0395   -0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061   -1.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052   -0.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576   -1.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2927   -0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -2.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4245   -1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0475   -1.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6059   -0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    0.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8955    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388    1.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5806    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3704   -0.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9318    0.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    0.3632    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  1  0  0  0  0
 12 14  2  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
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 31 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
  4 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179249

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2OC(=O)C3=CC(=O)C4(O)OC5=C(C3C4(O)O)C(=CC(O)=C5O)C(=O)OC1C1OC2COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O23/c35-10-1-6-15(22(42)19(10)39)16-7(2-11(36)20(40)23(16)43)30(47)56-32-27-24(44)25(13(53-32)5-52-28(6)45)54-31(48)9-4-14(38)34(51)33(49,50)18(9)17-8(29(46)55-27)3-12(37)21(41)26(17)57-34/h1-4,13,18,24-25,27,32,35-37,39-44,49-51H,5H2

> <INCHI_KEY>
DOSGOFPXAZRTGO-UHFFFAOYSA-N

> <FORMULA>
C34H24O23

> <MOLECULAR_WEIGHT>
800.543

> <EXACT_MASS>
800.070837033

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
69.06773562331165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1^{2,19}.1^{8,12}.0^{5,10}.0^{11,16}.0^{23,28}.0^{29,34}]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone

> <JCHEM_LOGP>
0.6166310433333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.523582603342924

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.660697807738923

> <JCHEM_PKA_STRONGEST_BASIC>
-5.554811253289432

> <JCHEM_POLAR_SURFACE_AREA>
383.49000000000007

> <JCHEM_REFRACTIVITY>
174.79160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1^{2,19}.1^{8,12}.0^{5,10}.0^{11,16}.0^{23,28}.0^{29,34}]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0      15.179   5.258   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.619   3.823   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.836   2.635   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.364   1.008   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.728   0.204   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.856   1.306   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.390   1.547   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.346   0.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      20.144  -0.642   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      22.337  -0.883   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.571   0.038   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.985  -0.570   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.220   0.352   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      25.166  -2.099   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.581  -2.707   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.932  -3.020   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      24.113  -4.550   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.517  -2.412   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.483  -3.607   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.989  -3.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.562  -5.457   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.630  -6.566   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.203  -8.046   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      22.125  -6.196   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      23.193  -7.305   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      22.552  -4.716   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      23.979  -5.295   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.487  -4.542   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.366  -6.077   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.114  -3.762   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.495  -2.278   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.788  -1.374   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.007  -1.616   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.265  -1.903   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.396  -1.472   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.307  -3.009   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.880  -0.609   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.371  -2.074   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.521  -3.095   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.222  -4.606   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.992  -2.583   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.155  -3.592   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.331  -0.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.177   0.275   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.612   2.010   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.872   3.772   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.703   3.385   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.689   3.075   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.192   3.409   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.150   1.462   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.690   1.494   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.758  -0.164   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.939   1.532   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      13.243   0.022   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      12.068   0.262   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.196  -0.034   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      13.830   0.678   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   46                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   56                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26                                                            
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31    5                                                       
CONECT   33   31   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    4   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₄O₂₃

Average Mass

800.5430 Da

Monoisotopic Mass

800.07084 Da

IUPAC Name

8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1^{2,19}.1^{8,12}.0^{5,10}.0^{11,16}.0^{23,28}.0^{29,34}]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1C2OC(=O)C3=CC(=O)C4(O)OC5=C(C3C4(O)O)C(=CC(O)=C5O)C(=O)OC1C1OC2COC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)O1

InChI Identifier

InChI=1S/C34H24O23/c35-10-1-6-15(22(42)19(10)39)16-7(2-11(36)20(40)23(16)43)30(47)56-32-27-24(44)25(13(53-32)5-52-28(6)45)54-31(48)9-4-14(38)34(51)33(49,50)18(9)17-8(29(46)55-27)3-12(37)21(41)26(17)57-34/h1-4,13,18,24-25,27,32,35-37,39-44,49-51H,5H2

InChI Key

DOSGOFPXAZRTGO-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

Substituents

Hydrolyzable tannin
Tetracarboxylic acid or derivatives
Macrolide
Gallic acid or derivatives
Dihydroxybenzoic acid
Chromane
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Benzenoid
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Carbonyl hydrate
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.62	ChemAxon
pKa (Strongest Acidic)	5.66	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	383.49 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	174.79 m³·mol⁻¹	ChemAxon
Polarizability	69.07 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

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

73989171

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone (NP0179249)

MOL for NP0179249 (8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone)

3D MOL for NP0179249 (8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone)

3D SDF for NP0179249 (8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone)

3D-SDF for NP0179249 (8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone)

PDB for NP0179249 (8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone)

3D PDB for NP0179249 (8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone)

SMILES for NP0179249 (8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone)

INCHI for NP0179249 (8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone)

Structure for NP0179249 (8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone)

3D Structure for NP0179249 (8,9,9,13,14,25,26,27,30,31,32,39-dodecahydroxy-3,18,21,36,38,40-hexaoxaoctacyclo[18.17.1.1²,¹⁹.1⁸,¹².0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0²⁹,³⁴]tetraconta-5,11,13,15,23(28),24,26,29,31,33-decaene-4,7,17,22,35-pentone)