NP-MRD: Showing NP-Card for 3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone (NP0182300)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 20:57:24 UTC

Updated at

2022-09-03 20:57:24 UTC

NP-MRD ID

NP0182300

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone

Description

3,4,5,11,12,13,21,22,23,26,27-Undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]Nonatriaconta-1(31),2,4,6,19,21,23,25(34),26,28(33),32(37),38-dodecaene-8,18,30,35-tetrone 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. 3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone is found in Terminalia chebula. Based on a literature review very few articles have been published on 3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]Nonatriaconta-1(31),2,4,6,19,21,23,25(34),26,28(33),32(37),38-dodecaene-8,18,30,35-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222572D          

 54 61  0  0  0  0            999 V2000
    1.0652   -0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614   -0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -1.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697   -3.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994   -2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565   -2.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -1.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -4.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -4.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -4.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -3.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -1.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -3.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    1.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    2.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    0.6353    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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  2  0  0  0  0
 28 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

 76 83  0  0  0  0  0  0  0  0999 V2000
   -3.9268   -1.1770   -0.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -0.0645   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0593   -0.1173    0.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -0.2946    1.2162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9662   -0.1340    2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7076    0.9984    2.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -1.3208    2.8010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1332   -1.3720    4.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -2.6059    2.4344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4143   -3.6394    3.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -2.2657    2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -1.6212    1.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8871   -1.7689    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -0.8803    1.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0574   -0.8525    1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -0.6149    3.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438   -1.0631    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4158   -1.5654    1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525   -1.7461    1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6800   -2.2539    2.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8322   -1.4251    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390   -1.5861   -0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757   -0.9286   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713   -0.5585   -2.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -0.7313   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -0.2258   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1532   -1.2547   -1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287   -2.2357   -2.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -1.3014   -2.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -2.3023   -3.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -0.3287   -2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -0.4331   -2.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476    0.3966   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348    0.1738   -3.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    1.4664   -1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    2.4139   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    3.4837   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271    3.6482   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    2.6665   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371    2.7619    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    1.8861    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    2.1165    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    0.7601   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    0.6798   -1.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523    1.6123   -1.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603    2.2718   -1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0635    1.0808   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333    0.9866   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2459    2.0305   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6256    1.9547   -1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    3.1950   -1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4085    4.2760   -2.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2927    3.2642   -1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    4.4043   -2.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256    0.4633    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -0.1597    3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    0.8826    3.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8430   -1.2083    2.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111   -2.1375    4.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -2.8596    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850   -4.4380    2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -2.2775    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -2.0612   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425   -2.8087    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -1.8173    3.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730   -2.4908    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8483   -1.9563   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -0.6767   -2.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   -2.6229   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925   -3.0168   -3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4035    4.2586   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    4.4770    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458    0.1159   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0340    1.1023   -0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4132    4.2055   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598    5.1666   -2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 45  2  0
 45 44  1  0
 44 43  2  0
 43 41  1  0
 41 42  2  0
 41 40  1  0
 36 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 47  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  4 12  1  0
 25 17  1  0
 43 26  1  0
 53 46  1  0
 44 31  1  0
 45 35  1  0
 40 39  1  0
 10 61  1  0
  9 60  1  6
 12 62  1  6
 13 63  1  0
 13 64  1  0
 18 65  1  0
 20 66  1  0
 22 67  1  0
 24 68  1  0
 28 69  1  0
 30 70  1  0
 37 71  1  0
 38 72  1  0
 48 73  1  0
 50 74  1  0
 52 75  1  0
 54 76  1  0
  4 55  1  6
  5 56  1  1
  6 57  1  0
  7 58  1  6
  8 59  1  0
M  END


  Mrv1652309032222572D          

 54 61  0  0  0  0            999 V2000
    1.0652   -0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8229   -0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5614   -0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4715   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -1.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5697   -3.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725   -2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994   -2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565   -2.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2799   -2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -1.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -2.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -1.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658   -2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140   -4.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765   -4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336   -4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -4.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -4.9248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -3.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853   -3.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -1.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421   -3.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -3.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    1.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5507    1.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    2.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656    0.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546    0.6353    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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 38  2  0  0  0  0
 28 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  2  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  4 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C(C=CC6=C5C4=C3C(=O)O6)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H22O20/c35-9-3-7-13(22(39)20(9)37)6-1-2-11-16-15(6)32(47)54-29-18(16)19(33(48)51-11)17(24(41)25(29)42)14-8(4-10(36)21(38)23(14)40)30(45)50-5-12-28(53-31(7)46)26(43)27(44)34(49)52-12/h1-4,12,26-28,34-44,49H,5H2

> <INCHI_KEY>
AJPZTPHLBVNXJA-UHFFFAOYSA-N

> <FORMULA>
C34H22O20

> <MOLECULAR_WEIGHT>
750.53

> <EXACT_MASS>
750.070443108

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
67.27344867720112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(31),2(7),3,5,19,21,23,25,27,32(37),33,38-dodecaene-8,18,30,35-tetrone

> <JCHEM_LOGP>
1.4576807026666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.599967492091852

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.404402168718919

> <JCHEM_PKA_STRONGEST_BASIC>
-4.815207135571158

> <JCHEM_POLAR_SURFACE_AREA>
336.96000000000004

> <JCHEM_REFRACTIVITY>
172.255

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0^{2,7}.0^{10,15}.0^{19,24}.0^{25,34}.0^{28,33}.0^{32,37}]nonatriaconta-1(31),2(7),3,5,19,21,23,25,27,32(37),33,38-dodecaene-8,18,30,35-tetrone

> <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       1.988  -1.054   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.367  -1.740   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.295  -0.511   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.604   0.299   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.118   0.582   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.632   0.299   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.941  -0.511   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.869  -1.740   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.248  -1.054   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.291  -3.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.690  -2.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.947  -3.468   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.346  -2.824   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.805  -5.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.062  -5.891   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.406  -5.645   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.264  -7.178   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.149  -4.755   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.462  -6.133   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.639  -4.604   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.052  -3.992   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.402  -3.686   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.579  -2.156   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.989  -4.298   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.753  -3.380   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.339  -3.992   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.103  -3.074   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.163  -5.521   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.750  -6.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.573  -7.663   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.809  -8.581   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.223  -7.969   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.459  -8.887   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.872  -8.275   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.109  -9.193   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.049  -6.745   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.812  -5.827   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.399  -6.439   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.088  -4.755   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.946  -3.221   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.547  -2.578   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.290  -3.468   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.109  -2.824   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.432  -5.001   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.825  -5.891   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.831  -5.645   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.973  -7.178   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       7.630   2.035   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.628   3.204   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.140   4.657   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.114   2.921   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.112   4.091   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.602   1.469   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.089   1.186   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6   48                                                  
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   36                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   19   37                                                  
CONECT   37   36   24   38                                                  
CONECT   38   37   32   28                                                  
CONECT   39   29   40   46                                                  
CONECT   40   39    2   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   39   47                                                  
CONECT   47   46                                                            
CONECT   48    5   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    4   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₂O₂₀

Average Mass

750.5300 Da

Monoisotopic Mass

750.07044 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C(C=CC6=C5C4=C3C(=O)O6)C3=C(C=C(O)C(O)=C3O)C(=O)OC2C(O)C1O

InChI Identifier

InChI=1S/C34H22O20/c35-9-3-7-13(22(39)20(9)37)6-1-2-11-16-15(6)32(47)54-29-18(16)19(33(48)51-11)17(24(41)25(29)42)14-8(4-10(36)21(38)23(14)40)30(45)50-5-12-28(53-31(7)46)26(43)27(44)34(49)52-12/h1-4,12,26-28,34-44,49H,5H2

InChI Key

AJPZTPHLBVNXJA-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
Terminalia chebula	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
7,8-dihydroxycoumarin
Gallic acid or derivatives
Coumarin
Isocoumarin
Benzopyran
2-benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Benzenoid
Pyran
Heteroaromatic compound
Lactone
Hemiacetal
1,2-diol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
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

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

163027722

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone (NP0182300)

MOL for NP0182300 (3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

3D MOL for NP0182300 (3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

3D SDF for NP0182300 (3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

3D-SDF for NP0182300 (3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

PDB for NP0182300 (3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

3D PDB for NP0182300 (3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

SMILES for NP0182300 (3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

INCHI for NP0182300 (3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

Structure for NP0182300 (3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)

3D Structure for NP0182300 (3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(39),2(7),3,5,19,21,23,25,27,31,33,37-dodecaene-8,18,30,35-tetrone)