NP-MRD: Showing NP-Card for 6,7,8,11,17,18,19,30,36,37,38,41,42,43-tetradecahydroxy-2,13,21,26,29,32,47-heptaoxanonacyclo[26.20.0.0⁴,⁹.0¹⁰,²⁴.0¹²,²².0¹⁵,²⁰.0³¹,⁴⁸.0³⁴,³⁹.0⁴⁰,⁴⁵]octatetraconta-4(9),5,7,10,12(22),15(20),16,18,23,34,36,38,40(45),41,43-pentadecaene-3,14,25,33,46-pentone (NP0241519)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 01:37:11 UTC

Updated at

2022-09-07 01:37:11 UTC

NP-MRD ID

NP0241519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,7,8,11,17,18,19,30,36,37,38,41,42,43-tetradecahydroxy-2,13,21,26,29,32,47-heptaoxanonacyclo[26.20.0.0⁴,⁹.0¹⁰,²⁴.0¹²,²².0¹⁵,²⁰.0³¹,⁴⁸.0³⁴,³⁹.0⁴⁰,⁴⁵]octatetraconta-4(9),5,7,10,12(22),15(20),16,18,23,34,36,38,40(45),41,43-pentadecaene-3,14,25,33,46-pentone

Description

6,7,8,11,17,18,19,30,36,37,38,41,42,43-Tetradecahydroxy-2,13,21,26,29,32,47-heptaoxanonacyclo[26.20.0.0⁴,⁹.0¹⁰,²⁴.0¹²,²².0¹⁵,²⁰.0³¹,⁴⁸.0³⁴,³⁹.0⁴⁰,⁴⁵]Octatetraconta-4,6,8,10,12(22),15,17,19,23,34,36,38,40,42,44-pentadecaene-3,14,25,33,46-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. 6,7,8,11,17,18,19,30,36,37,38,41,42,43-tetradecahydroxy-2,13,21,26,29,32,47-heptaoxanonacyclo[26.20.0.0⁴,⁹.0¹⁰,²⁴.0¹²,²².0¹⁵,²⁰.0³¹,⁴⁸.0³⁴,³⁹.0⁴⁰,⁴⁵]octatetraconta-4(9),5,7,10,12(22),15(20),16,18,23,34,36,38,40(45),41,43-pentadecaene-3,14,25,33,46-pentone is found in Stachyurus praecox. Based on a literature review very few articles have been published on 6,7,8,11,17,18,19,30,36,37,38,41,42,43-tetradecahydroxy-2,13,21,26,29,32,47-heptaoxanonacyclo[26.20.0.0⁴,⁹.0¹⁰,²⁴.0¹²,²².0¹⁵,²⁰.0³¹,⁴⁸.0³⁴,³⁹.0⁴⁰,⁴⁵]Octatetraconta-4,6,8,10,12(22),15,17,19,23,34,36,38,40,42,44-pentadecaene-3,14,25,33,46-pentone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203372D          

 67 75  0  0  0  0            999 V2000
   -1.8975   -0.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -1.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -3.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -1.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759    0.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -1.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -2.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -4.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -4.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -4.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -4.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -4.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -5.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669   -3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891   -3.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914   -2.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -3.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258   -4.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075   -2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8297   -2.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373   -2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8892   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448   -1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4785    0.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4189   -0.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -3.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -2.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -3.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -3.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -2.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -4.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -4.5007    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
 52 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 32 57  1  0  0  0  0
 23 57  1  0  0  0  0
  5 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
  2 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 59 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END

     RDKit          3D

 93101  0  0  0  0  0  0  0  0999 V2000
    8.0022   -3.3239    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3267   -2.4997    0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3345   -1.7615    0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -1.0135    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451   -0.9305   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.1314   -1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    0.5513   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4337    0.4484    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -0.3582    1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -0.5579    2.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    1.0930    2.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4426    0.9406    2.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.5871    3.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    2.3424    4.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    2.9385    5.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    2.4913    4.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880    3.2460    4.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    1.8644    2.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    2.0844    2.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.2127    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432   -0.6887    2.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    0.2772    0.6132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    1.3566    0.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6233    2.6553    0.7544 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7808    3.1338    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    2.2930   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    1.3635   -0.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    1.0841   -2.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    3.5664    0.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041    3.1524    0.9828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6453    3.0207    2.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    1.9265    0.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0598    1.0917    1.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    1.0263    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299    1.2414    2.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2515    0.7297   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0297    1.8232   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310    1.8246   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4769    2.9420   -2.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6875    0.7231   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412    0.6045   -3.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9162   -0.3750   -2.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8721   -1.5029   -2.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2118   -0.3963   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6597   -1.7266   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268   -2.0253    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -3.3800    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997   -4.3955    0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -5.7299    0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2563   -4.1000   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477   -5.1191   -0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5855   -2.7961   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8465   -2.5666   -1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.1556    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9015   -1.3744    1.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -0.2316   -0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    1.0865   -0.3433 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6731   -1.4961   -2.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9741   -1.9956   -2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7157   -2.4420   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -2.9004   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -2.9240   -2.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7852   -3.3953   -2.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7887   -2.4815   -3.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613   -2.4795   -4.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025   -2.0171   -3.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501   -1.5644   -4.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -0.0790   -2.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -0.2911    3.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    1.4922    4.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    3.4825    6.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590    3.3946    4.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    1.8141    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    1.5060   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    2.5930    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    4.1183   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540    3.5079    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988    4.0227    0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    3.8882    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0851    2.2333   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1413    2.7295    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9986    2.9624   -2.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9019    1.3472   -4.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3850   -1.5148   -3.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -3.6563    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7652   -5.9578    0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0540   -5.0399   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5648   -3.2073   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    1.3772   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496   -3.2505   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2183   -3.4371   -3.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1608   -2.7990   -5.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -1.5787   -5.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 30 29  1  0
 29 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 60  1  0
 60 59  2  0
 59 58  1  0
 59 66  1  0
 66 67  1  0
 66 64  2  0
 64 65  1  0
 64 62  1  0
 62 63  1  0
 62 61  2  0
  4  9  1  0
  9 10  1  0
  9  8  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 57  1  0
 57 56  1  0
 56 54  1  0
 54 55  2  0
 54 46  1  0
 46 45  2  0
 45 52  1  0
 52 53  1  0
 52 50  2  0
 50 51  1  0
 50 48  1  0
 48 49  1  0
 48 47  2  0
 45 44  1  0
 44 42  2  0
 42 43  1  0
 42 40  1  0
 40 41  1  0
 40 38  2  0
 38 39  1  0
 38 37  1  0
 37 36  2  0
 36 34  1  0
 34 35  2  0
 34 33  1  0
 33 32  1  0
 32 30  1  0
 23 24  1  0
 32 57  1  0
  8  7  1  0
 18 11  1  0
 47 46  1  0
 36 44  1  0
 58  5  1  0
 61 60  1  0
 31 79  1  0
 30 78  1  1
 24 75  1  1
 25 76  1  0
 25 77  1  0
  6 68  1  0
 67 93  1  0
 65 92  1  0
 63 91  1  0
 61 90  1  0
 10 69  1  0
 13 70  1  0
 15 71  1  0
 17 72  1  0
 19 73  1  0
 23 74  1  6
 57 89  1  6
 53 88  1  0
 51 87  1  0
 49 86  1  0
 47 85  1  0
 43 84  1  0
 41 83  1  0
 39 82  1  0
 37 81  1  0
 32 80  1  6
M  END


  Mrv1652309072203372D          

 67 75  0  0  0  0            999 V2000
   -1.8975   -0.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890   -1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659   -1.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081   -2.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1762   -3.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -1.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646    0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759    0.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4671   -1.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8891   -1.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -2.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0745   -3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -4.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0231   -4.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -4.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097   -3.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -4.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928   -4.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -4.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4852   -5.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669   -3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891   -3.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1916   -3.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914   -2.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3632   -2.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334   -3.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556   -3.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258   -4.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075   -2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8297   -2.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373   -2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8892   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448   -1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    0.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4785    0.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968   -0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4189   -0.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -3.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486   -2.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8967   -3.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -3.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186   -3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -2.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3252   -2.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285   -2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0864   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -4.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -4.5007    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 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
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 45 52  1  0  0  0  0
 52 53  1  0  0  0  0
 46 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 32 57  1  0  0  0  0
 23 57  1  0  0  0  0
  5 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
  2 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 59 66  1  0  0  0  0
 66 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC2COC(=O)C3=CC4=C(OC(=O)C5=C(O4)C(O)=C(O)C(O)=C5)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C41H26O26/c42-12-1-7-18(26(50)22(12)46)19-8(2-13(43)23(47)27(19)51)39(58)67-35-34(66-38(7)57)33-17(63-41(35)60)6-61-36(55)10-5-16-32(64-40(59)11-4-15(45)25(49)30(54)31(11)62-16)29(53)21(10)20-9(37(56)65-33)3-14(44)24(48)28(20)52/h1-5,17,33-35,41-54,60H,6H2

> <INCHI_KEY>
KHYSDSROTGYQTN-UHFFFAOYSA-N

> <FORMULA>
C41H26O26

> <MOLECULAR_WEIGHT>
934.633

> <EXACT_MASS>
934.071230957

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
83.13467717360261

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7,8,11,17,18,19,30,36,37,38,41,42,43-tetradecahydroxy-2,13,21,26,29,32,47-heptaoxanonacyclo[26.20.0.0^{4,9}.0^{10,24}.0^{12,22}.0^{15,20}.0^{31,48}.0^{34,39}.0^{40,45}]octatetraconta-4(9),5,7,10,12(22),15(20),16,18,23,34,36,38,40(45),41,43-pentadecaene-3,14,25,33,46-pentone

> <JCHEM_LOGP>
3.2887468666666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.610697774549143

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.173959310412863

> <JCHEM_PKA_STRONGEST_BASIC>
-4.587000112625565

> <JCHEM_POLAR_SURFACE_AREA>
433.1800000000001

> <JCHEM_REFRACTIVITY>
211.10520000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6,7,8,11,17,18,19,30,36,37,38,41,42,43-tetradecahydroxy-2,13,21,26,29,32,47-heptaoxanonacyclo[26.20.0.0^{4,9}.0^{10,24}.0^{12,22}.0^{15,20}.0^{31,48}.0^{34,39}.0^{40,45}]octatetraconta-4(9),5,7,10,12(22),15(20),16,18,23,34,36,38,40(45),41,43-pentadecaene-3,14,25,33,46-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      -3.542  -1.725   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.779  -3.062   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.243  -2.956   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.202  -4.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.440  -5.612   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.759  -6.579   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.196  -6.024   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.433  -4.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.235  -3.536   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.473  -2.014   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.456  -3.351   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.939  -2.936   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.321  -1.444   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.219  -0.367   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.601   1.125   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.736  -0.783   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.635   0.294   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.355  -2.275   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.872  -2.691   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.411  -3.388   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.260  -2.102   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.405  -4.564   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.606  -6.091   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.949  -7.484   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.643  -8.300   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.103  -8.281   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.818  -7.433   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.642  -8.427   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.827  -8.749   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.361  -8.621   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.239  -9.887   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.018  -7.229   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.553  -7.101   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.558  -5.747   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.371  -5.095   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.745  -5.581   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.622  -6.846   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.157  -6.719   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.035  -7.984   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.814  -5.326   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.349  -5.198   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.936  -4.060   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.593  -2.667   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.401  -4.188   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.524  -2.922   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.989  -3.050   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.111  -1.785   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.768  -0.392   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.890   0.874   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.303  -0.264   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.960   1.129   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.181  -1.530   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.715  -1.402   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.332  -4.443   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.210  -5.708   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.797  -4.570   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.140  -5.963   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.778  -6.375   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -3.208  -5.804   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.654  -4.330   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.153  -3.979   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.207  -5.102   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -7.707  -4.751   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -5.761  -6.576   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -6.815  -7.699   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -4.262  -6.927   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -3.816  -8.401   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   58                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    8   12   18                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18                                                            
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   57                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    7   28                                                  
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   57                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36   45                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45   53                                                  
CONECT   53   52                                                            
CONECT   54   46   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   32   23                                                  
CONECT   58    5   59                                                       
CONECT   59   58   60   66                                                  
CONECT   60   59    2   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   59   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₂₆O₂₆

Average Mass

934.6330 Da

Monoisotopic Mass

934.07123 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC1OC2COC(=O)C3=CC4=C(OC(=O)C5=C(O4)C(O)=C(O)C(O)=C5)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C(O)C=C3C(=O)OC12

InChI Identifier

InChI=1S/C41H26O26/c42-12-1-7-18(26(50)22(12)46)19-8(2-13(43)23(47)27(19)51)39(58)67-35-34(66-38(7)57)33-17(63-41(35)60)6-61-36(55)10-5-16-32(64-40(59)11-4-15(45)25(49)30(54)31(11)62-16)29(53)21(10)20-9(37(56)65-33)3-14(44)24(48)28(20)52/h1-5,17,33-35,41-54,60H,6H2

InChI Key

KHYSDSROTGYQTN-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
Stachyurus praecox	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
Pentacarboxylic acid or derivatives
Gallic acid or derivatives
Diaryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Dioxepine
Benzenoid
Oxane
Monosaccharide
Carboxylic acid ester
Hemiacetal
Lactone
Carboxylic acid derivative
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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

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

14779029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]