NP-MRD: Showing NP-Card for 3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate (NP0243223)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 03:43:49 UTC

Updated at

2022-09-07 03:43:49 UTC

NP-MRD ID

NP0243223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate

Description

3,4,5,11,13,21,22,23,26,27,38,39-Dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate 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. 3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate is found in Punica granatum. 3,4,5,11,13,21,22,23,26,27,38,39-Dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504432D          

 67 75  0  0  0  0            999 V2000
    6.8874    2.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    2.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499    1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    0.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8853   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6238   -0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5339   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834   -1.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -2.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083   -2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   -3.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350   -2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189   -1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994   -1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -0.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604   -1.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -3.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -4.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -4.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -5.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -3.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585   -4.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -4.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780   -4.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -3.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -2.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -1.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    0.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171    0.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    2.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    3.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    3.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    4.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    5.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    6.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 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
 18 37  1  0  0  0  0
 37 38  2  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 33 39  2  0  0  0  0
 28 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
  4 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 59 67  1  0  0  0  0
M  END

     RDKit          3D

 93101  0  0  0  0  0  0  0  0999 V2000
    4.6141   -1.5157    2.1515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -0.8451    1.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9093   -0.5669    0.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -0.9805    0.4564 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6521    0.2084    0.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4148    1.3583    0.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.3279   -0.5492 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4131    1.5464   -0.9432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    2.7892   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    2.9556   -2.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    4.1071   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    5.1710   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    6.4475   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765    7.5095   -0.7598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    6.6730    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013    7.9557    0.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    5.6303    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7064    5.8663    0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    4.3403   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    3.2115    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336    3.1554    1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    4.2444    2.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117    2.0849    2.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    2.0177    3.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    1.0094    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -0.0457    2.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -1.1041    1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -2.0892    2.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895   -1.2751    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2405   -2.3769   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344   -2.3358   -2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781   -3.3524   -2.8934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -1.1868   -2.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -1.0362   -4.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636   -0.0673   -1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    0.9806   -2.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    1.9977   -1.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    3.0043   -2.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    2.1393   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482    0.9995    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -0.1065   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643   -3.8581   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555   -4.4971    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -5.8530    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976   -6.5587    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694   -7.9175    0.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405   -5.9057   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311   -6.6701   -0.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3759   -4.5296   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4192   -3.8851   -1.2871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -3.7543    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -4.3788    1.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -2.7062    0.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -1.5887    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222   -0.9235   -0.6840 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9197   -1.9306   -1.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -1.8990   -0.6225 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0495   -1.8620   -1.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3215   -0.4515    0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    0.2571   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1490    0.6315   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487    1.3456   -1.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    0.2653    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3670    0.5969    0.7015 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5704   -0.4574    1.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4810   -0.8252    2.8701 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498   -0.7992    1.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -1.5438    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    0.1089    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    1.5932    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    0.0872   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    5.1020   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    8.4262   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049    8.0553    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830    5.2896    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    4.2676    3.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5722    2.7184    4.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445   -3.2318   -3.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360   -0.2102   -4.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -6.4061    1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071   -8.3861    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3170   -6.1961   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5468   -2.9070   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -0.8448    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733   -1.7405    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -0.8236   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -2.9599   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284   -2.4414   -2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1188    0.5410   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4938    1.6309   -1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7727    1.1093   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4629   -0.5674    2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8965   -1.3629    2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
 58 57  1  0
 57 56  1  0
 56 55  1  0
 55 54  1  0
 54 53  1  0
 53 51  1  0
 51 52  2  0
 51 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 42  2  0
 42 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 23 25  1  0
 25 40  2  0
 40 41  1  0
 41 29  2  0
 29 27  1  0
 27 28  2  0
 27 26  1  0
 20 19  1  0
 19 17  2  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 11  2  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 61 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 65 67  2  0
  4 57  1  0
 67 59  1  0
  7 55  1  0
 42 43  1  0
 29 30  1  0
 11 19  1  0
 41 35  1  0
 40 39  1  0
 26 25  1  0
 58 88  1  0
 57 87  1  1
 55 86  1  6
 54 84  1  0
 54 85  1  0
 44 80  1  0
 46 81  1  0
 48 82  1  0
 50 83  1  0
 32 78  1  0
 34 79  1  0
 22 76  1  0
 24 77  1  0
 18 75  1  0
 16 74  1  0
 14 73  1  0
 12 72  1  0
  7 71  1  6
  5 69  1  1
  6 70  1  0
  4 68  1  1
 60 89  1  0
 62 90  1  0
 64 91  1  0
 66 92  1  0
 67 93  1  0
M  END


  Mrv1533004171504432D          

 67 75  0  0  0  0            999 V2000
    6.8874    2.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    2.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499    1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8758    0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    0.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8853   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6238   -0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5339   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2834   -1.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1312   -2.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083   -2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   -3.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350   -2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6672   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189   -1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0994   -1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1941   -0.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424   -2.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799   -1.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9228   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604   -1.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -3.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194   -4.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -4.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -5.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960   -3.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585   -4.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8155   -4.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780   -4.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9102   -3.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477   -2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4906   -3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -2.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -3.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -2.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2176   -1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681   -1.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8909   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    0.0099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171    0.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    1.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    2.4753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397    3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3506    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    3.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    3.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    4.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    5.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    6.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 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
 18 37  1  0  0  0  0
 37 38  2  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 33 39  2  0  0  0  0
 28 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
  4 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 59 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C(C(O)=C(O)C6=C5C4=C3C(=O)O6)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

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

> <INCHI_KEY>
GXNAJCYGMNREKO-UHFFFAOYSA-N

> <FORMULA>
C41H26O26

> <MOLECULAR_WEIGHT>
934.633

> <EXACT_MASS>
934.071230957

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
81.82494613273282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaen-12-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.085153943

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.7980031702633505

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.118363256640279

> <JCHEM_PKA_STRONGEST_BASIC>
-4.81547093964877

> <JCHEM_POLAR_SURFACE_AREA>
444.18000000000006

> <JCHEM_REFRACTIVITY>
211.98149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaen-12-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0      12.856   5.187   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.345   3.734   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.347   2.565   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.835   1.112   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.349   0.829   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.658   0.018   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.586  -1.210   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.964  -0.524   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.007  -2.692   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.406  -2.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.663  -2.938   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.062  -2.294   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.521  -4.471   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.778  -5.361   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.122  -5.115   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.980  -6.648   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.865  -4.225   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.179  -5.604   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.355  -4.074   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.769  -3.462   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.119  -3.156   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.296  -1.626   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.706  -3.768   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.469  -2.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.056  -3.462   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.819  -2.544   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.879  -4.992   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.466  -5.604   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.289  -7.133   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.876  -7.745   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.526  -8.051   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.349  -9.581   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.939  -7.439   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.176  -8.357   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.589  -7.745   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.826  -8.663   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.766  -6.216   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.529  -5.298   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.116  -5.910   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.804  -4.225   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.547  -5.115   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.689  -6.648   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.148  -4.471   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.891  -5.361   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.006  -2.938   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.607  -2.294   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.263  -2.048   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.662  -2.692   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.084  -1.210   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.705  -0.524   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.012   0.018   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.321   0.829   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.319   1.999   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.805   1.716   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.831   3.451   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.829   4.621   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.341   6.073   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.854   6.356   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.339   7.243   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.825   6.960   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.823   8.129   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.309   7.846   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       7.335   9.582   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.333  10.751   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       8.849   9.865   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       9.360  11.317   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       9.851   8.695   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   52                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17   19   37                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   39                                                  
CONECT   28   27   29   40                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   18   38                                                  
CONECT   38   37   23   39                                                  
CONECT   39   38   27   33                                                  
CONECT   40   28   41   48                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   40   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51    4   53                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    2   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   67                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   59                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  150    0
END

View in JSmol

Synonyms

Value	Source
3,4,5,11,13,21,22,23,26,27,38,39-Dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0,.0,.0,.0,.0,.0,]nonatriaconta-1(31),2,4,6,19,21,23,25(34),26,28(33),32(37),38-dodecaen-12-yl 3,4,5-trihydroxybenzoic acid	Generator
3,4,5,11,13,21,22,23,26,27,38,39-Dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₁H₂₆O₂₆

Average Mass

934.6330 Da

Monoisotopic Mass

934.07123 Da

IUPAC Name

3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaen-12-yl 3,4,5-trihydroxybenzoate

Traditional Name

3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.0²,⁷.0¹⁰,¹⁵.0¹⁹,²⁴.0²⁵,³⁴.0²⁸,³³.0³²,³⁷]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaen-12-yl 3,4,5-trihydroxybenzoate

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(O)=C(O)C6=C5C4=C3C(=O)O6)C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

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

InChI Key

GXNAJCYGMNREKO-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
Ellagic_acid
7,8-dihydroxycoumarin
Macrolide
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Isocoumarin
Coumarin
Benzoate ester
1-benzopyran
2-benzopyran
Benzopyran
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Pyrogallol derivative
Benzenetriol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monosaccharide
Monocyclic benzene moiety
Oxane
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	2.83	ALOGPS
logP	3.09	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	5.12	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	444.18 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	211.98 m³·mol⁻¹	ChemAxon
Polarizability	81.82 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

75052135

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0243223 (3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0243223 (3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0243223 (3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0243223 (3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate)

PDB for NP0243223 (3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0243223 (3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0243223 (3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0243223 (3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate)

Structure for NP0243223 (3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0243223 (3,4,5,11,13,21,22,23,26,27,38,39-dodecahydroxy-8,18,30,35-tetraoxo-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-dodecaen-12-yl 3,4,5-trihydroxybenzoate)