NP-MRD: Showing NP-Card for Camelliatannin C (NP0056456)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 02:14:08 UTC

Updated at

2022-04-28 02:14:08 UTC

NP-MRD ID

NP0056456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Camelliatannin C

Description

(10R,11R)-10-[(10R,11S)-11-[(R)-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]Octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Camelliatannin C is found in Camellia japonica . Based on a literature review very few articles have been published on (10R,11R)-10-[(10R,11S)-11-[(R)-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0²,⁷]Octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0²,⁷]Nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204142D          

 77 85  0  0  1  0            999 V2000
   -1.3924    2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    2.1242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1069    1.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8214    0.8867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5359    1.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5163    2.2018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2865    2.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5509    2.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182    3.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    4.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    5.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1880    4.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1521    3.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056    2.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912    2.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7521    1.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    0.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    2.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    0.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    0.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -0.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    0.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -2.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -3.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359   -2.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    2.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    3.3617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4654    2.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7510    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    2.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    5.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    5.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 32  1  6  0  0  0
  4 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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  3 50  1  0  0  0  0
 45 51  1  0  0  0  0
 44 52  1  0  0  0  0
 43 53  1  0  0  0  0
 40 54  1  0  0  0  0
 39 55  1  0  0  0  0
 38 56  1  0  0  0  0
  2 57  1  6  0  0  0
  1 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
  1 62  1  0  0  0  0
 62 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 59 67  1  0  0  0  0
 66 68  1  6  0  0  0
 65 69  1  6  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 69 74  1  0  0  0  0
 73 75  1  0  0  0  0
 72 76  1  0  0  0  0
 58 77  1  0  0  0  0
M  END

     RDKit          3D

115123  0  0  0  0  0  0  0  0999 V2000
   -6.1717    2.4911    2.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3596    1.4923    2.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2708    0.5419    3.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2018    0.3049    4.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    0.2850    3.5430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9330    0.5269    4.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6482   -1.0714    2.9588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6163   -1.2837    1.8988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3809   -2.6949    1.9516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5330   -3.6305    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -4.5900    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -3.5931   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600   -3.3472   -1.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -3.1390   -2.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -2.9002   -3.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185   -3.1661   -2.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -2.9591   -4.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -3.4094   -1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -3.4143   -2.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398   -3.6342   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -4.0499    0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8533   -3.5806    1.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -4.1133    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -5.0739    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846   -5.5627    2.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373   -5.5264    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564   -6.5127   -0.0221 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -5.0517   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683   -5.5660   -1.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -2.6012    2.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -3.0674    3.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447   -1.4081    2.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255   -0.5013    2.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1797    0.3269    0.7703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2813   -0.5200   -0.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    1.1206    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9198    1.4181    1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    0.9541    2.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    2.1739    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572    2.6467    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    2.3561   -0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    1.6001   -0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    1.3375   -1.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    2.8046   -2.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    3.6279   -2.3720 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6084    4.9800   -2.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    3.4269   -1.3119 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0614    4.5154   -1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    5.7964   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    6.7830   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868    6.5683   -1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251    7.5789   -1.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2599    5.2811   -2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    5.0885   -2.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    4.3176   -1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    3.4169   -0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728   -1.7111    2.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -1.8783    2.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213   -2.3648    3.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397   -1.6928    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   -2.7489    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2581   -2.8216   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1103   -3.8927   -0.8714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195   -1.7627   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8599   -1.8156   -2.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2848   -0.7134   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163    0.2888   -2.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -0.6580   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687    0.5489    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    1.5087    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285    2.6396    0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531    2.8498   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    3.9841   -0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687    1.9022   -1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270    2.0144   -2.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709    0.7829   -1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -0.1935   -2.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982   -0.6991    4.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1610    1.0072    5.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    1.1195    2.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3197    0.0756    5.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1999   -1.6719    3.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -1.0804    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -3.3567   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -2.8822   -3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -2.7880   -4.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -3.2519   -3.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095   -3.7893    3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -5.2301    3.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -6.8360    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -6.2674   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678    0.1325    2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    1.0221    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -0.7600   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    1.1357    3.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7484    2.4005    2.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.6653   -2.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    3.3501   -2.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    1.8712   -2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4549    3.4681   -3.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    5.4251   -3.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.4698   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    5.9818   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5448    7.7800   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8386    7.4658   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8530    4.2292   -2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671    3.3343   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636   -3.6054    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6533   -3.9302   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8445   -1.1205   -3.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636    0.3974   -3.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106    3.4518    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698    4.6619    0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306    2.8086   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027   -0.0437   -2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 30  1  0
 30 31  2  0
 30 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 21  2  0
 21 20  1  0
 20 18  2  0
 18 19  1  0
 18 16  1  0
 16 17  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 12  2  0
 12 10  1  0
 10 11  2  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 68  2  0
 68 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
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 74 76  2  0
 76 77  1  0
 70  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
 34 36  1  0
 36 42  2  0
 42 43  1  0
 42 41  1  0
 41 40  2  0
 40 56  1  0
 56 47  1  0
 47 45  1  0
 45 46  1  0
 45 44  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 40 39  1  0
 39 37  2  0
 37 38  1  0
  8 33  1  0
  5  7  1  0
 37 36  1  0
 21 22  1  0
 12 20  1  0
 61 60  1  0
 76 69  1  0
 44 41  1  0
 55 48  1  0
 35 94  1  0
 34 93  1  6
 33 92  1  1
 23 88  1  0
 25 89  1  0
 27 90  1  0
 29 91  1  0
 19 87  1  0
 17 86  1  0
 15 85  1  0
 13 84  1  0
  8 83  1  6
  7 82  1  1
 67111  1  0
 65110  1  0
 63109  1  0
 61108  1  0
 71112  1  0
 73113  1  0
 75114  1  0
 77115  1  0
  4 78  1  0
  4 79  1  0
  5 80  1  6
  6 81  1  0
 43 97  1  0
 47102  1  6
 45100  1  6
 46101  1  0
 44 98  1  0
 44 99  1  0
 49103  1  0
 50104  1  0
 52105  1  0
 54106  1  0
 55107  1  0
 39 96  1  0
 38 95  1  0
M  END


  Mrv1652304282204142D          

 77 85  0  0  1  0            999 V2000
   -1.3924    2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    2.1242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1069    1.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8214    0.8867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5359    1.2992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5163    2.2018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2865    2.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5509    2.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0182    3.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235    3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4468    3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4647    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0361    4.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7773    5.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1880    4.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1521    3.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7056    2.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    1.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6746    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5304    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2912    2.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7521    1.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    0.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925    2.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    0.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    0.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945   -0.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214   -2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -2.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -1.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -0.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    0.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    0.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654   -1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -2.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -3.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359   -2.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    2.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    3.3617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4654    2.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7510    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    2.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    5.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    4.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    3.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    5.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  5 32  1  6  0  0  0
  4 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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  3 50  1  0  0  0  0
 45 51  1  0  0  0  0
 44 52  1  0  0  0  0
 43 53  1  0  0  0  0
 40 54  1  0  0  0  0
 39 55  1  0  0  0  0
 38 56  1  0  0  0  0
  2 57  1  6  0  0  0
  1 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
  1 62  1  0  0  0  0
 62 63  1  0  0  0  0
 60 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 59 67  1  0  0  0  0
 66 68  1  6  0  0  0
 65 69  1  6  0  0  0
 69 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 69 74  1  0  0  0  0
 73 75  1  0  0  0  0
 72 76  1  0  0  0  0
 58 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]([C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)O[C@H]1[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1O)C1=C(O)C2=C(O[C@@H]([C@H](O)C2)C2=CC=C(O)C(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H38O28/c50-17-2-1-11(3-18(17)51)42-24(57)4-12-26(74-42)9-19(52)31(32(12)59)41(68)44-45(77-49(72)16-8-23(56)36(63)40(67)30(16)29-15(48(71)76-44)7-22(55)35(62)39(29)66)43-25(58)10-73-46(69)13-5-20(53)33(60)37(64)27(13)28-14(47(70)75-43)6-21(54)34(61)38(28)65/h1-3,5-9,24-25,41-45,50-68H,4,10H2/t24-,25-,41-,42-,43-,44+,45+/m1/s1

> <INCHI_KEY>
CAHWVGJOCMGFBC-XGTUNEEESA-N

> <FORMULA>
C49H38O28

> <MOLECULAR_WEIGHT>
1074.815

> <EXACT_MASS>
1074.154960584

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
94.7732415111396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10R,11R)-10-[(10R,11S)-11-[(R)-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaene-8,14-dione

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.7624571646666665

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.689584229983176

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.251149934765562

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1733818541725585

> <JCHEM_POLAR_SURFACE_AREA>
498.8000000000002

> <JCHEM_REFRACTIVITY>
251.84330000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R,11R)-10-[(10R,11S)-11-[(R)-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl](hydroxy)methyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.0^{2,7}]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.0^{2,7}]nonadeca-1(15),2(7),3,5,16,18-hexaene-8,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.599   4.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.933   3.965   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.933   2.425   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.267   1.655   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.600   2.425   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.564   4.110   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.001   4.662   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.558   5.276   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.357   6.593   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.856   6.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.495   4.839   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -9.367   6.986   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.684   6.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.034   6.928   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.067   8.468   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.751   9.267   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.401   8.526   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -10.784  10.806   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -13.418   9.209   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -13.351   6.129   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.651   4.648   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.852   3.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.593   1.981   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.132   1.948   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.931   3.264   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.190   4.614   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -13.610   5.210   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -14.471   3.231   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0     -12.873   0.597   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -9.300   3.907   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.133   5.438   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -7.917   1.626   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.267   0.115   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.116  -0.028   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.416  -0.512   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.933  -2.195   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.267  -2.965   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.267  -4.505   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.933  -5.275   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.599  -4.505   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.599  -2.965   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.266  -2.195   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.068  -2.965   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.402  -2.195   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.402  -0.655   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.068   0.115   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.266  -0.655   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.599   0.115   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.933  -0.655   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -2.599   1.655   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.735   0.115   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.735  -2.965   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.068  -4.505   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.266  -5.275   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -3.933  -6.815   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.600  -5.275   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.267   4.735   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.266   3.965   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.068   4.735   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.068   6.275   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.266   7.045   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.599   6.275   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.933   7.045   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       1.402   7.045   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.735   6.275   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.735   4.735   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.402   3.965   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       4.069   3.965   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       4.069   7.045   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.069   8.585   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.403   9.355   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.737   8.585   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.737   7.045   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.403   6.275   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       8.070   6.275   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       8.070   9.355   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -1.266   2.425   0.000  0.00  0.00           O+0
CONECT    1    2   58   62                                                  
CONECT    2    1    3   57                                                  
CONECT    3    2    4   50                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20   14                                                            
CONECT   21   13   22   26                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   22   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    5                                                       
CONECT   33    4   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   56                                                  
CONECT   39   38   40   55                                                  
CONECT   40   39   41   54                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   53                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   42   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    3                                                       
CONECT   51   45                                                            
CONECT   52   44                                                            
CONECT   53   43                                                            
CONECT   54   40                                                            
CONECT   55   39                                                            
CONECT   56   38                                                            
CONECT   57    2                                                            
CONECT   58    1   59   77                                                  
CONECT   59   58   60   67                                                  
CONECT   60   59   61   64                                                  
CONECT   61   60   62                                                       
CONECT   62   61    1   63                                                  
CONECT   63   62                                                            
CONECT   64   60   65                                                       
CONECT   65   64   66   69                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66   59                                                       
CONECT   68   66                                                            
CONECT   69   65   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   76                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73   69                                                       
CONECT   75   73                                                            
CONECT   76   72                                                            
CONECT   77   58                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₃₈O₂₈

Average Mass

1074.8150 Da

Monoisotopic Mass

1074.15496 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

O[C@@H]([C@@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)O[C@H]1[C@@H]1OC(=O)C2=C(C(O)=C(O)C(O)=C2)C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1O)C1=C(O)C2=C(O[C@@H]([C@H](O)C2)C2=CC=C(O)C(O)=C2)C=C1O

InChI Identifier

InChI=1S/C49H38O28/c50-17-2-1-11(3-18(17)51)42-24(57)4-12-26(74-42)9-19(52)31(32(12)59)41(68)44-45(77-49(72)16-8-23(56)36(63)40(67)30(16)29-15(48(71)76-44)7-22(55)35(62)39(29)66)43-25(58)10-73-46(69)13-5-20(53)33(60)37(64)27(13)28-14(47(70)75-43)6-21(54)34(61)38(28)65/h1-3,5-9,24-25,41-45,50-68H,4,10H2/t24-,25-,41-,42-,43-,44+,45+/m1/s1

InChI Key

CAHWVGJOCMGFBC-XGTUNEEESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Camellia japonica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Catechin
Hydroxyflavonoid
Flavan-3-ol
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Flavan
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
1-benzopyran
Benzopyran
Chromane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Alcohol
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	2.9	ALOGPS
logP	2.76	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.25	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	498.8 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	251.84 m³·mol⁻¹	ChemAxon
Polarizability	94.77 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

162934649

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Camelliatannin C (NP0056456)

MOL for NP0056456 (Camelliatannin C)

3D MOL for NP0056456 (Camelliatannin C)

3D SDF for NP0056456 (Camelliatannin C)

3D-SDF for NP0056456 (Camelliatannin C)

PDB for NP0056456 (Camelliatannin C)

3D PDB for NP0056456 (Camelliatannin C)

SMILES for NP0056456 (Camelliatannin C)

INCHI for NP0056456 (Camelliatannin C)

Structure for NP0056456 (Camelliatannin C)

3D Structure for NP0056456 (Camelliatannin C)