NP-MRD: Showing NP-Card for 3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid (NP0040799)

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Record Information

Version

2.0

Created at

2021-06-20 22:52:08 UTC

Updated at

2021-06-30 00:14:55 UTC

NP-MRD ID

NP0040799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid

Provided By

JEOL Database JEOL Logo

Description

3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid is found in Castanopsis fissa. 3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid was first documented in 2011 (Huang, Y.-L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100523D          

 79 83  0  0  0  0            999 V2000
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   -0.6164   -2.1076   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1525    0.1381   -4.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5397    1.6232   -4.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4339    2.3331   -3.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    3.6912   -3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    4.4166   -4.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    4.1602   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    5.0533   -3.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    5.7563   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    6.6612   -4.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    5.7581   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    6.7822   -1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151    4.6035   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2628    5.4436    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    3.4111    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    3.3061    1.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2341    3.6082   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3110    1.5105    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.7096    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    2.9554   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.9123   -7.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    2.8584   -3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.2335   -3.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    2.1725   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    0.8959   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1826    0.1902    2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8611   -3.5969   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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 11 12  2  0  0  0  0
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 25 24  1  0  0  0  0
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 42 44  2  0  0  0  0
 40 41  1  0  0  0  0
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M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    0.0527   -1.4046   -1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -2.1076   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5397    1.6232   -4.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1952    4.1602   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3181   -0.7597    5.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -1.3577    6.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -0.9641    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -3.9174   -3.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -7.4240   -3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -7.9095   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -5.5859    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -3.5969   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 30 32  1  0
 32  4  1  0
  4  5  1  0
  5  6  1  0
 32 33  1  0
 30 31  1  0
 44 36  1  0
 49 50  1  0
 47 46  2  0
 47 48  1  0
 34 35  2  0
 51 52  1  0
 46 45  1  0
  7  8  1  0
  8  9  2  0
 45 53  2  0
  8 10  1  0
 53 51  1  0
 10 11  1  0
 34 33  1  0
 11 12  2  0
 45  2  1  0
 10 25  2  0
 36 37  2  0
 12 14  1  0
 25 24  1  0
 14 16  1  0
 16 24  2  0
  2  1  2  0
 38 39  1  0
  2  3  1  0
 42 44  2  0
 40 41  1  0
 37 38  1  0
 16 17  1  0
 24 23  1  0
 23 21  2  0
 21 19  1  0
 19 17  2  0
 42 43  1  0
 17 18  1  0
 38 40  2  0
 21 22  1  0
 40 42  1  0
 19 20  1  0
 51 49  2  0
 14 15  2  0
 36 34  1  0
 12 13  1  0
 49 47  1  0
 26 27  2  0
  6 29  1  0
 26 28  1  0
  6  7  1  1
  6 26  1  0
  4  3  1  0
 44 74  1  0
 37 70  1  0
 39 71  1  0
 41 72  1  0
 43 73  1  0
 46 75  1  0
 53 79  1  0
 32 69  1  1
  5 55  1  0
  5 56  1  0
 30 67  1  1
 31 68  1  0
 29 65  1  0
 29 66  1  0
  4 54  1  1
 50 77  1  0
 48 76  1  0
 52 78  1  0
 11 57  1  0
 25 63  1  0
 23 62  1  0
 18 59  1  0
 22 61  1  0
 20 60  1  0
 13 58  1  0
 28 64  1  0
M  END


  Mrv1652306212100523D          

 79 83  0  0  0  0            999 V2000
    0.0527   -1.4046   -1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -2.1076   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.6793   -2.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -0.2595   -2.7144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1525    0.1381   -4.1602 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5397    1.6232   -4.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4339    2.3331   -3.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    3.6912   -3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    4.4166   -4.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    4.1602   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    5.0533   -3.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    5.7563   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    6.6612   -4.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    5.7581   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    6.7822   -1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151    4.6035   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    4.4995    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    5.4436    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    3.4111    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    3.3061    1.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    2.4165    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.3481    1.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    2.5062    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    3.6082   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    3.6003   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894    1.9683   -5.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    2.4468   -6.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793    1.6174   -6.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.8176   -3.4376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6586    1.4241   -1.9676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9652    1.5095   -1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    0.0247   -1.7631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4746   -0.0569   -0.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.3165    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5294   -0.3926    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -0.4746    1.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -0.2889    1.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -0.4382    3.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -0.2559    3.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -0.7871    4.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -0.9448    5.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254   -0.9741    4.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -1.3120    5.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -0.8171    3.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -3.5877   -1.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -4.3655   -2.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057   -5.7448   -2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -6.5011   -3.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -6.3539   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -7.7152   -1.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -5.5882   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -6.2420   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -4.2048   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    0.2848   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -0.5053   -4.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -0.0616   -4.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    5.2840   -4.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    7.2326   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    6.2326   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    4.1096    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.5105    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.7096    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    2.9554   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.9123   -7.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    2.8584   -3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.2335   -3.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    2.1725   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    0.8959   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.7629   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -0.0442    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    0.1902    2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181   -0.7597    5.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -1.3577    6.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -0.9641    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -3.9174   -3.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -7.4240   -3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -7.9095   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -5.5859    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -3.5969   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 32 33  1  0  0  0  0
 30 31  1  0  0  0  0
 44 36  1  0  0  0  0
 49 50  1  0  0  0  0
 47 46  2  0  0  0  0
 47 48  1  0  0  0  0
 34 35  2  0  0  0  0
 51 52  1  0  0  0  0
 46 45  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 45 53  2  0  0  0  0
  8 10  1  0  0  0  0
 53 51  1  0  0  0  0
 10 11  1  0  0  0  0
 34 33  1  0  0  0  0
 11 12  2  0  0  0  0
 45  2  1  0  0  0  0
 10 25  2  0  0  0  0
 36 37  2  0  0  0  0
 12 14  1  0  0  0  0
 25 24  1  0  0  0  0
 14 16  1  0  0  0  0
 16 24  2  0  0  0  0
  2  1  2  0  0  0  0
 38 39  1  0  0  0  0
  2  3  1  0  0  0  0
 42 44  2  0  0  0  0
 40 41  1  0  0  0  0
 37 38  1  0  0  0  0
 16 17  1  0  0  0  0
 24 23  1  0  0  0  0
 23 21  2  0  0  0  0
 21 19  1  0  0  0  0
 19 17  2  0  0  0  0
 42 43  1  0  0  0  0
 17 18  1  0  0  0  0
 38 40  2  0  0  0  0
 21 22  1  0  0  0  0
 40 42  1  0  0  0  0
 19 20  1  0  0  0  0
 51 49  2  0  0  0  0
 14 15  2  0  0  0  0
 36 34  1  0  0  0  0
 12 13  1  0  0  0  0
 49 47  1  0  0  0  0
 26 27  2  0  0  0  0
  6 29  1  0  0  0  0
 26 28  1  0  0  0  0
  6  7  1  1  0  0  0
  6 26  1  0  0  0  0
  4  3  1  0  0  0  0
 44 74  1  0  0  0  0
 37 70  1  0  0  0  0
 39 71  1  0  0  0  0
 41 72  1  0  0  0  0
 43 73  1  0  0  0  0
 46 75  1  0  0  0  0
 53 79  1  0  0  0  0
 32 69  1  1  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
 30 67  1  1  0  0  0
 31 68  1  0  0  0  0
 29 65  1  0  0  0  0
 29 66  1  0  0  0  0
  4 54  1  1  0  0  0
 50 77  1  0  0  0  0
 48 76  1  0  0  0  0
 52 78  1  0  0  0  0
 11 57  1  0  0  0  0
 25 63  1  0  0  0  0
 23 62  1  0  0  0  0
 18 59  1  0  0  0  0
 22 61  1  0  0  0  0
 20 60  1  0  0  0  0
 13 58  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1(OC(=O)C2=C([H])C3=C(C(O[H])=C(O[H])C(O[H])=C3[H])C(=O)C(O[H])=C2[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])[C@@]([H])(OC(=O)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H26O20/c34-14-4-12(5-15(35)23(14)41)29(46)51-21-9-33(32(49)50,8-20(40)28(21)52-30(47)13-6-16(36)24(42)17(37)7-13)53-31(48)11-1-10-2-19(39)26(44)27(45)22(10)25(43)18(38)3-11/h1-7,20-21,28,34-37,39-42,44-45H,8-9H2,(H,38,43)(H,49,50)/t20-,21+,28+,33-/m1/s1

> <INCHI_KEY>
SCHZRQVNAOJVKY-DROCFRLLSA-N

> <FORMULA>
C33H26O20

> <MOLECULAR_WEIGHT>
742.551

> <EXACT_MASS>
742.101743237

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
68.80248301272292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S,5S)-3-hydroxy-1-{2,3,4,6-tetrahydroxy-5-oxo-5H-benzo[7]annulene-8-carbonyloxy}-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.7435511166666666

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.719330363299177

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.495584665607301

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7444038770098613

> <JCHEM_POLAR_SURFACE_AREA>
355.8

> <JCHEM_REFRACTIVITY>
172.7893

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,5S)-3-hydroxy-1-{1,2,3,8-tetrahydroxy-9-oxobenzo[7]annulene-6-carbonyloxy}-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
    0.0527   -1.4046   -1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -2.1076   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.6793   -2.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -0.2595   -2.7144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1525    0.1381   -4.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    1.6232   -4.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4339    2.3331   -3.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    3.6912   -3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    4.4166   -4.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    4.1602   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    5.0533   -3.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    5.7563   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    6.6612   -4.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    5.7581   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    6.7822   -1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151    4.6035   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    4.4995    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    5.4436    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    3.4111    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    3.3061    1.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985    2.4165    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    1.3481    1.8205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421    2.5062    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    3.6082   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    3.6003   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6894    1.9683   -5.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    2.4468   -6.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793    1.6174   -6.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244    1.8176   -3.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0057   -5.7448   -2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -6.5011   -3.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -6.3539   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542   -7.7152   -1.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826   -5.5882   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -6.2420   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -4.2048   -0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    0.2848   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -0.5053   -4.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   -0.0616   -4.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    5.2840   -4.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7567    7.2326   -3.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    6.2326   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    4.1096    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6039    1.7096    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    2.9554   -1.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260    1.9123   -7.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1675    2.8584   -3.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.2335   -3.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502    2.1725   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282    0.8959   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -0.7629   -1.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -0.0442    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826    0.1902    2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181   -0.7597    5.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6645   -1.3577    6.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3688   -0.9641    2.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -3.9174   -3.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -7.4240   -3.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -7.9095   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608   -5.5859    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -3.5969   -0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  1  0
 30 32  1  0
 32  4  1  0
  4  5  1  0
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  2  1  2  0
 38 39  1  0
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  4 54  1  1
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 28 64  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0       0.053  -1.405  -1.105  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.616  -2.108  -1.847  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.570  -1.679  -2.710  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.854  -0.260  -2.714  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.152   0.138  -4.160  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.540   1.623  -4.250  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.434   2.333  -3.650  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.424   3.691  -3.659  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.267   4.417  -4.157  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.195   4.160  -2.929  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.536   5.053  -3.609  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.595   5.756  -3.196  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.178   6.661  -4.078  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.166   5.758  -1.771  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.763   6.782  -1.468  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.215   4.604  -0.777  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.272   4.500   0.143  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.263   5.444   0.260  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.359   3.411   1.006  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.391   3.306   1.897  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.398   2.417   0.974  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.480   1.348   1.821  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.342   2.506   0.083  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.234   3.608  -0.790  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.019   3.600  -1.722  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.689   1.968  -5.740  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.823   2.447  -6.456  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.879   1.617  -6.265  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.824   1.818  -3.438  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.659   1.424  -1.968  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.965   1.510  -1.387  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.034   0.025  -1.763  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.475  -0.057  -0.419  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.316  -0.317   0.605  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.529  -0.393   0.503  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.564  -0.475   1.879  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.170  -0.289   1.957  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.526  -0.438   3.181  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.821  -0.256   3.327  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.252  -0.787   4.313  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.624  -0.945   5.519  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.625  -0.974   4.237  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.332  -1.312   5.354  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.292  -0.817   3.030  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.491  -3.588  -1.891  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.166  -4.365  -2.845  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.006  -5.745  -2.833  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.661  -6.501  -3.760  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.188  -6.354  -1.890  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.054  -7.715  -1.907  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.483  -5.588  -0.944  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.272  -6.242  -0.041  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.340  -4.205  -0.937  0.00  0.00           C+0
HETATM   54  H   UNK     0      -0.963   0.285  -2.376  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.938  -0.505  -4.579  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.256  -0.062  -4.764  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.212   5.284  -4.629  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.757   7.233  -3.530  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.996   6.233  -0.263  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.931   4.110   1.738  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.311   1.510   2.321  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.604   1.710   0.062  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.821   2.955  -1.361  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.826   1.912  -7.200  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.168   2.858  -3.486  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.647   1.234  -3.873  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.050   2.172  -1.449  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.028   0.896  -0.625  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.791  -0.763  -1.872  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.594  -0.044   1.071  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.183   0.190   2.531  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.318  -0.760   5.323  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.664  -1.358   6.068  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.369  -0.964   2.989  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.811  -3.917  -3.595  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.405  -7.424  -3.557  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.554  -7.910  -1.164  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.661  -5.586   0.565  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.861  -3.597  -0.202  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   45    1    3                                                  
CONECT    3    2    4                                                       
CONECT    4   32    5    3   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5   29    7   26                                             
CONECT    7    8    6                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   25                                                  
CONECT   11   10   12   57                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12   58                                                       
CONECT   14   12   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   24   17                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   59                                                       
CONECT   19   21   17   20                                                  
CONECT   20   19   60                                                       
CONECT   21   23   19   22                                                  
CONECT   22   21   61                                                       
CONECT   23   24   21   62                                                  
CONECT   24   25   16   23                                                  
CONECT   25   10   24   63                                                  
CONECT   26   27   28    6                                                  
CONECT   27   26                                                            
CONECT   28   26   64                                                       
CONECT   29   30    6   65   66                                             
CONECT   30   29   32   31   67                                             
CONECT   31   30   68                                                       
CONECT   32   30    4   33   69                                             
CONECT   33   32   34                                                       
CONECT   34   35   33   36                                                  
CONECT   35   34                                                            
CONECT   36   44   37   34                                                  
CONECT   37   36   38   70                                                  
CONECT   38   39   37   40                                                  
CONECT   39   38   71                                                       
CONECT   40   41   38   42                                                  
CONECT   41   40   72                                                       
CONECT   42   44   43   40                                                  
CONECT   43   42   73                                                       
CONECT   44   36   42   74                                                  
CONECT   45   46   53    2                                                  
CONECT   46   47   45   75                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   76                                                       
CONECT   49   50   51   47                                                  
CONECT   50   49   77                                                       
CONECT   51   52   53   49                                                  
CONECT   52   51   78                                                       
CONECT   53   45   51   79                                                  
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57   11                                                            
CONECT   58   13                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   37                                                            
CONECT   71   39                                                            
CONECT   72   41                                                            
CONECT   73   43                                                            
CONECT   74   44                                                            
CONECT   75   46                                                            
CONECT   76   48                                                            
CONECT   77   50                                                            
CONECT   78   52                                                            
CONECT   79   53                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
    0.0527   -1.4046   -1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -2.1076   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -1.6793   -2.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -0.2595   -2.7144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1525    0.1381   -4.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    1.6232   -4.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4339    2.3331   -3.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    3.6912   -3.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    4.4166   -4.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952    4.1602   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    5.0533   -3.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945    5.7563   -3.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    6.6612   -4.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    5.7581   -1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    6.7822   -1.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151    4.6035   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720    4.4995    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₆O₂₀

Average Mass

742.5510 Da

Monoisotopic Mass

742.10174 Da

IUPAC Name

(1R,3R,4S,5S)-3-hydroxy-1-{2,3,4,6-tetrahydroxy-5-oxo-5H-benzo[7]annulene-8-carbonyloxy}-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

Traditional Name

(1R,3R,4S,5S)-3-hydroxy-1-{1,2,3,8-tetrahydroxy-9-oxobenzo[7]annulene-6-carbonyloxy}-4,5-bis(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1(OC(=O)C2=C([H])C3=C(C(O[H])=C(O[H])C(O[H])=C3[H])C(=O)C(O[H])=C2[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(OC(=O)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])[C@@]([H])(OC(=O)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])C1([H])[H]

InChI Identifier

InChI=1S/C33H26O20/c34-14-4-12(5-15(35)23(14)41)29(46)51-21-9-33(32(49)50,8-20(40)28(21)52-30(47)13-6-16(36)24(42)17(37)7-13)53-31(48)11-1-10-2-19(39)26(44)27(45)22(10)25(43)18(38)3-11/h1-7,20-21,28,34-37,39-42,44-45H,8-9H2,(H,38,43)(H,49,50)/t20-,21+,28+,33-/m1/s1

InChI Key

SCHZRQVNAOJVKY-DROCFRLLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Castanopsis fissa	JEOL database	Huang, Y.-L., et al, Phytochem. 72, 2006 (2011)

Chemical Taxonomy

Classification

Not classified

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	2.2	ALOGPS
logP	2.74	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.5	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	355.8 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.79 m³·mol⁻¹	ChemAxon
Polarizability	68.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Huang, Y.-L., et al. (2011). Huang, Y.-L., et al, Phytochem. 72, 2006 (2011). Phytochem..

Showing NP-Card for 3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid (NP0040799)

MOL for NP0040799 (3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid)

3D MOL for NP0040799 (3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid)

3D SDF for NP0040799 (3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid)

3D-SDF for NP0040799 (3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid)

PDB for NP0040799 (3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid)

3D PDB for NP0040799 (3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid)

SMILES for NP0040799 (3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid)

INCHI for NP0040799 (3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid)

Structure for NP0040799 (3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid)

3D Structure for NP0040799 (3,4-di-O-galloyl-1-O-purpurogallin carbonyl quinic acid)