NP-MRD: Showing NP-Card for 6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside (NP0031013)

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Record Information

Version

2.0

Created at

2021-06-19 22:13:03 UTC

Updated at

2021-06-29 23:59:20 UTC

NP-MRD ID

NP0031013

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,3R,4S)-4-hydroxy-3-(hydroxymethyl)-4-methyl-2-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclopentyl 3,4-dimethoxybenzoate belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside is found in Tabebuia impetiginosa. 6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside was first documented in 2005 (Warashina T., et al.). Based on a literature review very few articles have been published on (1R,2R,3R,4S)-4-hydroxy-3-(hydroxymethyl)-4-methyl-2-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclopentyl 3,4-dimethoxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100133D          

 72 74  0  0  0  0            999 V2000
    3.9540    4.7138   -6.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.5849   -5.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    3.6311   -4.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    4.7127   -4.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    4.6683   -3.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    3.5410   -2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    3.5482   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    4.5216   -0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    2.3346   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    2.2359    0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8590    2.8685    1.7770 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8519    1.8074    2.8935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7640    2.4203    4.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    1.1096    2.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    0.8181    2.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6680    1.2883    2.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9046    0.8306    4.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    0.7581    0.9637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1232    0.0411    0.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3076   -1.4286    0.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9721   -1.5036    1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -2.8318    2.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8360   -3.6531    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -5.0068    1.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7561   -5.8038    0.9250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1580   -5.6993   -0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -5.0394    3.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5937   -6.3684    3.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -4.1502    4.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4182   -4.0964    5.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -2.7432    3.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437   -2.0038    4.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.4552   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    2.4941   -3.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.4777   -4.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    0.3496   -3.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    4.5054   -7.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    4.8813   -7.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    5.6071   -6.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    5.6066   -5.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    5.5199   -3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    2.7045    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    3.1681    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    3.7691    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    3.0263    4.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    3.0603    4.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.6380    5.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.4643    3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -0.1671    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    2.3781    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    0.8734    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    1.2543    4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.2373    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    0.0861   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    0.5655    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -1.9242   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -1.9316    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -3.2259    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -5.4328    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -6.8630    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -5.4035    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -4.7436   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -4.6787    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -6.2687    4.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.5998    4.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -3.4011    6.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.2314    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -1.0696    4.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    1.5889   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -0.1882   -3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.3318   -4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.6385   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 10  9  1  0  0  0  0
 24 25  1  0  0  0  0
 18 53  1  1  0  0  0
 15 49  1  1  0  0  0
 12 14  1  1  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 34  3  2  0  0  0  0
 24 27  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  2  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  6 33  2  0  0  0  0
 33 34  1  0  0  0  0
 15 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
 27 29  1  0  0  0  0
  3  2  1  0  0  0  0
 29 31  1  0  0  0  0
  2  1  1  0  0  0  0
 31 22  1  0  0  0  0
  7  8  2  0  0  0  0
 19 20  1  0  0  0  0
 27 28  1  0  0  0  0
 34 35  1  0  0  0  0
 18 10  1  0  0  0  0
 35 36  1  0  0  0  0
 20 21  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 22 21  1  0  0  0  0
 22 58  1  1  0  0  0
 27 63  1  6  0  0  0
 28 64  1  0  0  0  0
 32 68  1  0  0  0  0
 31 67  1  6  0  0  0
 24 59  1  1  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 30 66  1  0  0  0  0
 29 65  1  1  0  0  0
 26 62  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 10 42  1  6  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 14 48  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
 33 69  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
    3.9540    4.7138   -6.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.5849   -5.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    3.6311   -4.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    4.7127   -4.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    4.6683   -3.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    3.5410   -2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    3.5482   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    4.5216   -0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    2.3346   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    2.2359    0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8590    2.8685    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.8074    2.8935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7640    2.4203    4.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    1.1096    2.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    0.8181    2.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6680    1.2883    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    0.8306    4.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    0.7581    0.9637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1232    0.0411    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -1.4286    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.5036    1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -2.8318    2.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8360   -3.6531    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -5.0068    1.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7561   -5.8038    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -5.6993   -0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -5.0394    3.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5937   -6.3684    3.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -4.1502    4.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4182   -4.0964    5.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -2.7432    3.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437   -2.0038    4.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.4552   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    2.4941   -3.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.4777   -4.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    0.3496   -3.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    4.5054   -7.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    4.8813   -7.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    5.6071   -6.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    5.6066   -5.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    5.5199   -3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    2.7045    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    3.1681    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    3.7691    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    3.0263    4.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    3.0603    4.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.6380    5.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.4643    3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -0.1671    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    2.3781    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    0.8734    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    1.2543    4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.2373    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    0.0861   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    0.5655    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -1.9242   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -1.9316    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -3.2259    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -5.4328    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -6.8630    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -5.4035    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -4.7436   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -4.6787    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -6.2687    4.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.5998    4.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -3.4011    6.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.2314    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -1.0696    4.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    1.5889   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -0.1882   -3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.3318   -4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.6385   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0
 12 15  1  0
 10  9  1  0
 24 25  1  0
 18 53  1  1
 15 49  1  1
 12 14  1  1
 25 26  1  0
 12 13  1  0
 22 23  1  0
 23 24  1  0
 34  3  2  0
 24 27  1  0
  3  4  1  0
 18 19  1  0
  4  5  2  0
 15 16  1  0
  5  6  1  0
 16 17  1  0
  6 33  2  0
 33 34  1  0
 15 18  1  0
  6  7  1  0
  7  9  1  0
 27 29  1  0
  3  2  1  0
 29 31  1  0
  2  1  1  0
 31 22  1  0
  7  8  2  0
 19 20  1  0
 27 28  1  0
 34 35  1  0
 18 10  1  0
 35 36  1  0
 20 21  1  0
 29 30  1  0
 31 32  1  0
 22 21  1  0
 22 58  1  1
 27 63  1  6
 28 64  1  0
 32 68  1  0
 31 67  1  6
 24 59  1  1
 25 60  1  0
 25 61  1  0
 30 66  1  0
 29 65  1  1
 26 62  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 19 54  1  0
 19 55  1  0
 10 42  1  6
 11 43  1  0
 11 44  1  0
 14 48  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
  4 40  1  0
  5 41  1  0
 33 69  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 20 56  1  0
 20 57  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
M  END


  Mrv1652306202100133D          

 72 74  0  0  0  0            999 V2000
    3.9540    4.7138   -6.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.5849   -5.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    3.6311   -4.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    4.7127   -4.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    4.6683   -3.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    3.5410   -2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    3.5482   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    4.5216   -0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    2.3346   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    2.2359    0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8590    2.8685    1.7770 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8519    1.8074    2.8935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7640    2.4203    4.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    1.1096    2.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    0.8181    2.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6680    1.2883    2.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9046    0.8306    4.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    0.7581    0.9637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1232    0.0411    0.1099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3076   -1.4286    0.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9721   -1.5036    1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -2.8318    2.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8360   -3.6531    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -5.0068    1.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7561   -5.8038    0.9250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1580   -5.6993   -0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -5.0394    3.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5937   -6.3684    3.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -4.1502    4.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4182   -4.0964    5.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -2.7432    3.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437   -2.0038    4.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.4552   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    2.4941   -3.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.4777   -4.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    0.3496   -3.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    4.5054   -7.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    4.8813   -7.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    5.6071   -6.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    5.6066   -5.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    5.5199   -3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    2.7045    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    3.1681    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    3.7691    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    3.0263    4.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    3.0603    4.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.6380    5.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.4643    3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -0.1671    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    2.3781    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    0.8734    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    1.2543    4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.2373    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    0.0861   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    0.5655    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -1.9242   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -1.9316    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -3.2259    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -5.4328    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -6.8630    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -5.4035    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -4.7436   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -4.6787    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -6.2687    4.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.5998    4.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -3.4011    6.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.2314    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -1.0696    4.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    1.5889   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -0.1882   -3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.3318   -4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.6385   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 10  9  1  0  0  0  0
 24 25  1  0  0  0  0
 18 53  1  1  0  0  0
 15 49  1  1  0  0  0
 12 14  1  1  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 34  3  2  0  0  0  0
 24 27  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  2  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  6 33  2  0  0  0  0
 33 34  1  0  0  0  0
 15 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
 27 29  1  0  0  0  0
  3  2  1  0  0  0  0
 29 31  1  0  0  0  0
  2  1  1  0  0  0  0
 31 22  1  0  0  0  0
  7  8  2  0  0  0  0
 19 20  1  0  0  0  0
 27 28  1  0  0  0  0
 34 35  1  0  0  0  0
 18 10  1  0  0  0  0
 35 36  1  0  0  0  0
 20 21  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 22 21  1  0  0  0  0
 22 58  1  1  0  0  0
 27 63  1  6  0  0  0
 28 64  1  0  0  0  0
 32 68  1  0  0  0  0
 31 67  1  6  0  0  0
 24 59  1  1  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 30 66  1  0  0  0  0
 29 65  1  1  0  0  0
 26 62  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 10 42  1  6  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 14 48  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
 33 69  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(OC(=O)C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])([H])[C@@]1(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O12/c1-24(31)9-17(35-22(30)12-4-5-15(32-2)16(8-12)33-3)13(14(24)10-25)6-7-34-23-21(29)20(28)19(27)18(11-26)36-23/h4-5,8,13-14,17-21,23,25-29,31H,6-7,9-11H2,1-3H3/t13-,14+,17-,18-,19-,20+,21-,23-,24+/m1/s1

> <INCHI_KEY>
RBMSLUQIQFMMKV-DGVUJKBZSA-N

> <FORMULA>
C24H36O12

> <MOLECULAR_WEIGHT>
516.54

> <EXACT_MASS>
516.220676599

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.69232469758109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S)-4-hydroxy-3-(hydroxymethyl)-4-methyl-2-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclopentyl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-1.5909755836666666

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.183161169171623

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208992373255795

> <JCHEM_PKA_STRONGEST_BASIC>
-2.63779136027511

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
123.4031

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S)-4-hydroxy-3-(hydroxymethyl)-4-methyl-2-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclopentyl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
    3.9540    4.7138   -6.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.5849   -5.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    3.6311   -4.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    4.7127   -4.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    4.6683   -3.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    3.5410   -2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    3.5482   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    4.5216   -0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    2.3346   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    2.2359    0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8590    2.8685    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.8074    2.8935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7640    2.4203    4.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    1.1096    2.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    0.8181    2.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6680    1.2883    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    0.8306    4.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    0.7581    0.9637 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1232    0.0411    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -1.4286    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.5036    1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -2.8318    2.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8360   -3.6531    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -5.0068    1.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7561   -5.8038    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -5.6993   -0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -5.0394    3.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5937   -6.3684    3.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -4.1502    4.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4182   -4.0964    5.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -2.7432    3.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437   -2.0038    4.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.4552   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    2.4941   -3.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.4777   -4.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    0.3496   -3.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    4.5054   -7.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    4.8813   -7.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    5.6071   -6.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    5.6066   -5.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    5.5199   -3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    2.7045    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    3.1681    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    3.7691    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    3.0263    4.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    3.0603    4.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.6380    5.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.4643    3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -0.1671    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    2.3781    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666    0.8734    2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7312    1.2543    4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839    0.2373    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087    0.0861   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    0.5655    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -1.9242   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -1.9316    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -3.2259    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -5.4328    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -6.8630    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -5.4035    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -4.7436   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -4.6787    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -6.2687    4.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.5998    4.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -3.4011    6.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.2314    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -1.0696    4.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    1.5889   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -0.1882   -3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.3318   -4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.6385   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 15  1  0
 10  9  1  0
 24 25  1  0
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 23 24  1  0
 34  3  2  0
 24 27  1  0
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 18 19  1  0
  4  5  2  0
 15 16  1  0
  5  6  1  0
 16 17  1  0
  6 33  2  0
 33 34  1  0
 15 18  1  0
  6  7  1  0
  7  9  1  0
 27 29  1  0
  3  2  1  0
 29 31  1  0
  2  1  1  0
 31 22  1  0
  7  8  2  0
 19 20  1  0
 27 28  1  0
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 20 56  1  0
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 36 70  1  0
 36 71  1  0
 36 72  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.954   4.714  -6.811  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.972   3.585  -5.949  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.192   3.631  -4.820  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.380   4.713  -4.465  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.620   4.668  -3.294  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.660   3.541  -2.467  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.827   3.548  -1.234  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.200   4.522  -0.848  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.860   2.335  -0.630  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.112   2.236   0.587  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.859   2.869   1.777  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.852   1.807   2.894  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.764   2.420   4.287  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.107   1.110   2.819  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.272   0.818   2.493  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.668   1.288   2.926  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.905   0.831   4.258  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.064   0.758   0.964  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.123   0.041   0.110  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.308  -1.429   0.493  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.972  -1.504   1.751  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.012  -2.832   2.277  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.836  -3.653   1.450  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.925  -5.007   1.936  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.756  -5.804   0.925  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.158  -5.699  -0.370  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.559  -5.039   3.330  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.594  -6.368   3.851  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.753  -4.150   4.277  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.418  -4.096   5.550  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.591  -2.743   3.705  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.744  -2.004   4.598  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.475   2.455  -2.815  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.243   2.494  -3.986  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.066   1.478  -4.406  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.213   0.350  -3.555  0.00  0.00           C+0
HETATM   37  H   UNK     0       4.626   4.505  -7.649  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.953   4.881  -7.222  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.328   5.607  -6.300  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.316   5.607  -5.077  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.994   5.520  -3.031  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.873   2.704   0.462  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.877   3.168   1.505  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.315   3.769   2.086  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.653   3.026   4.496  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.114   3.060   4.410  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.735   1.638   5.053  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.128   0.464   3.548  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.059  -0.167   2.926  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.767   2.378   2.904  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.467   0.873   2.310  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.731   1.254   4.556  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.884   0.237   0.760  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.809   0.086  -0.940  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.083   0.566   0.172  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.924  -1.924  -0.266  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.335  -1.932   0.541  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.988  -3.226   2.311  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.913  -5.433   1.952  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.812  -6.863   1.192  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.772  -5.404   0.845  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.020  -4.744  -0.514  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.595  -4.679   3.289  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.836  -6.269   4.795  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.772  -4.600   4.477  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.944  -3.401   6.051  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.562  -2.231   3.697  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.750  -1.070   4.289  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.504   1.589  -2.164  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.266  -0.188  -3.447  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.930  -0.332  -4.025  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.620   0.639  -2.580  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3   34    4    2                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5   33    7                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10   11    9   18   42                                             
CONECT   11   10   12   43   44                                             
CONECT   12   11   15   14   13                                             
CONECT   13   12   45   46   47                                             
CONECT   14   12   48                                                       
CONECT   15   12   49   16   18                                             
CONECT   16   15   17   50   51                                             
CONECT   17   16   52                                                       
CONECT   18   53   19   15   10                                             
CONECT   19   18   20   54   55                                             
CONECT   20   19   21   56   57                                             
CONECT   21   20   22                                                       
CONECT   22   23   31   21   58                                             
CONECT   23   22   24                                                       
CONECT   24   25   23   27   59                                             
CONECT   25   24   26   60   61                                             
CONECT   26   25   62                                                       
CONECT   27   24   29   28   63                                             
CONECT   28   27   64                                                       
CONECT   29   27   31   30   65                                             
CONECT   30   29   66                                                       
CONECT   31   29   22   32   67                                             
CONECT   32   31   68                                                       
CONECT   33    6   34   69                                                  
CONECT   34    3   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   70   71   72                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

RDKit          3D

72 74  0  0  0  0  0  0  0  0999 V2000
    3.9540    4.7138   -6.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716    3.5849   -5.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    3.6311   -4.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803    4.7127   -4.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    4.6683   -3.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    3.5410   -2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    3.5482   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996    4.5216   -0.8475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598    2.3346   -0.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    2.2359    0.5874 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8590    2.8685    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.8074    2.8935 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7640    2.4203    4.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067    1.1096    2.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716    0.8181    2.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6680    1.2883    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    0.8306    4.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3076   -1.4286    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -1.5036    1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0121   -2.8318    2.2775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8360   -3.6531    1.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -5.0068    1.9355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7561   -5.8038    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1580   -5.6993   -0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591   -5.0394    3.3300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5937   -6.3684    3.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529   -4.1502    4.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4182   -4.0964    5.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -2.7432    3.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437   -2.0038    4.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.4552   -2.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2427    2.4941   -3.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    1.4777   -4.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    0.3496   -3.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6262    4.5054   -7.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9531    4.8813   -7.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    5.6071   -6.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161    5.6066   -5.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    5.5199   -3.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    2.7045    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774    3.1681    1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    3.7691    2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    3.0263    4.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142    3.0603    4.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.6380    5.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1279    0.4643    3.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -0.1671    2.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    2.3781    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8839    0.2373    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9236   -1.9242   -0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3349   -1.9316    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -3.2259    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129   -5.4328    1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8121   -6.8630    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -5.4035    0.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -4.7436   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946   -4.6787    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -6.2687    4.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720   -4.5998    4.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -3.4011    6.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -2.2314    3.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7501   -1.0696    4.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037    1.5889   -2.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -0.1882   -3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -0.3318   -4.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198    0.6385   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 12 15  1  0
 10  9  1  0
 24 25  1  0
 18 53  1  1
 15 49  1  1
 12 14  1  1
 25 26  1  0
 12 13  1  0
 22 23  1  0
 23 24  1  0
 34  3  2  0
 24 27  1  0
  3  4  1  0
 18 19  1  0
  4  5  2  0
 15 16  1  0
  5  6  1  0
 16 17  1  0
  6 33  2  0
 33 34  1  0
 15 18  1  0
  6  7  1  0
  7  9  1  0
 27 29  1  0
  3  2  1  0
 29 31  1  0
  2  1  1  0
 31 22  1  0
  7  8  2  0
 19 20  1  0
 27 28  1  0
 34 35  1  0
 18 10  1  0
 35 36  1  0
 20 21  1  0
 29 30  1  0
 31 32  1  0
 22 21  1  0
 22 58  1  1
 27 63  1  6
 28 64  1  0
 32 68  1  0
 31 67  1  6
 24 59  1  1
 25 60  1  0
 25 61  1  0
 30 66  1  0
 29 65  1  1
 26 62  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 19 54  1  0
 19 55  1  0
 10 42  1  6
 11 43  1  0
 11 44  1  0
 14 48  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
  4 40  1  0
  5 41  1  0
 33 69  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 20 56  1  0
 20 57  1  0
 36 70  1  0
 36 71  1  0
 36 72  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4S)-4-Hydroxy-3-(hydroxymethyl)-4-methyl-2-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclopentyl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₂₄H₃₆O₁₂

Average Mass

516.5400 Da

Monoisotopic Mass

516.22068 Da

IUPAC Name

(1R,2R,3R,4S)-4-hydroxy-3-(hydroxymethyl)-4-methyl-2-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclopentyl 3,4-dimethoxybenzoate

Traditional Name

(1R,2R,3R,4S)-4-hydroxy-3-(hydroxymethyl)-4-methyl-2-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclopentyl 3,4-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(OC(=O)C2=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[H])C([H])([H])[C@@]1(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H36O12/c1-24(31)9-17(35-22(30)12-4-5-15(32-2)16(8-12)33-3)13(14(24)10-25)6-7-34-23-21(29)20(28)19(27)18(11-26)36-23/h4-5,8,13-14,17-21,23,25-29,31H,6-7,9-11H2,1-3H3/t13-,14+,17-,18-,19-,20+,21-,23-,24+/m1/s1

InChI Key

RBMSLUQIQFMMKV-DGVUJKBZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD at 35C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD at 35C, 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
Handroanthus impetiginosus	JEOL database	Warashina T., et al, Phytochemistry 66, 589 (2005)

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
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
P-methoxybenzoic acid or derivatives
M-methoxybenzoic acid or derivatives
Monocyclic monoterpenoid
Aromatic monoterpenoid
Monoterpenoid
Benzoate ester
11-noriridane monoterpenoid
Dimethoxybenzene
O-dimethoxybenzene
Benzoic acid or derivatives
Benzoyl
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Cyclopentanol
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.49	ALOGPS
logP	-1.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	123.4 m³·mol⁻¹	ChemAxon
Polarizability	53.69 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10193222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21580488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Warashina T., et al. (2005). Warashina T., et al, Phytochemistry 66, 589 (2005) . Phytochem..

Showing NP-Card for 6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside (NP0031013)

MOL for NP0031013 (6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside)

3D MOL for NP0031013 (6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside)

3D SDF for NP0031013 (6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside)

3D-SDF for NP0031013 (6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside)

PDB for NP0031013 (6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside)

3D PDB for NP0031013 (6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside)

SMILES for NP0031013 (6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside)

INCHI for NP0031013 (6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside)

Structure for NP0031013 (6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside)

3D Structure for NP0031013 (6-O-(3,4-dimethoxybenzoyl)-crescentin IV 3-O-beta-D-glucopyranoside)