NP-MRD: Showing NP-Card for eucalmainoside E (NP0035084)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 18:37:45 UTC

Updated at

2021-06-30 00:05:52 UTC

NP-MRD ID

NP0035084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eucalmainoside E

Provided By

JEOL Database JEOL Logo

Description

Eucalmainoside E belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. eucalmainoside E is found in Eucalyptus maideni. eucalmainoside E was first documented in 2010 (Tian, L. -W., et al.). Based on a literature review very few articles have been published on Eucalmainoside E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120373D          

 73 75  0  0  0  0            999 V2000
   -3.1539   -3.6162    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -3.1247    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.4347    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -2.2475    2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.9430    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.2427    3.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -2.0867    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -1.4795    1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.1504    0.7177 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3656   -0.2493   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.0118   -1.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5152    0.7308   -2.8458 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5760   -0.2663   -3.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    0.2308   -3.8770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1447    1.3714   -3.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    1.8696   -3.8656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4279    0.8259   -3.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5466    1.3145   -4.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.4670   -4.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9315   -1.4758   -4.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.9199   -3.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1411   -2.1036   -4.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.9076   -0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4392    3.1917   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    2.0724    0.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3082    2.8079    1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.7153    1.4311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7478    0.9537    2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -2.8142   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -3.1314   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -3.2196   -2.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -3.4265   -0.6578 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6832   -4.5117   -1.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0366   -5.8808   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773   -4.5838   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -3.2941   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -3.9453   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -2.8472   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.5327   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -3.8650    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -1.5917    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -1.7303    4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.2814    3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.1959    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.3097    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.4679   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.2935   -3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    1.6354   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.4932   -4.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    2.2097   -4.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    2.7579   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.6181   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.5389   -4.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.3285   -5.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -2.3210   -4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.2021   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -2.3754   -3.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.4510   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    3.5635   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.6714    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    3.7379    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    0.1997    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    1.5541    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -3.7463    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -2.4966   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -4.2540   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -5.8706   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -6.6456   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -6.1882   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -5.3401   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -3.6225   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -4.8414   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -3.8358   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 12 13  1  0  0  0  0
 14 21  1  0  0  0  0
 21 19  1  0  0  0  0
  3  5  2  0  0  0  0
 19 17  1  0  0  0  0
  5  7  1  0  0  0  0
 17 16  1  0  0  0  0
  7 29  2  0  0  0  0
 16 15  1  0  0  0  0
 29 36  1  0  0  0  0
 15 14  1  0  0  0  0
 36  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 36 37  1  0  0  0  0
 19 20  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  1  0  0  0  0
 30 31  2  0  0  0  0
  5  6  1  0  0  0  0
  9 27  1  0  0  0  0
  2  1  1  0  0  0  0
 27 25  1  0  0  0  0
 30 32  1  0  0  0  0
 25 23  1  0  0  0  0
 32 33  1  0  0  0  0
 23 11  1  0  0  0  0
 33 34  1  0  0  0  0
 11 10  1  0  0  0  0
 33 35  1  0  0  0  0
 14 13  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 14 49  1  6  0  0  0
 17 52  1  1  0  0  0
 18 53  1  0  0  0  0
 19 54  1  6  0  0  0
 20 55  1  0  0  0  0
 21 56  1  1  0  0  0
 22 57  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
  9 45  1  6  0  0  0
 23 58  1  1  0  0  0
 24 59  1  0  0  0  0
 25 60  1  6  0  0  0
 26 61  1  0  0  0  0
 27 62  1  1  0  0  0
 28 63  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 11 46  1  6  0  0  0
  4 41  1  0  0  0  0
 37 73  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  6  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
M  END

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
   -3.1539   -3.6162    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -3.1247    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.4347    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -2.2475    2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.9430    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.2427    3.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -2.0867    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -1.4795    1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.1504    0.7177 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3656   -0.2493   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.0118   -1.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5152    0.7308   -2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -0.2663   -3.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    0.2308   -3.8770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1447    1.3714   -3.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    1.8696   -3.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.8259   -3.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5466    1.3145   -4.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.4670   -4.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9315   -1.4758   -4.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.9199   -3.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1411   -2.1036   -4.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.9076   -0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4392    3.1917   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    2.0724    0.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3082    2.8079    1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.7153    1.4311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7478    0.9537    2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -2.8142   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -3.1314   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -3.2196   -2.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -3.4265   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -4.5117   -1.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0366   -5.8808   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773   -4.5838   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -3.2941   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -3.9453   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -2.8472   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.5327   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -3.8650    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -1.5917    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -1.7303    4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.2814    3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.1959    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.3097    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.4679   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.2935   -3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    1.6354   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.4932   -4.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    2.2097   -4.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    2.7579   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.6181   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.5389   -4.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.3285   -5.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -2.3210   -4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.2021   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -2.3754   -3.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.4510   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    3.5635   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.6714    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    3.7379    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    0.1997    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    1.5541    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -3.7463    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -2.4966   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -4.2540   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -5.8706   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -6.6456   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -6.1882   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -5.3401   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -3.6225   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -4.8414   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -3.8358   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 12 13  1  0
 14 21  1  0
 21 19  1  0
  3  5  2  0
 19 17  1  0
  5  7  1  0
 17 16  1  0
  7 29  2  0
 16 15  1  0
 29 36  1  0
 15 14  1  0
 36  2  2  0
  2  3  1  0
  3  4  1  0
 17 18  1  0
 36 37  1  0
 19 20  1  0
 29 30  1  0
  7  8  1  0
 21 22  1  0
 30 31  2  0
  5  6  1  0
  9 27  1  0
  2  1  1  0
 27 25  1  0
 30 32  1  0
 25 23  1  0
 32 33  1  0
 23 11  1  0
 33 34  1  0
 11 10  1  0
 33 35  1  0
 14 13  1  0
 11 12  1  0
  9  8  1  0
 14 49  1  6
 17 52  1  1
 18 53  1  0
 19 54  1  6
 20 55  1  0
 21 56  1  1
 22 57  1  0
 16 50  1  0
 16 51  1  0
  9 45  1  6
 23 58  1  1
 24 59  1  0
 25 60  1  6
 26 61  1  0
 27 62  1  1
 28 63  1  0
 12 47  1  0
 12 48  1  0
 11 46  1  6
  4 41  1  0
 37 73  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  6
 34 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
M  END


  Mrv1652306202120373D          

 73 75  0  0  0  0            999 V2000
   -3.1539   -3.6162    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -3.1247    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.4347    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -2.2475    2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.9430    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.2427    3.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -2.0867    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -1.4795    1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.1504    0.7177 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3656   -0.2493   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.0118   -1.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5152    0.7308   -2.8458 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5760   -0.2663   -3.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    0.2308   -3.8770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1447    1.3714   -3.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    1.8696   -3.8656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4279    0.8259   -3.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5466    1.3145   -4.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.4670   -4.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9315   -1.4758   -4.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.9199   -3.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1411   -2.1036   -4.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.9076   -0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4392    3.1917   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    2.0724    0.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3082    2.8079    1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.7153    1.4311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7478    0.9537    2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -2.8142   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -3.1314   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -3.2196   -2.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -3.4265   -0.6578 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6832   -4.5117   -1.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0366   -5.8808   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773   -4.5838   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -3.2941   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -3.9453   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -2.8472   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.5327   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -3.8650    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -1.5917    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -1.7303    4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.2814    3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.1959    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.3097    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.4679   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.2935   -3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    1.6354   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.4932   -4.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    2.2097   -4.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    2.7579   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.6181   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.5389   -4.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.3285   -5.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -2.3210   -4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.2021   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -2.3754   -3.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.4510   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    3.5635   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.6714    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    3.7379    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    0.1997    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    1.5541    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -3.7463    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -2.4966   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -4.2540   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -5.8706   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -6.6456   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -6.1882   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -5.3401   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -3.6225   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -4.8414   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -3.8358   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 12 13  1  0  0  0  0
 14 21  1  0  0  0  0
 21 19  1  0  0  0  0
  3  5  2  0  0  0  0
 19 17  1  0  0  0  0
  5  7  1  0  0  0  0
 17 16  1  0  0  0  0
  7 29  2  0  0  0  0
 16 15  1  0  0  0  0
 29 36  1  0  0  0  0
 15 14  1  0  0  0  0
 36  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 36 37  1  0  0  0  0
 19 20  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  1  0  0  0  0
 30 31  2  0  0  0  0
  5  6  1  0  0  0  0
  9 27  1  0  0  0  0
  2  1  1  0  0  0  0
 27 25  1  0  0  0  0
 30 32  1  0  0  0  0
 25 23  1  0  0  0  0
 32 33  1  0  0  0  0
 23 11  1  0  0  0  0
 33 34  1  0  0  0  0
 11 10  1  0  0  0  0
 33 35  1  0  0  0  0
 14 13  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 14 49  1  6  0  0  0
 17 52  1  1  0  0  0
 18 53  1  0  0  0  0
 19 54  1  6  0  0  0
 20 55  1  0  0  0  0
 21 56  1  1  0  0  0
 22 57  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
  9 45  1  6  0  0  0
 23 58  1  1  0  0  0
 24 59  1  0  0  0  0
 25 60  1  6  0  0  0
 26 61  1  0  0  0  0
 27 62  1  1  0  0  0
 28 63  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 11 46  1  6  0  0  0
  4 41  1  0  0  0  0
 37 73  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  6  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C(C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O13/c1-8(2)5-11(25)14-16(28)9(3)15(27)10(4)22(14)37-24-21(33)19(31)18(30)13(36-24)7-35-23-20(32)17(29)12(26)6-34-23/h8,12-13,17-21,23-24,26-33H,5-7H2,1-4H3/t12-,13-,17+,18-,19+,20-,21-,23+,24+/m1/s1

> <INCHI_KEY>
KQXVCLBMFKIZAO-WMUSRUQPSA-N

> <FORMULA>
C24H36O13

> <MOLECULAR_WEIGHT>
532.539

> <EXACT_MASS>
532.215591219

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
52.56653486947894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2,4-dihydroxy-3,5-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-methylbutan-1-one

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
0.3205949596666666

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.552056950140765

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.638344430833948

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
124.85759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dihydroxy-3,5-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-methylbutan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 75  0  0  0  0  0  0  0  0999 V2000
   -3.1539   -3.6162    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -3.1247    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.4347    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -2.2475    2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.9430    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.2427    3.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -2.0867    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -1.4795    1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.1504    0.7177 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3656   -0.2493   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.0118   -1.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5152    0.7308   -2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -0.2663   -3.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    0.2308   -3.8770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1447    1.3714   -3.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    1.8696   -3.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.8259   -3.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5466    1.3145   -4.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.4670   -4.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9315   -1.4758   -4.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.9199   -3.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1411   -2.1036   -4.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.9076   -0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4392    3.1917   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    2.0724    0.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3082    2.8079    1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.7153    1.4311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7478    0.9537    2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -2.8142   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -3.1314   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -3.2196   -2.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -3.4265   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -4.5117   -1.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0366   -5.8808   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773   -4.5838   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -3.2941   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -3.9453   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -2.8472   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.5327   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -3.8650    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -1.5917    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -1.7303    4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.2814    3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.1959    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.3097    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.4679   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.2935   -3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    1.6354   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.4932   -4.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    2.2097   -4.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    2.7579   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.6181   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.5389   -4.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.3285   -5.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -2.3210   -4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.2021   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -2.3754   -3.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.4510   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    3.5635   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.6714    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    3.7379    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    0.1997    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    1.5541    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -3.7463    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -2.4966   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -4.2540   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -5.8706   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -6.6456   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -6.1882   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -5.3401   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -3.6225   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -4.8414   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -3.8358   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 12 13  1  0
 14 21  1  0
 21 19  1  0
  3  5  2  0
 19 17  1  0
  5  7  1  0
 17 16  1  0
  7 29  2  0
 16 15  1  0
 29 36  1  0
 15 14  1  0
 36  2  2  0
  2  3  1  0
  3  4  1  0
 17 18  1  0
 36 37  1  0
 19 20  1  0
 29 30  1  0
  7  8  1  0
 21 22  1  0
 30 31  2  0
  5  6  1  0
  9 27  1  0
  2  1  1  0
 27 25  1  0
 30 32  1  0
 25 23  1  0
 32 33  1  0
 23 11  1  0
 33 34  1  0
 11 10  1  0
 33 35  1  0
 14 13  1  0
 11 12  1  0
  9  8  1  0
 14 49  1  6
 17 52  1  1
 18 53  1  0
 19 54  1  6
 20 55  1  0
 21 56  1  1
 22 57  1  0
 16 50  1  0
 16 51  1  0
  9 45  1  6
 23 58  1  1
 24 59  1  0
 25 60  1  6
 26 61  1  0
 27 62  1  1
 28 63  1  0
 12 47  1  0
 12 48  1  0
 11 46  1  6
  4 41  1  0
 37 73  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  6
 34 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
 35 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      -3.154  -3.616   0.422  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.753  -3.125   0.678  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.437  -2.435   1.859  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.454  -2.248   2.758  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.144  -1.943   2.105  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.201  -1.243   3.394  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.828  -2.087   1.092  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.050  -1.480   1.286  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.039  -0.150   0.718  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.366  -0.249  -0.665  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.331   1.012  -1.348  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.515   0.731  -2.846  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.576  -0.266  -3.251  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.395   0.231  -3.877  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.145   1.371  -3.206  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.312   1.870  -3.866  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.428   0.826  -3.903  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.547   1.315  -4.644  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.915  -0.467  -4.539  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.932  -1.476  -4.431  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.631  -0.920  -3.849  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.141  -2.104  -4.494  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.440   1.908  -0.785  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.439   3.192  -1.409  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.220   2.072   0.724  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.308   2.808   1.308  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.097   0.715   1.431  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.748   0.954   2.805  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.554  -2.814  -0.080  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.589  -3.131  -1.105  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.232  -3.220  -2.284  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.013  -3.426  -0.658  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.683  -4.512  -1.518  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.037  -5.881  -1.293  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.177  -4.584  -1.197  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.752  -3.294  -0.289  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.107  -3.945  -1.448  0.00  0.00           O+0
HETATM   38  H   UNK     0      -3.727  -2.847  -0.106  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.154  -4.533  -0.177  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.672  -3.865   1.354  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.198  -1.592   3.424  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.284  -1.730   4.246  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.274  -1.281   3.605  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.114  -0.196   3.348  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.048   0.310   0.843  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.346   1.468  -1.192  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.506   0.294  -3.012  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.441   1.635  -3.460  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.664   0.493  -4.908  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.050   2.210  -4.875  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.655   2.758  -3.323  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.776   0.618  -2.884  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.134   0.539  -4.753  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.748  -0.329  -5.614  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.470  -2.321  -4.613  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.856  -1.202  -2.813  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.638  -2.375  -3.953  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.422   1.451  -0.962  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.333   3.563  -1.295  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.320   2.671   0.916  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.184   3.738   1.042  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.065   0.200   1.437  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.442   1.554   3.143  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.018  -3.746   0.390  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.584  -2.497  -0.737  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.579  -4.254  -2.579  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.977  -5.871  -1.568  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.528  -6.646  -1.904  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.111  -6.188  -0.244  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.672  -5.340  -1.816  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.664  -3.623  -1.394  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.347  -4.841  -0.146  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.382  -3.836  -2.102  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2   36    3    1                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   41                                                       
CONECT    5    3    7    6                                                  
CONECT    6    5   42   43   44                                             
CONECT    7    5   29    8                                                  
CONECT    8    7    9                                                       
CONECT    9   10   27    8   45                                             
CONECT   10    9   11                                                       
CONECT   11   23   10   12   46                                             
CONECT   12   13   11   47   48                                             
CONECT   13   12   14                                                       
CONECT   14   21   15   13   49                                             
CONECT   15   16   14                                                       
CONECT   16   17   15   50   51                                             
CONECT   17   19   16   18   52                                             
CONECT   18   17   53                                                       
CONECT   19   21   17   20   54                                             
CONECT   20   19   55                                                       
CONECT   21   14   19   22   56                                             
CONECT   22   21   57                                                       
CONECT   23   24   25   11   58                                             
CONECT   24   23   59                                                       
CONECT   25   26   27   23   60                                             
CONECT   26   25   61                                                       
CONECT   27   28    9   25   62                                             
CONECT   28   27   63                                                       
CONECT   29    7   36   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   64   65                                             
CONECT   33   32   34   35   66                                             
CONECT   34   33   67   68   69                                             
CONECT   35   33   70   71   72                                             
CONECT   36   29    2   37                                                  
CONECT   37   36   73                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    4                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    9                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   37                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END

RDKit          3D

73 75  0  0  0  0  0  0  0  0999 V2000
   -3.1539   -3.6162    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -3.1247    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367   -2.4347    1.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -2.2475    2.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.9430    2.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -1.2427    3.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -2.0867    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -1.4795    1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395   -0.1504    0.7177 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3656   -0.2493   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.0118   -1.3476 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5152    0.7308   -2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760   -0.2663   -3.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    0.2308   -3.8770 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1447    1.3714   -3.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124    1.8696   -3.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.8259   -3.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5466    1.3145   -4.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147   -0.4670   -4.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9315   -1.4758   -4.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.9199   -3.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1411   -2.1036   -4.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    1.9076   -0.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4392    3.1917   -1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    2.0724    0.7238 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3082    2.8079    1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.7153    1.4311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7478    0.9537    2.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -2.8142   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -3.1314   -1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2317   -3.2196   -2.2844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -3.4265   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -4.5117   -1.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0366   -5.8808   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773   -4.5838   -1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7516   -3.2941   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -3.9453   -1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7265   -2.8472   -0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.5327   -0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716   -3.8650    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -1.5917    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -1.7303    4.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.2814    3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -0.1959    3.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.3097    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3462    1.4679   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    0.2935   -3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406    1.6354   -3.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636    0.4932   -4.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0497    2.2097   -4.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    2.7579   -3.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.6181   -2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343    0.5389   -4.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.3285   -5.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -2.3210   -4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.2021   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -2.3754   -3.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.4510   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    3.5635   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.6714    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    3.7379    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649    0.1997    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    1.5541    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -3.7463    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -2.4966   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5789   -4.2540   -2.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771   -5.8706   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280   -6.6456   -1.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -6.1882   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -5.3401   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -3.6225   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -4.8414   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -3.8358   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
 23 24  1  0
 25 26  1  0
 27 28  1  0
 12 13  1  0
 14 21  1  0
 21 19  1  0
  3  5  2  0
 19 17  1  0
  5  7  1  0
 17 16  1  0
  7 29  2  0
 16 15  1  0
 29 36  1  0
 15 14  1  0
 36  2  2  0
  2  3  1  0
  3  4  1  0
 17 18  1  0
 36 37  1  0
 19 20  1  0
 29 30  1  0
  7  8  1  0
 21 22  1  0
 30 31  2  0
  5  6  1  0
  9 27  1  0
  2  1  1  0
 27 25  1  0
 30 32  1  0
 25 23  1  0
 32 33  1  0
 23 11  1  0
 33 34  1  0
 11 10  1  0
 33 35  1  0
 14 13  1  0
 11 12  1  0
  9  8  1  0
 14 49  1  6
 17 52  1  1
 18 53  1  0
 19 54  1  6
 20 55  1  0
 21 56  1  1
 22 57  1  0
 16 50  1  0
 16 51  1  0
  9 45  1  6
 23 58  1  1
 24 59  1  0
 25 60  1  6
 26 61  1  0
 27 62  1  1
 28 63  1  0
 12 47  1  0
 12 48  1  0
 11 46  1  6
  4 41  1  0
 37 73  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
 32 64  1  0
 32 65  1  0
 33 66  1  6
 34 67  1  0
 34 68  1  0
 34 69  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₆O₁₃

Average Mass

532.5390 Da

Monoisotopic Mass

532.21559 Da

IUPAC Name

1-(2,4-dihydroxy-3,5-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-methylbutan-1-one

Traditional Name

1-(2,4-dihydroxy-3,5-dimethyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-3-methylbutan-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(O[H])=C(C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H36O13/c1-8(2)5-11(25)14-16(28)9(3)15(27)10(4)22(14)37-24-21(33)19(31)18(30)13(36-24)7-35-23-20(32)17(29)12(26)6-34-23/h8,12-13,17-21,23-24,26-33H,5-7H2,1-4H3/t12-,13-,17+,18-,19+,20-,21-,23+,24+/m1/s1

InChI Key

KQXVCLBMFKIZAO-WMUSRUQPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Eucalyptus maideni	JEOL database	Tian, L. -W., et al, J. Nat. Prod. 73, 160 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Alkyl-phenylketone
O-glycosyl compound
Disaccharide
Butyrophenone
Phenylketone
Xylenol
P-cresol
Phenol ether
O-cresol
Resorcinol
Phenoxy compound
Xylene
Benzoyl
M-xylene
Aryl alkyl ketone
Aryl ketone
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxide
Aldehyde
Alcohol
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	-0.64	ALOGPS
logP	0.32	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	8.64	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	124.86 m³·mol⁻¹	ChemAxon
Polarizability	52.57 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46184318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tian, L. -W., et al. (2010). Tian, L. -W., et al, J. Nat. Prod. 73, 160 (2010). J. Nat. Prod..

Showing NP-Card for eucalmainoside E (NP0035084)

MOL for NP0035084 (eucalmainoside E)

3D MOL for NP0035084 (eucalmainoside E)

3D SDF for NP0035084 (eucalmainoside E)

3D-SDF for NP0035084 (eucalmainoside E)

PDB for NP0035084 (eucalmainoside E)

3D PDB for NP0035084 (eucalmainoside E)

SMILES for NP0035084 (eucalmainoside E)

INCHI for NP0035084 (eucalmainoside E)

Structure for NP0035084 (eucalmainoside E)

3D Structure for NP0035084 (eucalmainoside E)