NP-MRD: Showing NP-Card for chionoside A (NP0039476)

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Record Information

Version

2.0

Created at

2021-06-20 21:53:47 UTC

Updated at

2021-06-30 00:12:50 UTC

NP-MRD ID

NP0039476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chionoside A

Provided By

JEOL Database JEOL Logo

Description

CHIONOSIDE A belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. chionoside A is found in Veronica, Chionohebe. chionoside A was first documented in 2010 (Taskova, R. M., et al.). Based on a literature review very few articles have been published on CHIONOSIDE A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123533D          

101105  0  0  0  0            999 V2000
    7.7454    1.7138    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1091    1.0480    2.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051    0.3817    3.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    0.1218    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -0.5489    3.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -0.7989    3.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.6123    3.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -0.8354    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.6510    3.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -1.2796    2.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.5437    1.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6294   -0.3324    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9482    0.7662    1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    1.9666    1.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1582    1.7582    1.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    2.9174    1.1371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4333    2.5490    1.3096 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3061    3.5823    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    4.0396    2.1025 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3317    5.2179    1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    4.3532    1.9145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3563    5.3145    2.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    3.0968    2.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1465    3.4601    1.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.6850   -0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1573    0.4140   -1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.2157   -0.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4880    0.4904   -0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    0.3526   -2.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4990    1.7007   -2.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2793    1.7542   -4.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    2.8636   -1.8991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8320    4.0209   -2.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    2.4890   -1.6181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6480    3.6278   -1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.9490   -1.1374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6833   -2.3010   -1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -3.4463   -2.7584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4408   -3.5346   -3.8967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1468   -2.5590   -5.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -2.7924   -5.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -1.8767   -6.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.7229   -7.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    0.1835   -8.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006   -0.4764   -6.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    0.6981   -6.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -1.3986   -5.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -3.0332   -0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.7739    0.4956 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2583   -4.0323    1.3219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4101   -5.1501    0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -0.9963    4.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -0.7568    5.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310   -0.0716    4.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6778    0.1562    5.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    2.4291    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826    0.9929    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6181    2.2759    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520    0.4398    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -1.1197    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -0.2667    4.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -1.7473    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -0.0444   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    2.2077    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    3.2463    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    1.6456    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    2.3266    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    4.4271    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    3.7317    3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    5.9624    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    4.8483    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303    4.9267    3.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    2.7535    3.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    4.2227    2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.8914    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742    1.4998    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649   -0.3471   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -0.1003   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5781    1.8169   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762    2.7217   -4.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    3.1280   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252    4.6155   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    2.3164   -2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880    3.5423   -0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -1.7416   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -3.4167   -3.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -4.3360   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -3.3602   -3.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -4.5470   -4.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -3.6913   -5.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -2.0577   -7.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.8843   -7.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576    0.8781   -5.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -1.2233   -4.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003   -2.6334   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -4.2603    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -3.9317    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -5.1539   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258   -1.5462    5.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7937   -1.1035    6.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583    0.6323    4.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
 54 53  2  0  0  0  0
 19 16  1  0  0  0  0
 53 52  1  0  0  0  0
 16 15  1  0  0  0  0
 52  5  2  0  0  0  0
 36 25  1  0  0  0  0
 25 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 49  1  0  0  0  0
 49 48  1  0  0  0  0
 48 36  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
 15 14  1  0  0  0  0
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  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
  5  6  1  0  0  0  0
 42 43  2  0  0  0  0
 19 20  1  0  0  0  0
 43 45  1  0  0  0  0
  6  7  2  0  0  0  0
 45 47  2  0  0  0  0
 47 40  1  0  0  0  0
 21 22  1  0  0  0  0
 40 39  1  0  0  0  0
  7  8  1  0  0  0  0
 39 38  1  0  0  0  0
 38 37  1  0  0  0  0
 23 24  1  0  0  0  0
 45 46  1  0  0  0  0
  8 10  1  0  0  0  0
 43 44  1  0  0  0  0
  8  9  2  0  0  0  0
  3  2  1  0  0  0  0
 17 18  1  0  0  0  0
 54 55  1  0  0  0  0
 14 23  1  0  0  0  0
 23 21  1  0  0  0  0
  3 54  1  0  0  0  0
 27 34  1  0  0  0  0
 34 32  1  0  0  0  0
 32 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
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 34 35  1  0  0  0  0
 21 19  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
 16 17  1  0  0  0  0
 36 37  1  0  0  0  0
 49 50  1  0  0  0  0
 27 26  1  0  0  0  0
 20 70  1  0  0  0  0
 14 64  1  6  0  0  0
 19 69  1  1  0  0  0
 21 71  1  6  0  0  0
 22 72  1  0  0  0  0
 23 73  1  1  0  0  0
 24 74  1  0  0  0  0
 17 66  1  0  0  0  0
 17 67  1  0  0  0  0
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 18 68  1  0  0  0  0
 53100  1  0  0  0  0
 52 99  1  0  0  0  0
  4 59  1  0  0  0  0
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M  END

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
    7.7454    1.7138    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1091    1.0480    2.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051    0.3817    3.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    0.1218    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -0.5489    3.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -0.7989    3.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.6123    3.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -0.8354    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.6510    3.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -1.2796    2.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.5437    1.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6294   -0.3324    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9482    0.7662    1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    1.9666    1.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1582    1.7582    1.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    2.9174    1.1371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4333    2.5490    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    3.5823    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    4.0396    2.1025 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3317    5.2179    1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    4.3532    1.9145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3563    5.3145    2.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    3.0968    2.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1465    3.4601    1.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.6850   -0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1573    0.4140   -1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.2157   -0.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4880    0.4904   -0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    0.3526   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990    1.7007   -2.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2793    1.7542   -4.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    2.8636   -1.8991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8320    4.0209   -2.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    2.4890   -1.6181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6480    3.6278   -1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.9490   -1.1374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6833   -2.3010   -1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -3.4463   -2.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -3.5346   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -2.5590   -5.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -2.7924   -5.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -1.8767   -6.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.7229   -7.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123533D          

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 21 22  1  0  0  0  0
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  8  9  2  0  0  0  0
  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
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  4 59  1  0  0  0  0
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 55101  1  0  0  0  0
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  1 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039476

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])[C@]([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@@]1([H])O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O20/c1-48-21-11-15(3-6-18(21)39)4-7-24(42)53-30-23(13-37)52-35(49-9-8-16-2-5-17(38)19(40)10-16)32(55-33-28(46)25(43)20(41)14-50-33)31(30)54-34-29(47)27(45)26(44)22(12-36)51-34/h2-7,10-11,20,22-23,25-41,43-47H,8-9,12-14H2,1H3/b7-4+/t20-,22+,23+,25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+/m0/s1

> <INCHI_KEY>
FDUMKOUWARULGH-ZPPGDJOESA-N

> <FORMULA>
C35H46O20

> <MOLECULAR_WEIGHT>
786.733

> <EXACT_MASS>
786.258243881

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
77.12181455120157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.2220912539999993

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.003091934255272

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.306334580652859

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775753019696

> <JCHEM_POLAR_SURFACE_AREA>
313.44

> <JCHEM_REFRACTIVITY>
180.87990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
    7.7454    1.7138    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1091    1.0480    2.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051    0.3817    3.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    0.1218    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -0.5489    3.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -0.7989    3.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.6123    3.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -0.8354    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.6510    3.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -1.2796    2.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.5437    1.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 56  1  0
  1 57  1  0
  1 58  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       7.745   1.714   1.545  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.109   1.048   2.751  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.105   0.382   3.406  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.829   0.122   2.905  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.876  -0.549   3.691  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.541  -0.799   3.129  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.410  -0.612   3.827  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.048  -0.835   3.299  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.056  -0.651   3.986  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.074  -1.280   2.020  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.202  -1.544   1.397  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.629  -0.332   0.547  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.948   0.766   1.422  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.228   1.967   1.117  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.158   1.758   1.394  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.955   2.917   1.137  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.433   2.549   1.310  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.306   3.582   0.869  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.551   4.040   2.103  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.332   5.218   1.878  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.067   4.353   1.915  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.356   5.314   2.899  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.803   3.097   2.004  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.147   3.460   1.618  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.866  -0.685  -0.305  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.157   0.414  -1.186  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.253   1.216  -0.732  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.488   0.490  -0.732  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.024   0.353  -2.043  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.499   1.701  -2.587  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.279   1.754  -4.010  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.770   2.864  -1.899  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.832   4.021  -2.751  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.315   2.489  -1.618  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.648   3.628  -1.036  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.550  -1.949  -1.137  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.683  -2.301  -1.940  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.420  -3.446  -2.758  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.441  -3.535  -3.897  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.147  -2.559  -5.016  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.084  -2.792  -5.907  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.790  -1.877  -6.920  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.550  -0.723  -7.032  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.253   0.184  -8.009  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.601  -0.476  -6.155  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.288   0.698  -6.292  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.920  -1.399  -5.166  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.221  -3.033  -0.266  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.033  -2.774   0.496  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.258  -4.032   1.322  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.410  -5.150   0.446  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.233  -0.996   4.972  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.513  -0.757   5.471  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.431  -0.072   4.688  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.678   0.156   5.203  0.00  0.00           O+0
HETATM   56  H   UNK     0       6.934   2.429   1.715  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.483   0.993   0.764  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.618   2.276   1.199  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.552   0.440   1.905  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.519  -1.120   2.091  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.425  -0.267   4.856  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.974  -1.747   2.151  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.199  -0.044  -0.115  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.371   2.208   0.056  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.810   3.246   0.099  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.664   1.646   0.735  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.658   2.327   2.358  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.945   4.427   1.215  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.726   3.732   3.141  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.831   5.962   2.272  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.090   4.848   0.948  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.230   4.927   3.785  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.864   2.753   3.044  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.377   4.223   2.189  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.723  -0.891   0.350  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.074   1.500   0.307  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.865  -0.347  -1.999  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.269  -0.100  -2.691  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.578   1.817  -2.437  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.276   2.722  -4.200  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.269   3.128  -0.959  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.125   4.615  -2.423  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.793   2.316  -2.568  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.688   3.542  -0.058  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.712  -1.742  -1.817  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.397  -3.417  -3.154  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.519  -4.336  -2.126  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.452  -3.360  -3.508  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.432  -4.547  -4.319  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.478  -3.691  -5.817  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.971  -2.058  -7.610  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.927   0.884  -7.893  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.758   0.878  -5.446  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.766  -1.223  -4.511  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.800  -2.633  -0.207  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.569  -4.260   2.002  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.178  -3.932   1.905  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.391  -5.154  -0.113  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.526  -1.546   5.588  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.794  -1.103   6.461  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.158   0.632   4.498  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   54                                                  
CONECT    4    5    3   59                                                  
CONECT    5   52    4    6                                                  
CONECT    6    5    7   60                                                  
CONECT    7    6    8   61                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   12   49   10   62                                             
CONECT   12   25   11   13   63                                             
CONECT   13   12   14                                                       
CONECT   14   15   23   13   64                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   65                                             
CONECT   17   18   16   66   67                                             
CONECT   18   17   68                                                       
CONECT   19   16   20   21   69                                             
CONECT   20   19   70                                                       
CONECT   21   22   23   19   71                                             
CONECT   22   21   72                                                       
CONECT   23   24   14   21   73                                             
CONECT   24   23   74                                                       
CONECT   25   36   12   26   75                                             
CONECT   26   25   27                                                       
CONECT   27   34   28   26   76                                             
CONECT   28   29   27                                                       
CONECT   29   30   28   77   78                                             
CONECT   30   32   29   31   79                                             
CONECT   31   30   80                                                       
CONECT   32   34   30   33   81                                             
CONECT   33   32   82                                                       
CONECT   34   27   32   35   83                                             
CONECT   35   34   84                                                       
CONECT   36   25   48   37   85                                             
CONECT   37   38   36                                                       
CONECT   38   39   37   86   87                                             
CONECT   39   40   38   88   89                                             
CONECT   40   41   47   39                                                  
CONECT   41   40   42   90                                                  
CONECT   42   41   43   91                                                  
CONECT   43   42   45   44                                                  
CONECT   44   43   92                                                       
CONECT   45   43   47   46                                                  
CONECT   46   45   93                                                       
CONECT   47   45   40   94                                                  
CONECT   48   49   36                                                       
CONECT   49   11   48   50   95                                             
CONECT   50   51   49   96   97                                             
CONECT   51   50   98                                                       
CONECT   52   53    5   99                                                  
CONECT   53   54   52  100                                                  
CONECT   54   53   55    3                                                  
CONECT   55   54  101                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    4                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   27                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   44                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   50                                                            
CONECT   98   51                                                            
CONECT   99   52                                                            
CONECT  100   53                                                            
CONECT  101   55                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  210    0
END

RDKit          3D

101105  0  0  0  0  0  0  0  0999 V2000
    7.7454    1.7138    1.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1091    1.0480    2.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051    0.3817    3.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8285    0.1218    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -0.5489    3.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414   -0.7989    3.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4103   -0.6123    3.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -0.8354    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.6510    3.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -1.2796    2.0203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -1.5437    1.3972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6294   -0.3324    0.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9482    0.7662    1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280    1.9666    1.1168 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1582    1.7582    1.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    2.9174    1.1371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4333    2.5490    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061    3.5823    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    4.0396    2.1025 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3317    5.2179    1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    4.3532    1.9145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3563    5.3145    2.8991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    3.0968    2.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1465    3.4601    1.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.6850   -0.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1573    0.4140   -1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533    1.2157   -0.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4880    0.4904   -0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0237    0.3526   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4990    1.7007   -2.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2793    1.7542   -4.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700    2.8636   -1.8991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8320    4.0209   -2.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    2.4890   -1.6181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6480    3.6278   -1.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -1.9490   -1.1374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6833   -2.3010   -1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -3.4463   -2.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -3.5346   -3.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1468   -2.5590   -5.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -2.7924   -5.9065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7895   -1.8767   -6.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.7229   -7.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2535    0.1835   -8.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006   -0.4764   -6.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881    0.6981   -6.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -1.3986   -5.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -3.0332   -0.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -2.7739    0.4956 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2583   -4.0323    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -5.1501    0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2326   -0.9963    4.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -0.7568    5.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310   -0.0716    4.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6778    0.1562    5.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    2.4291    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826    0.9929    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6181    2.2759    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520    0.4398    1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188   -1.1197    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -0.2667    4.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -1.7473    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -0.0444   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    2.2077    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8101    3.2463    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    1.6456    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    2.3266    2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449    4.4271    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257    3.7317    3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    5.9624    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8649   -0.3471   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -0.1003   -2.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5781    1.8169   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7117   -1.7416   -1.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -3.4167   -3.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5191   -4.3360   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -3.3602   -3.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321   -4.5470   -4.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9266    0.8843   -7.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7576    0.8781   -5.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -1.2233   -4.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5691   -4.2603    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -3.9317    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -5.1539   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258   -1.5462    5.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7937   -1.1035    6.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1583    0.6323    4.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₂₀

Average Mass

786.7330 Da

Monoisotopic Mass

786.25824 Da

IUPAC Name

(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C([H])([H])C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])[C@]([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@@]1([H])O[C@]1([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C35H46O20/c1-48-21-11-15(3-6-18(21)39)4-7-24(42)53-30-23(13-37)52-35(49-9-8-16-2-5-17(38)19(40)10-16)32(55-33-28(46)25(43)20(41)14-50-33)31(30)54-34-29(47)27(45)26(44)22(12-36)51-34/h2-7,10-11,20,22-23,25-41,43-47H,8-9,12-14H2,1H3/b7-4+/t20-,22+,23+,25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+/m0/s1

InChI Key

FDUMKOUWARULGH-ZPPGDJOESA-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
Veronica chionohebe	JEOL database	Taskova, R. M., et al, Chem. Pharm. Bull. 58, 703 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Tyrosol derivative
Phenol ether
Phenoxy compound
Styrene
Anisole
Catechol
Methoxybenzene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organic oxide
Alcohol
Primary alcohol
Carbonyl group
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	-0.23	ALOGPS
logP	-1.2	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.31	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	180.88 m³·mol⁻¹	ChemAxon
Polarizability	77.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31113136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46211760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Taskova, R. M., et al. (2010). Taskova, R. M., et al, Chem. Pharm. Bull. 58, 703 (2010). Chem. Pharm. Bull..

Showing NP-Card for chionoside A (NP0039476)

MOL for NP0039476 (chionoside A)

3D MOL for NP0039476 (chionoside A)

3D SDF for NP0039476 (chionoside A)

3D-SDF for NP0039476 (chionoside A)

PDB for NP0039476 (chionoside A)

3D PDB for NP0039476 (chionoside A)

SMILES for NP0039476 (chionoside A)

INCHI for NP0039476 (chionoside A)

Structure for NP0039476 (chionoside A)

3D Structure for NP0039476 (chionoside A)