NP-MRD: Showing NP-Card for purginoside ii (NP0206448)

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Record Information

Version

1.0

Created at

2022-09-05 02:42:12 UTC

Updated at

2022-09-05 02:42:12 UTC

NP-MRD ID

NP0206448

Secondary Accession Numbers

None

Natural Product Identification

Common Name

purginoside ii

Description

Purginoside II 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. purginoside ii is found in Ipomoea purga. Based on a literature review very few articles have been published on Purginoside II.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052204422D          

 97103  0  0  1  0            999 V2000
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2369   -5.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224   -5.0406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0960   -5.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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M  END


  Mrv1652309052204422D          

 97103  0  0  1  0            999 V2000
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0960   -5.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 31 32  1  0  0  0  0
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 32 38  1  0  0  0  0
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 51 52  1  6  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
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 59 60  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0206448

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C71H114O26/c1-8-11-14-15-17-21-30-37-50(75)93-66-65(97-67-56(81)54(79)53(78)47(40-72)89-67)61(95-68-58(83)62(91-51(76)39-38-45-31-26-23-27-32-45)60(43(6)85-68)90-48(73)35-25-13-10-3)44(7)87-71(66)94-59-42(5)86-70-64(57(59)82)92-49(74)36-29-22-19-16-18-20-28-34-46(33-24-12-9-2)88-69-63(96-70)55(80)52(77)41(4)84-69/h23,26-27,31-32,38-39,41-44,46-47,52-72,77-83H,8-22,24-25,28-30,33-37,40H2,1-7H3/b39-38+/t41-,42+,43+,44+,46+,47-,52+,53-,54+,55+,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+/m1/s1

> <INCHI_KEY>
MGJQNRHGDBVBKJ-KJRQEDIZSA-N

> <FORMULA>
C71H114O26

> <MOLECULAR_WEIGHT>
1383.667

> <EXACT_MASS>
1382.759833791

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
211

> <JCHEM_AVERAGE_POLARIZABILITY>
152.22818328717418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-5-(hexanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl decanoate

> <JCHEM_LOGP>
10.630696896333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.318228274836226

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.864123971054633

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653544734

> <JCHEM_POLAR_SURFACE_AREA>
359.34000000000003

> <JCHEM_REFRACTIVITY>
344.28710000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5S,6S)-5-(hexanoyloxy)-3-hydroxy-6-methyl-4-{[(2E)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0^{3,8}]hexacosan-6-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.004 -16.940   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      17.338 -19.250   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.006 -21.560   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      25.340 -23.870   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.340 -20.790   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      28.007 -19.250   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      29.341 -23.100   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      28.007 -25.410   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.007 -26.950   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.341 -29.260   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.675 -31.570   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.340 -30.030   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339 -30.800   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.005 -30.030   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      20.005 -25.410   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      22.673 -25.410   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      20.005 -23.870   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      21.339 -18.480   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      24.006 -13.860   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      25.340 -11.550   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      24.709 -10.179   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      23.375  -9.409   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      25.340 -10.010   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      20.712 -10.913   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   85                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   51                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   50                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   22   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   32   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   20   51                                                  
CONECT   51   50   16   52                                                  
CONECT   52   51                                                            
CONECT   53   14   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   85                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   83                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   71                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71   62   72   83                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   82                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   77                                                       
CONECT   83   71   58   84                                                  
CONECT   84   83                                                            
CONECT   85   56   13   86                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88   96                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   92                                                  
CONECT   90   89   91                                                       
CONECT   91   90                                                            
CONECT   92   89   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   87   97                                                  
CONECT   97   96                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  206    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₁H₁₁₄O₂₆

Average Mass

1383.6670 Da

Monoisotopic Mass

1382.75983 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@H]3O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]3[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C71H114O26/c1-8-11-14-15-17-21-30-37-50(75)93-66-65(97-67-56(81)54(79)53(78)47(40-72)89-67)61(95-68-58(83)62(91-51(76)39-38-45-31-26-23-27-32-45)60(43(6)85-68)90-48(73)35-25-13-10-3)44(7)87-71(66)94-59-42(5)86-70-64(57(59)82)92-49(74)36-29-22-19-16-18-20-28-34-46(33-24-12-9-2)88-69-63(96-70)55(80)52(77)41(4)84-69/h23,26-27,31-32,38-39,41-44,46-47,52-72,77-83H,8-22,24-25,28-30,33-37,40H2,1-7H3/b39-38+/t41-,42+,43+,44+,46+,47-,52+,53-,54+,55+,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+/m1/s1

InChI Key

MGJQNRHGDBVBKJ-KJRQEDIZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea purga	LOTUS Database	35616633

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
Fatty acyl glycoside
Macrolide
Tetracarboxylic acid or derivatives
Alkyl glycoside
Cinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
Glycosyl compound
Styrene
Fatty acid ester
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Acetal
Polyol
Carboxylic acid derivative
Oxacycle
Carbonyl group
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oligosaccharide (CHEBI:67580 )

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

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

29418291

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for purginoside ii (NP0206448)

MOL for NP0206448 (purginoside ii)

3D MOL for NP0206448 (purginoside ii)

3D SDF for NP0206448 (purginoside ii)

3D-SDF for NP0206448 (purginoside ii)

PDB for NP0206448 (purginoside ii)

3D PDB for NP0206448 (purginoside ii)

SMILES for NP0206448 (purginoside ii)

INCHI for NP0206448 (purginoside ii)

Structure for NP0206448 (purginoside ii)

3D Structure for NP0206448 (purginoside ii)