NP-MRD: Showing NP-Card for 6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate (NP0322592)

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Record Information

Version

2.0

Created at

2022-09-12 01:26:57 UTC

Updated at

2022-09-12 01:26:58 UTC

NP-MRD ID

NP0322592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate

Description

6-Methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate 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. 6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate is found in Ipomoea pes-caprae. 6-Methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191513142D          

 79 84  0  0  0  0            999 V2000
    8.6155   -2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4081   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7952   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3897   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1823   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7768   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5694   -2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1639   -3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9566   -3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5510   -3.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5418   -2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3437   -3.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9381   -4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9289   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3253   -4.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1271   -5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7216   -5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5430   -6.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9789   -6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5903   -5.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8034   -6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2394   -5.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1921   -6.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0166   -6.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7561   -7.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9316   -7.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3596   -8.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6174   -7.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5291   -8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7746   -8.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9319  -10.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8436  -10.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3529   -7.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7584   -7.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3621   -5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3529   -4.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0425   -3.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   -5.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7400   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3345   -5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.3345   -2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9289   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5234   -0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3160   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9105   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5142    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3068    0.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9197    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179    1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1271    0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5326    1.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1455   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5510   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7492   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5418    0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7400    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2467    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1455    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3437    2.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3529    1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3621    0.2708    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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
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 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 16 50  1  0  0  0  0
 50 51  1  0  0  0  0
 20 51  1  0  0  0  0
 51 52  1  0  0  0  0
 14 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
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M  END

     RDKit          3D

177182  0  0  0  0  0  0  0  0999 V2000
    7.4481    3.2929   -2.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0821    1.9349   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404    2.0422   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7133   -0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    2.7971    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    3.4624   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    3.8065    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    2.7879    1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    2.0404    2.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    1.0516    3.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.3461    4.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3221   -1.1057    3.6176 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7145   -1.7732    1.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9227   -0.1826    0.0534 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3589   -1.0416   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6380   -2.1385   -2.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9745    4.2672   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507    3.1801   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6403    3.0724    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041    1.9513    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    0.6417    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -0.4893    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3782   -3.1971    7.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -2.1428    8.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0127   -2.0790    9.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -0.8152    8.1050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9815   -0.4743    7.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191513142D          

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   13.9658   -7.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713   -6.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5694   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3621   -5.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3529   -4.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0425   -3.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   -5.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7400   -4.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3345   -5.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1363   -6.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3345   -2.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5326   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3253   -1.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9381   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1363   -0.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9289   -0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5234   -0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3160   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9105   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5142    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3068    0.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9197    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179    1.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1271    0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5326    1.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1455   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5510   -0.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7492   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5418    0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7400    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2467    1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1455    1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3437    2.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3529    1.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7584    1.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1547    0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3621    0.2708    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
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 16 50  1  0  0  0  0
 50 51  1  0  0  0  0
 20 51  1  0  0  0  0
 51 52  1  0  0  0  0
 14 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 58 66  1  0  0  0  0
 66 67  1  0  0  0  0
 56 68  1  0  0  0  0
 13 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 70 78  1  0  0  0  0
 78 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC2C3O)OC(C)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H98O23/c1-8-10-12-13-15-19-24-28-36(58)75-51-50(79-53-44(66)41(63)38(60)30(4)69-53)47(76-52-43(65)40(62)37(59)29(3)68-52)33(7)72-56(51)77-46-32(6)71-54-45(67)48(46)74-35(57)27-23-20-17-14-16-18-22-26-34(25-21-11-9-2)73-55-49(78-54)42(64)39(61)31(5)70-55/h29-34,37-56,59-67H,8-28H2,1-7H3

> <INCHI_KEY>
FRUKYYWENNHFFD-UHFFFAOYSA-N

> <FORMULA>
C56H98O23

> <MOLECULAR_WEIGHT>
1139.377

> <EXACT_MASS>
1138.649889416

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
125.26514307468854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
6.168348892666668

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.185266193213605

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755159205913742

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826090014517

> <JCHEM_POLAR_SURFACE_AREA>
326.97

> <JCHEM_REFRACTIVITY>
275.59430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      16.082  -3.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.562  -3.552   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.151  -4.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.261  -5.261   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.740  -4.834   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.850  -5.901   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.330  -5.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.439  -6.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.919  -6.115   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      29.029  -7.183   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      28.289  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.768  -4.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.878  -5.261   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      30.508  -6.756   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      31.618  -7.823   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.097  -7.396   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.467  -5.901   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      34.207  -8.464   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      33.837  -9.959   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      34.947 -11.027   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      34.614 -12.679   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.427 -11.371   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      34.702 -10.013   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      36.966 -11.422   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      37.780 -10.115   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      37.692 -12.781   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.231 -12.832   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      36.878 -14.088   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      35.339 -14.037   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      34.271 -15.147   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      32.886 -14.474   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.721 -16.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.313 -16.628   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.148 -18.159   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.739 -18.782   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.575 -20.313   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.248 -14.871   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      30.138 -13.803   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.659 -14.230   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.549 -13.162   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      26.069 -13.590   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.960 -12.522   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.330 -11.027   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.809 -10.600   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      27.179  -9.105   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.659  -8.678   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      28.079  -7.251   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      29.768  -9.745   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      31.248  -9.318   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      32.358 -10.386   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      31.988 -11.881   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      32.358  -4.834   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      32.728  -3.339   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.207  -2.912   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      31.618  -2.271   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      31.988  -0.776   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      33.467  -0.349   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      34.577  -1.417   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      36.057  -0.989   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.166  -2.057   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      36.427   0.505   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      37.906   0.933   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      35.317   1.573   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      35.687   3.068   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      33.837   1.146   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      32.728   2.214   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      30.138  -2.698   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      29.029  -1.630   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      29.398  -0.135   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      30.878   0.292   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      31.248   1.787   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      32.194   3.002   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.138   2.855   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      30.508   4.350   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      28.659   2.427   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      27.549   3.495   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      28.289   0.933   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      26.809   0.505   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   68                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   50                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   51                                                  
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   16   51                                                  
CONECT   51   50   20   52                                                  
CONECT   52   51                                                            
CONECT   53   14   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   68                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   66                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   58   67                                                  
CONECT   67   66                                                            
CONECT   68   56   13   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   78                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   70   79                                                  
CONECT   79   78                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

View in JSmol

Synonyms

Value	Source
6-Methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0,]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoic acid	Generator
6-Methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoic acid	Generator

Chemical Formula

C₅₆H₉₈O₂₃

Average Mass

1139.3770 Da

Monoisotopic Mass

1138.64989 Da

IUPAC Name

6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate

Traditional Name

6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(O)C(O)C(C)OC4OC(CCCCC)CCCCCCCCCC(=O)OC2C3O)OC(C)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C56H98O23/c1-8-10-12-13-15-19-24-28-36(58)75-51-50(79-53-44(66)41(63)38(60)30(4)69-53)47(76-52-43(65)40(62)37(59)29(3)68-52)33(7)72-56(51)77-46-32(6)71-54-45(67)48(46)74-35(57)27-23-20-17-14-16-18-22-26-34(25-21-11-9-2)73-55-49(78-54)42(64)39(61)31(5)70-55/h29-34,37-56,59-67H,8-28H2,1-7H3

InChI Key

FRUKYYWENNHFFD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea pes-caprae	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
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.8	ALOGPS
logP	6.17	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	326.97 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	275.59 m³·mol⁻¹	ChemAxon
Polarizability	125.27 Å³	ChemAxon
Number of Rings	6	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

73315860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate (NP0322592)

MOL for NP0322592 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate)

3D MOL for NP0322592 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate)

3D SDF for NP0322592 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate)

3D-SDF for NP0322592 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate)

PDB for NP0322592 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate)

3D PDB for NP0322592 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate)

SMILES for NP0322592 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate)

INCHI for NP0322592 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate)

Structure for NP0322592 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate)

3D Structure for NP0322592 (6-methyl-2-({4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl}oxy)-4,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl decanoate)