NP-MRD: Showing NP-Card for Clathroside C (NP0077929)

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Record Information

Version

2.0

Created at

2022-04-28 23:04:31 UTC

Updated at

2022-04-28 23:04:31 UTC

NP-MRD ID

NP0077929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clathroside C

Description

Clathroside C belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Clathroside C is found in Agelas clathrodes. Based on a literature review very few articles have been published on Clathroside C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201042D          

 46 46  0  0  1  0            999 V2000
    0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    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
   10.7171   -2.0625    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
   12.1460   -2.0625    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
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 18 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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 27  1  1  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 37 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
  4 42  1  1  0  0  0
 42 43  1  0  0  0  0
  3 44  1  6  0  0  0
  2 45  1  1  0  0  0
  1 46  1  6  0  0  0
M  END

     RDKit          3D

122122  0  0  0  0  0  0  0  0999 V2000
   10.8185   -5.4633   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1385   -6.5230   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9383   -5.9508   -0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3759   -4.8614    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2143   -4.2927    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2114   -3.7185    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -3.1356    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306   -2.5535    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8553   -1.9636    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135   -0.8832    1.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    0.2678    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4653    1.3005    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    1.2132   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    0.7838   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    1.7782   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    1.4341    0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488    0.0704    1.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0829    0.1604    2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -0.7867    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9038   -0.3614    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078    0.8702   -0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    1.3440   -0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5500    0.6096   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -0.6818   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -0.4762    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0415   -1.7304    1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1804   -2.3828    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3358   -1.4320    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348   -1.9914   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0651   -3.2384    0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2617   -3.8001   -0.3921 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9836   -4.1919   -1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4583   -2.8892   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    3.2229   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    4.0156    0.0916 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5933    8.1469    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    8.3886    2.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    8.1369   -0.1754 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3161    5.9323   -0.7791 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.5239   -4.9142   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6158   -3.4749    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6606   -2.8969   -0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5876   -3.8942    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136   -2.3263    1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7784    1.9888    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    2.0624    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4691    3.3017   -1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9434    9.1106    0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    7.5631    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    7.6336    3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    9.0461    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4362    7.7359   -0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    7.8250    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681    5.2736   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    6.2346   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 11 12  1  0
 12 13  1  0
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 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
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 23 24  1  0
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 29 30  1  0
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 45 36  1  0
  1 47  1  0
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  1 49  1  0
  2 50  1  0
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  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
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 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 34110  1  0
 34111  1  0
 36112  1  6
 38113  1  6
 39114  1  0
 39115  1  0
 40116  1  0
 41117  1  1
 42118  1  0
 43119  1  6
 44120  1  0
 45121  1  6
 46122  1  0
 16 76  1  0
 17 77  1  1
 18 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  0
 21 84  1  0
 22 85  1  0
 22 86  1  0
 23 87  1  0
 23 88  1  0
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 25 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
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 28 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 31103  1  1
 32104  1  0
 32105  1  0
 32106  1  0
 33107  1  0
 33108  1  0
 33109  1  0
M  END


  Mrv1652304292201042D          

 46 46  0  0  1  0            999 V2000
    0.7145   -4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    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
   10.7171   -2.0625    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
   12.1460   -2.0625    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
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 18 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
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 27  1  1  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 37 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
  4 42  1  1  0  0  0
 42 43  1  0  0  0  0
  3 44  1  6  0  0  0
  2 45  1  1  0  0  0
  1 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0077929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/[C@@H](O)CCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H76O7/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-33(31-45-39-38(44)37(43)36(42)35(30-40)46-39)29-34(41)28-25-22-19-16-13-12-14-17-20-23-26-32(2)3/h29,32,34-44H,4-28,30-31H2,1-3H3/b33-29+/t34-,35+,36+,37-,38+,39+/m0/s1

> <INCHI_KEY>
DOFJJYDUIKJVER-RODKYTLESA-N

> <FORMULA>
C39H76O7

> <MOLECULAR_WEIGHT>
657.03

> <EXACT_MASS>
656.559104787

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.33985105331733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2E,4S)-4-hydroxy-17-methyl-2-tetradecyloctadec-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
10.131395359666666

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.191992837674569

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209579373210342

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8518720501615444

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
190.08390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2E,4S)-4-hydroxy-17-methyl-2-tetradecyloctadec-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000 -10.780   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2    6   46                                                  
CONECT    2    1    3   45                                                  
CONECT    3    2    4   44                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   11                                                            
CONECT   28    9   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42    4   43                                                       
CONECT   43   42                                                            
CONECT   44    3                                                            
CONECT   45    2                                                            
CONECT   46    1                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₇₆O₇

Average Mass

657.0300 Da

Monoisotopic Mass

656.55910 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2E,4S)-4-hydroxy-17-methyl-2-tetradecyloctadec-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5S,6R)-2-{[(2E,4S)-4-hydroxy-17-methyl-2-tetradecyloctadec-2-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/[C@@H](O)CCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C39H76O7/c1-4-5-6-7-8-9-10-11-15-18-21-24-27-33(31-45-39-38(44)37(43)36(42)35(30-40)46-39)29-34(41)28-25-22-19-16-13-12-14-17-20-23-26-32(2)3/h29,32,34-44H,4-28,30-31H2,1-3H3/b33-29+/t34-,35+,36+,37-,38+,39+/m0/s1

InChI Key

DOFJJYDUIKJVER-RODKYTLESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Agelas clathrodes	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Long chain fatty alcohol
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Oxane
Monosaccharide
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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	8.39	ALOGPS
logP	10.13	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	119.61 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	190.08 m³·mol⁻¹	ChemAxon
Polarizability	84.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041449

Chemspider ID

9760276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11585511

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Clathroside C (NP0077929)

MOL for NP0077929 (Clathroside C)

3D MOL for NP0077929 (Clathroside C)

3D SDF for NP0077929 (Clathroside C)

3D-SDF for NP0077929 (Clathroside C)

PDB for NP0077929 (Clathroside C)

3D PDB for NP0077929 (Clathroside C)

SMILES for NP0077929 (Clathroside C)

INCHI for NP0077929 (Clathroside C)

Structure for NP0077929 (Clathroside C)

3D Structure for NP0077929 (Clathroside C)