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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:17:35 UTC

Update Date

2022-03-07 02:57:05 UTC

HMDB ID

HMDB0041599

Secondary Accession Numbers

HMDB41599

Metabolite Identification

Common Name

Neocuscutoside C

Description

Neocuscutoside C belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Based on a literature review very few articles have been published on Neocuscutoside C.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652307201900092D          

 49 56  0  0  0  0            999 V2000
    5.5584   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577    1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    0.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 12  1  1  0  0  0  0
 12  3  2  0  0  0  0
 13  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17  5  2  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 18 16  2  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 19  2  0  0  0  0
 21  6  1  0  0  0  0
 22  9  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
 30 13  1  0  0  0  0
 30 15  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33  6  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40  8  1  0  0  0  0
 40 29  1  0  0  0  0
 41  7  1  0  0  0  0
 41 30  1  0  0  0  0
 42  9  1  0  0  0  0
 42 31  1  0  0  0  0
 43 10  1  0  0  0  0
 43 16  1  0  0  0  0
 44 10  1  0  0  0  0
 44 18  1  0  0  0  0
 45 11  1  0  0  0  0
 45 19  1  0  0  0  0
 46 11  1  0  0  0  0
 46 20  1  0  0  0  0
 47 17  1  0  0  0  0
 47 32  1  0  0  0  0
 48 21  1  0  0  0  0
 48 31  1  0  0  0  0
 49 22  1  0  0  0  0
 49 32  1  0  0  0  0
M  END

HMDB0041599
     RDKit          3D
Neocuscutoside C
 87 94  0  0  0  0  0  0  0  0999 V2000
    5.7597    4.4414    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083    4.4250    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    3.0581    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    2.1377    0.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    0.8418    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -0.0970    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645   -1.0745    1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -2.0933    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.4783    1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -2.0482    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.5337    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.2876    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -3.6485    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -4.4324    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -3.7669    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -2.3679    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -1.6105    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -0.1747    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    0.1329   -0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.1432   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    0.9826   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    0.4862    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7085    1.4019   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9264    1.3076    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0204    2.0841    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9127    3.0174   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106    3.1205   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007    2.3272   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8649    4.1234   -2.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0715    4.8044   -2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7859    3.9491   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020    0.3973    1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    0.3555    1.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    0.7117    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -4.7392    1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -6.0098    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -5.8091    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -1.6095   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.9028   -2.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.3757   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -3.3745   -2.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -2.9314   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -3.0955   -0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    0.7273   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646   -0.5909   -0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    1.4957   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    1.7573   -1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375    2.7405    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0874    3.8004   -0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    4.7845    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3337    5.1871    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    3.1414   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305    0.5979    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -1.5669    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -0.5650    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -2.7746    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -3.1437    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -4.2315    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3063    0.1759    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852   -0.8364   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    0.5832   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    2.0653   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -0.5273   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0432    0.5859    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9526    1.9815    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6264    4.9755   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -0.5202    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    1.2030    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.7263    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -6.4224   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -6.7415    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.5160   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -1.2020   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -1.6772   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -4.1362   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -3.9651    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -3.6079    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587    1.1673   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -0.9410   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    0.8100    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1634    1.3191   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5187    2.6661    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    3.6094   -0.0891 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
 15 35  1  0
 35 36  1  0
 36 37  1  0
 10 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  5 44  1  0
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 46 47  1  0
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 48 49  1  0
 48  3  1  0
 42  8  1  0
 17 12  1  0
 34 18  1  0
 37 14  1  0
 34 21  1  0
 28 23  1  0
 31 26  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  5 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
 10 58  1  0
 13 59  1  0
 16 60  1  0
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 42 80  1  0
 43 81  1  0
 44 82  1  0
 45 83  1  0
 46 84  1  0
 47 85  1  0
 48 86  1  0
 49 87  1  0
M  END

  Mrv1652307201900092D          

 49 56  0  0  0  0            999 V2000
    5.5584   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729   -0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2729    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569   -0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9279    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    0.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 12  1  1  0  0  0  0
 12  3  2  0  0  0  0
 13  4  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 17  5  2  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 18 16  2  0  0  0  0
 19  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 19  2  0  0  0  0
 21  6  1  0  0  0  0
 22  9  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
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 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
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 30 15  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33  6  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40  8  1  0  0  0  0
 40 29  1  0  0  0  0
 41  7  1  0  0  0  0
 41 30  1  0  0  0  0
 42  9  1  0  0  0  0
 42 31  1  0  0  0  0
 43 10  1  0  0  0  0
 43 16  1  0  0  0  0
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 46 20  1  0  0  0  0
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 48 21  1  0  0  0  0
 48 31  1  0  0  0  0
 49 22  1  0  0  0  0
 49 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041599

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5,14-15,21-39H,6-11H2

> <INCHI_KEY>
YIGQNWGFLQZODP-UHFFFAOYSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.639

> <EXACT_MASS>
694.210899764

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.69265112241266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-1.8957694033333334

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.428121564874115

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905290325912652

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
233.9099999999999

> <JCHEM_REFRACTIVITY>
156.28439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041599
     RDKit          3D
Neocuscutoside C
 87 94  0  0  0  0  0  0  0  0999 V2000
    5.7597    4.4414    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083    4.4250    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    3.0581    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    2.1377    0.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    0.8418    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -0.0970    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645   -1.0745    1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -2.0933    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.4783    1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -2.0482    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.5337    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.2876    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -3.6485    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -4.4324    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -3.7669    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3597   -1.6105    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1843    0.1329   -0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2464    0.9826   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7085    1.4019   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0874    3.8004   -0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1418   -4.2315    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3063    0.1759    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5228    0.5832   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    2.0653   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -0.5273   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0432    0.5859    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      10.376  -0.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.709  -1.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.709   1.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.533   8.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.865  -0.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.375   3.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.865   9.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.413  -0.129   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.376   0.641   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.635   0.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.605   1.929   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.043  -0.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.043   0.641   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.200   9.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.200  10.543   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198   9.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.866  11.313   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.532  10.543   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.042   1.411   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.532   9.003   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.867   9.003   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.533  11.313   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.198  10.543   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.866  12.853   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.530   9.003   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.199  11.313   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.881   2.943   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.359  -0.229   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.199   8.233   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.508  -1.375   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.508   1.117   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.866   8.233   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       6.531   6.693   0.000  0.00  0.00           O+0
CONECT    1    2   12                                                       
CONECT    2    1   16                                                       
CONECT    3   12   18                                                       
CONECT    4   13   19                                                       
CONECT    5   17   20                                                       
CONECT    6   21   33                                                       
CONECT    7   14   41                                                       
CONECT    8   15   40                                                       
CONECT    9   22   42                                                       
CONECT   10   43   44                                                       
CONECT   11   45   46                                                       
CONECT   12    1    3   29                                                  
CONECT   13    4   17   30                                                  
CONECT   14    7   15   29                                                  
CONECT   15    8   14   30                                                  
CONECT   16    2   18   43                                                  
CONECT   17    5   13   47                                                  
CONECT   18    3   16   44                                                  
CONECT   19    4   20   45                                                  
CONECT   20    5   19   46                                                  
CONECT   21    6   23   48                                                  
CONECT   22    9   24   49                                                  
CONECT   23   21   25   34                                                  
CONECT   24   22   26   35                                                  
CONECT   25   23   27   36                                                  
CONECT   26   24   28   37                                                  
CONECT   27   25   31   38                                                  
CONECT   28   26   32   39                                                  
CONECT   29   12   14   40                                                  
CONECT   30   13   15   41                                                  
CONECT   31   27   42   48                                                  
CONECT   32   28   47   49                                                  
CONECT   33    6                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40    8   29                                                       
CONECT   41    7   30                                                       
CONECT   42    9   31                                                       
CONECT   43   10   16                                                       
CONECT   44   10   18                                                       
CONECT   45   11   19                                                       
CONECT   46   11   20                                                       
CONECT   47   17   32                                                       
CONECT   48   21   31                                                       
CONECT   49   22   32                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

COMPND    HMDB0041599
HETATM    1  O1  UNL     1       5.760   4.441   2.085  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.608   4.425   0.699  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.892   3.058   0.107  1.00  0.00           C  
HETATM    4  O2  UNL     1       5.019   2.138   0.645  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.473   0.842   0.583  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.482  -0.097   0.376  1.00  0.00           O  
HETATM    7  C4  UNL     1       4.464  -1.075   1.370  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.358  -2.093   1.106  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.133  -1.478   1.092  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.294  -2.048   0.112  1.00  0.00           C  
HETATM   11  O5  UNL     1       0.025  -1.534   0.275  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.105  -2.288   0.469  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.045  -3.649   0.516  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.190  -4.432   0.713  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.385  -3.767   0.859  1.00  0.00           C  
HETATM   16  C11 UNL     1      -3.467  -2.368   0.814  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.360  -1.610   0.624  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.316  -0.175   0.539  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.184   0.133  -0.864  1.00  0.00           O  
HETATM   20  C14 UNL     1      -3.515   0.143  -1.308  1.00  0.00           C  
HETATM   21  C15 UNL     1      -4.246   0.983  -0.288  1.00  0.00           C  
HETATM   22  C16 UNL     1      -5.571   0.486   0.131  1.00  0.00           C  
HETATM   23  C17 UNL     1      -6.709   1.402  -0.272  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.926   1.308   0.389  1.00  0.00           C  
HETATM   25  C19 UNL     1      -9.020   2.084   0.096  1.00  0.00           C  
HETATM   26  C20 UNL     1      -8.913   3.017  -0.917  1.00  0.00           C  
HETATM   27  C21 UNL     1      -7.711   3.121  -1.580  1.00  0.00           C  
HETATM   28  C22 UNL     1      -6.601   2.327  -1.276  1.00  0.00           C  
HETATM   29  O7  UNL     1      -7.865   4.123  -2.542  1.00  0.00           O  
HETATM   30  C23 UNL     1      -9.071   4.804  -2.351  1.00  0.00           C  
HETATM   31  O8  UNL     1      -9.786   3.949  -1.472  1.00  0.00           O  
HETATM   32  O9  UNL     1      -5.602   0.397   1.492  1.00  0.00           O  
HETATM   33  C24 UNL     1      -4.353   0.355   1.980  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.393   0.712   0.944  1.00  0.00           C  
HETATM   35  O10 UNL     1      -4.366  -4.739   1.041  1.00  0.00           O  
HETATM   36  C26 UNL     1      -3.788  -6.010   0.800  1.00  0.00           C  
HETATM   37  O11 UNL     1      -2.394  -5.809   0.799  1.00  0.00           O  
HETATM   38  C27 UNL     1       1.906  -1.609  -1.221  1.00  0.00           C  
HETATM   39  O12 UNL     1       0.988  -1.903  -2.228  1.00  0.00           O  
HETATM   40  C28 UNL     1       3.189  -2.376  -1.396  1.00  0.00           C  
HETATM   41  O13 UNL     1       2.936  -3.374  -2.347  1.00  0.00           O  
HETATM   42  C29 UNL     1       3.651  -2.931  -0.095  1.00  0.00           C  
HETATM   43  O14 UNL     1       5.037  -3.096  -0.176  1.00  0.00           O  
HETATM   44  C30 UNL     1       6.414   0.727  -0.627  1.00  0.00           C  
HETATM   45  O15 UNL     1       6.765  -0.591  -0.830  1.00  0.00           O  
HETATM   46  C31 UNL     1       7.705   1.496  -0.359  1.00  0.00           C  
HETATM   47  O16 UNL     1       8.275   1.757  -1.597  1.00  0.00           O  
HETATM   48  C32 UNL     1       7.337   2.740   0.379  1.00  0.00           C  
HETATM   49  O17 UNL     1       8.087   3.800  -0.177  1.00  0.00           O  
HETATM   50  H1  UNL     1       6.664   4.785   2.342  1.00  0.00           H  
HETATM   51  H2  UNL     1       4.605   4.810   0.403  1.00  0.00           H  
HETATM   52  H3  UNL     1       6.334   5.187   0.308  1.00  0.00           H  
HETATM   53  H4  UNL     1       5.730   3.141  -0.982  1.00  0.00           H  
HETATM   54  H5  UNL     1       6.031   0.598   1.512  1.00  0.00           H  
HETATM   55  H6  UNL     1       5.450  -1.567   1.455  1.00  0.00           H  
HETATM   56  H7  UNL     1       4.252  -0.565   2.330  1.00  0.00           H  
HETATM   57  H8  UNL     1       3.375  -2.775   2.003  1.00  0.00           H  
HETATM   58  H9  UNL     1       1.403  -3.144   0.122  1.00  0.00           H  
HETATM   59  H10 UNL     1      -0.142  -4.231   0.409  1.00  0.00           H  
HETATM   60  H11 UNL     1      -4.468  -1.995   0.931  1.00  0.00           H  
HETATM   61  H12 UNL     1      -1.306   0.176   0.946  1.00  0.00           H  
HETATM   62  H13 UNL     1      -3.985  -0.836  -1.348  1.00  0.00           H  
HETATM   63  H14 UNL     1      -3.523   0.583  -2.325  1.00  0.00           H  
HETATM   64  H15 UNL     1      -4.219   2.065  -0.544  1.00  0.00           H  
HETATM   65  H16 UNL     1      -5.824  -0.527  -0.304  1.00  0.00           H  
HETATM   66  H17 UNL     1      -8.043   0.586   1.186  1.00  0.00           H  
HETATM   67  H18 UNL     1      -9.953   1.981   0.634  1.00  0.00           H  
HETATM   68  H19 UNL     1      -5.681   2.445  -1.832  1.00  0.00           H  
HETATM   69  H20 UNL     1      -8.932   5.818  -1.916  1.00  0.00           H  
HETATM   70  H21 UNL     1      -9.626   4.975  -3.310  1.00  0.00           H  
HETATM   71  H22 UNL     1      -4.085  -0.520   2.615  1.00  0.00           H  
HETATM   72  H23 UNL     1      -4.281   1.203   2.775  1.00  0.00           H  
HETATM   73  H24 UNL     1      -2.876   1.726   1.212  1.00  0.00           H  
HETATM   74  H25 UNL     1      -4.064  -6.422  -0.178  1.00  0.00           H  
HETATM   75  H26 UNL     1      -4.097  -6.741   1.568  1.00  0.00           H  
HETATM   76  H27 UNL     1       2.059  -0.516  -1.239  1.00  0.00           H  
HETATM   77  H28 UNL     1       0.948  -1.202  -2.918  1.00  0.00           H  
HETATM   78  H29 UNL     1       3.917  -1.677  -1.860  1.00  0.00           H  
HETATM   79  H30 UNL     1       2.455  -4.136  -1.978  1.00  0.00           H  
HETATM   80  H31 UNL     1       3.255  -3.965   0.093  1.00  0.00           H  
HETATM   81  H32 UNL     1       5.337  -3.608   0.629  1.00  0.00           H  
HETATM   82  H33 UNL     1       5.859   1.167  -1.478  1.00  0.00           H  
HETATM   83  H34 UNL     1       6.433  -0.941  -1.690  1.00  0.00           H  
HETATM   84  H35 UNL     1       8.341   0.810   0.267  1.00  0.00           H  
HETATM   85  H36 UNL     1       9.163   1.319  -1.681  1.00  0.00           H  
HETATM   86  H37 UNL     1       7.519   2.666   1.464  1.00  0.00           H  
HETATM   87  H38 UNL     1       9.057   3.609  -0.089  1.00  0.00           H  
CONECT    1    2   50
CONECT    2    3   51   52
CONECT    3    4   48   53
CONECT    4    5
CONECT    5    6   44   54
CONECT    6    7
CONECT    7    8   55   56
CONECT    8    9   42   57
CONECT    9   10
CONECT   10   11   38   58
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   59
CONECT   14   15   15   37
CONECT   15   16   35
CONECT   16   17   17   60
CONECT   17   18
CONECT   18   19   34   61
CONECT   19   20
CONECT   20   21   62   63
CONECT   21   22   34   64
CONECT   22   23   32   65
CONECT   23   24   24   28
CONECT   24   25   66
CONECT   25   26   26   67
CONECT   26   27   31
CONECT   27   28   28   29
CONECT   28   68
CONECT   29   30
CONECT   30   31   69   70
CONECT   32   33
CONECT   33   34   71   72
CONECT   34   73
CONECT   35   36
CONECT   36   37   74   75
CONECT   38   39   40   76
CONECT   39   77
CONECT   40   41   42   78
CONECT   41   79
CONECT   42   43   80
CONECT   43   81
CONECT   44   45   46   82
CONECT   45   83
CONECT   46   47   48   84
CONECT   47   85
CONECT   48   49   86
CONECT   49   87
END

HMDB0041599
     RDKit          3D
Neocuscutoside C
 87 94  0  0  0  0  0  0  0  0999 V2000
    5.7597    4.4414    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083    4.4250    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    3.0581    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    2.1377    0.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    0.8418    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4819   -0.0970    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645   -1.0745    1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -2.0933    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1326   -1.4783    1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -2.0482    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -1.5337    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -2.2876    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -3.6485    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -4.4324    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -3.7669    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -2.3679    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -1.6105    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160   -0.1747    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1843    0.1329   -0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    0.1432   -1.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    0.9826   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    0.4862    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7085    1.4019   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9264    1.3076    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0204    2.0841    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9127    3.0174   -0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106    3.1205   -1.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007    2.3272   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8649    4.1234   -2.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0715    4.8044   -2.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7859    3.9491   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6020    0.3973    1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    0.3555    1.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3931    0.7117    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661   -4.7392    1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -6.0098    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -5.8091    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -1.6095   -1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.9028   -2.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.3757   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -3.3745   -2.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -2.9314   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -3.0955   -0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    0.7273   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646   -0.5909   -0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    1.4957   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2753    1.7573   -1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375    2.7405    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0874    3.8004   -0.1767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6638    4.7845    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045    4.8104    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3337    5.1871    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    3.1414   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305    0.5979    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -1.5669    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522   -0.5650    2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -2.7746    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -3.1437    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1418   -4.2315    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -1.9954    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    0.1759    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852   -0.8364   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    0.5832   -2.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    2.0653   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -0.5273   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0432    0.5859    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9526    1.9815    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6806    2.4445   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9324    5.8177   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6264    4.9755   -3.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -0.5202    2.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    1.2030    2.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.7263    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638   -6.4224   -0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -6.7415    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -0.5160   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -1.2020   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169   -1.6772   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -4.1362   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -3.9651    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -3.6079    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8587    1.1673   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332   -0.9410   -1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    0.8100    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1634    1.3191   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5187    2.6661    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    3.6094   -0.0891 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 15 16  1  0
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  1 50  1  0
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 46 84  1  0
 47 85  1  0
 48 86  1  0
 49 87  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-Epimer, O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside]	HMDB
Justisolin	HMDB

Chemical Formula

C₃₂H₃₈O₁₇

Average Molecular Weight

694.639

Monoisotopic Molecular Weight

694.210899764

IUPAC Name

2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[6-({6-[4-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxol-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H38O17/c33-6-21-23(34)25(36)27(38)31(48-21)42-9-22-24(35)26(37)28(39)32(49-22)47-17-5-20-19(45-11-46-20)4-13(17)30-15-8-40-29(14(15)7-41-30)12-1-2-16-18(3-12)44-10-43-16/h1-5,14-15,21-39H,6-11H2

InChI Key

YIGQNWGFLQZODP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Phenolic glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzodioxole
Furofuran
Benzenoid
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0041599)
Cytoplasm (HMDB: HMDB0041599)

Source

Exogenous

Exogenous (HMDB: HMDB0041599)

Food

Food (HMDB: HMDB0041599)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041599)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.94 g/L	ALOGPS
logP	-0.29	ALOGPS
logP	-1.9	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	233.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.28 m³·mol⁻¹	ChemAxon
Polarizability	68.69 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	253.446	31661259
DarkChem	[M-H]-	241.806	31661259
DeepCCS	[M+H]+	241.968	30932474
DeepCCS	[M-H]-	240.026	30932474
DeepCCS	[M-2H]-	273.265	30932474
DeepCCS	[M+Na]+	247.709	30932474
AllCCS	[M+H]+	245.8	32859911
AllCCS	[M+H-H2O]+	245.2	32859911
AllCCS	[M+NH4]+	246.3	32859911
AllCCS	[M+Na]+	246.4	32859911
AllCCS	[M-H]-	236.2	32859911
AllCCS	[M+Na-2H]-	239.4	32859911
AllCCS	[M+HCOO]-	243.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neocuscutoside C	OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	5680.2	Standard polar	33892256
Neocuscutoside C	OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	5208.8	Standard non polar	33892256
Neocuscutoside C	OCC1OC(OCC2OC(OC3=CC4=C(OCO4)C=C3C3OCC4C3COC4C3=CC4=C(OCO4)C=C3)C(O)C(O)C2O)C(O)C(O)C1O	6056.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-2642019000-2dc4bb74467f298d8b77	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neocuscutoside C GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 10V, Positive-QTOF	splash10-00fr-0119017000-485be5b20ad3042732a0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 20V, Positive-QTOF	splash10-00di-0139010000-43d5aae6a27feb65ed3a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 40V, Positive-QTOF	splash10-0uk9-2923000000-dfc0eb736c6b80147082	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 10V, Negative-QTOF	splash10-00mo-1516029000-45611b932077e2396e04	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 20V, Negative-QTOF	splash10-016r-2519003000-950fbf514ed01b137696	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 40V, Negative-QTOF	splash10-014r-2629000000-1974e3627494fd0de1d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 10V, Negative-QTOF	splash10-0006-0001009000-0a379e1162f84a18c07f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 20V, Negative-QTOF	splash10-0006-1002029000-56f6195343285c133314	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 40V, Negative-QTOF	splash10-00kf-3139001000-bdf432acb09352bc94d3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 10V, Positive-QTOF	splash10-0002-0002029000-d87ccddd6737935f68c0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 20V, Positive-QTOF	splash10-006t-1415049000-a1540f3c882ccf7b50ef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neocuscutoside C 40V, Positive-QTOF	splash10-00xs-5849023000-425e34564c95817627f5	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

610

FooDB ID

FDB021750

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

131801689

PDB ID

Not Available

ChEBI ID

169147

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Neocuscutoside C (HMDB0041599)

MOL for HMDB0041599 (Neocuscutoside C)

3D MOL for HMDB0041599 (Neocuscutoside C)

3D SDF for HMDB0041599 (Neocuscutoside C)

3D-SDF for HMDB0041599 (Neocuscutoside C)

PDB for HMDB0041599 (Neocuscutoside C)

3D PDB for HMDB0041599 (Neocuscutoside C)

SMILES for HMDB0041599 (Neocuscutoside C)

INCHI for HMDB0041599 (Neocuscutoside C)

Structure for HMDB0041599 (Neocuscutoside C)

3D Structure for HMDB0041599 (Neocuscutoside C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra