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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:00:53 UTC

Update Date

2021-09-24 03:00:54 UTC

HMDB ID

HMDB0303582

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nonioside B

Description

Nonioside B 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. Based on a literature review very few articles have been published on Nonioside B.

Structure

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


  Mrv1533007131513522D          

 58 60  0  0  1  0            999 V2000
    1.4289    5.7750    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  8  1  6  0  0  0
 12  9  1  1  0  0  0
 13 10  1  1  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 14  2  0  0  0  0
 15 30  1  1  0  0  0
 16 31  1  6  0  0  0
 17 32  1  6  0  0  0
 18 33  1  1  0  0  0
 19 34  1  1  0  0  0
 20 35  1  6  0  0  0
 21 36  1  1  0  0  0
 22 37  1  1  0  0  0
 38 10  1  0  0  0  0
 24 38  1  6  0  0  0
 39 11  1  0  0  0  0
 39 24  1  0  0  0  0
 40 12  1  0  0  0  0
 40 25  1  0  0  0  0
 41 13  1  0  0  0  0
 41 26  1  0  0  0  0
 42 14  1  0  0  0  0
 26 42  1  1  0  0  0
 23 43  1  6  0  0  0
 25 43  1  1  0  0  0
 11 44  1  1  0  0  0
 12 45  1  6  0  0  0
 13 46  1  6  0  0  0
 15 47  1  6  0  0  0
 16 48  1  1  0  0  0
 17 49  1  1  0  0  0
 18 50  1  1  0  0  0
 19 51  1  6  0  0  0
 20 52  1  6  0  0  0
 21 53  1  6  0  0  0
 22 54  1  1  0  0  0
 23 55  1  1  0  0  0
 24 56  1  1  0  0  0
 25 57  1  6  0  0  0
 26 58  1  6  0  0  0
M  END

HMDB0303582
     RDKit          3D
Nonioside B
 89 91  0  0  0  0  0  0  0  0999 V2000
   -7.6640   -2.9743   -2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4865   -2.8244   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -3.7504   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774   -3.4416   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787   -2.0143   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -1.8606    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.5479    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.2044   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   -0.2727   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.1898    0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    0.5250    0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6996   -0.4361    0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.3037   -0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8652   -1.2653    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.1604   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -2.0296    0.1042 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1244   -1.2632    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492   -2.1714    1.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0998   -1.3810    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -2.2569    2.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320   -3.1442    0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3317   -4.0359    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134   -3.8423   -0.6120 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1780   -4.2952   -1.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698   -2.8595   -1.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4041   -3.4756   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.0544   -0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0605    1.2147   -1.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.2058    0.0221 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2029    3.2162    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    1.8386    0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7378    2.8170    0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    3.3781    1.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5251    3.2460    1.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    3.9709    1.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1423    3.1198    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    4.0717   -0.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    4.9841    0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3098    5.9309   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    5.7627    1.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8982    6.6869    0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    4.8068    1.9452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7762    5.0910    3.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759   -1.9836   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827   -3.7350   -3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6887   -3.3531   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2574   -1.7859   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4130   -3.1247   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6688   -4.7759   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0354   -3.7061   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2905   -1.2779   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6743    0.2606    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1775    0.4938   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.6801   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.8467    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -2.2849    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -2.6392    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4204   -2.6591    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6358   -0.9400    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818   -0.5836    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534   -1.8999    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1881   -2.5436   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6092   -4.7278    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   -4.7128   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706   -4.8930   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -2.1633   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -3.0075   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    1.1205    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.8060   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    2.5867   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    4.0501    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    1.7161    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    2.8060    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    4.5349    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    2.4521   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    2.6302    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    4.3745   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    4.5133   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    6.6677   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    6.3120    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    6.6448    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    4.9790    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    4.3059    3.8687 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 31 11  1  0
 42 33  1  0
 25 16  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
 11 59  1  6
 13 60  1  6
 14 61  1  0
 14 62  1  0
 16 63  1  1
 18 64  1  1
 19 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  6
 22 69  1  0
 23 70  1  1
 24 71  1  0
 25 72  1  6
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 27 74  1  1
 28 75  1  0
 29 76  1  6
 30 77  1  0
 31 78  1  1
 33 79  1  1
 35 80  1  1
 36 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  6
 39 85  1  0
 40 86  1  1
 41 87  1  0
 42 88  1  6
 43 89  1  0
M  END


  Mrv1533007131513522D          

 58 60  0  0  1  0            999 V2000
    1.4289    5.7750    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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
 11  8  1  6  0  0  0
 12  9  1  1  0  0  0
 13 10  1  1  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27  8  1  0  0  0  0
 28  9  1  0  0  0  0
 29 14  2  0  0  0  0
 15 30  1  1  0  0  0
 16 31  1  6  0  0  0
 17 32  1  6  0  0  0
 18 33  1  1  0  0  0
 19 34  1  1  0  0  0
 20 35  1  6  0  0  0
 21 36  1  1  0  0  0
 22 37  1  1  0  0  0
 38 10  1  0  0  0  0
 24 38  1  6  0  0  0
 39 11  1  0  0  0  0
 39 24  1  0  0  0  0
 40 12  1  0  0  0  0
 40 25  1  0  0  0  0
 41 13  1  0  0  0  0
 41 26  1  0  0  0  0
 42 14  1  0  0  0  0
 26 42  1  1  0  0  0
 23 43  1  6  0  0  0
 25 43  1  1  0  0  0
 11 44  1  1  0  0  0
 12 45  1  6  0  0  0
 13 46  1  6  0  0  0
 15 47  1  6  0  0  0
 16 48  1  1  0  0  0
 17 49  1  1  0  0  0
 18 50  1  1  0  0  0
 19 51  1  6  0  0  0
 20 52  1  6  0  0  0
 21 53  1  6  0  0  0
 22 54  1  1  0  0  0
 23 55  1  1  0  0  0
 24 56  1  1  0  0  0
 25 57  1  6  0  0  0
 26 58  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303582

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC(=O)CCCCCCC)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]2([H])O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C26H46O17/c1-2-3-4-5-6-7-14(29)42-26-23(43-25-22(37)19(34)16(31)12(9-28)40-25)20(35)17(32)13(41-26)10-38-24-21(36)18(33)15(30)11(8-27)39-24/h11-13,15-28,30-37H,2-10H2,1H3/t11-,12-,13-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24-,25+,26+/m1/s1

> <INCHI_KEY>
CTKLGODDPZHEHZ-BBENIMTISA-N

> <FORMULA>
C26H46O17

> <MOLECULAR_WEIGHT>
630.637

> <EXACT_MASS>
630.273500021

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.33790485716185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl octanoate

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-3.109705927000001

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.31334040787237

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847397288323867

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
274.75

> <JCHEM_REFRACTIVITY>
137.53339999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303582
     RDKit          3D
Nonioside B
 89 91  0  0  0  0  0  0  0  0999 V2000
   -7.6640   -2.9743   -2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4865   -2.8244   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -3.7504   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774   -3.4416   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787   -2.0143   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -1.8606    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.5479    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.2044   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   -0.2727   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.1898    0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    0.5250    0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6996   -0.4361    0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.3037   -0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8652   -1.2653    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.1604   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -2.0296    0.1042 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1244   -1.2632    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492   -2.1714    1.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0998   -1.3810    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -2.2569    2.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320   -3.1442    0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3317   -4.0359    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134   -3.8423   -0.6120 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1780   -4.2952   -1.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698   -2.8595   -1.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4041   -3.4756   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.0544   -0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0605    1.2147   -1.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.2058    0.0221 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2029    3.2162    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    1.8386    0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7378    2.8170    0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    3.3781    1.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5251    3.2460    1.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    3.9709    1.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1423    3.1198    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    4.0717   -0.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    4.9841    0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3098    5.9309   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    5.7627    1.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8982    6.6869    0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    4.8068    1.9452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7762    5.0910    3.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759   -1.9836   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827   -3.7350   -3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6887   -3.3531   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2574   -1.7859   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4130   -3.1247   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6688   -4.7759   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669   -3.8442    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354   -3.7061   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -4.0918   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905   -1.2779   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -1.9369   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846   -2.1132    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -2.7136    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    0.2606    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.5307    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    0.4938   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.6801   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.8467    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -2.2849    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -2.6392    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4204   -2.6591    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6358   -0.9400    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818   -0.5836    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534   -1.8999    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1881   -2.5436   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6092   -4.7278    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   -4.7128   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706   -4.8930   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -2.1633   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -3.0075   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    1.1205    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.8060   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    2.5867   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    4.0501    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    1.7161    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    2.8060    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    4.5349    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    2.4521   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    2.6302    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    4.3745   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    4.5133   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    6.6677   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    6.3120    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    6.6448    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    4.9790    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    4.3059    3.8687 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 31 11  1  0
 42 33  1  0
 25 16  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
 11 59  1  6
 13 60  1  6
 14 61  1  0
 14 62  1  0
 16 63  1  1
 18 64  1  1
 19 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  6
 22 69  1  0
 23 70  1  1
 24 71  1  0
 25 72  1  6
 26 73  1  0
 27 74  1  1
 28 75  1  0
 29 76  1  6
 30 77  1  0
 31 78  1  1
 33 79  1  1
 35 80  1  1
 36 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  6
 39 85  1  0
 40 86  1  1
 41 87  1  0
 42 88  1  6
 43 89  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.674  10.780   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.338  17.710   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.340   8.470   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      18.672  13.860   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      22.673   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.669  18.480   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      16.004  15.400   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      20.005   8.470   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      20.005  11.550   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      22.673  11.550   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.670  16.170   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.004  10.780   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM   44  H   UNK     0      25.340  10.010   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      14.670  19.250   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      18.672  12.320   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      24.006   7.700   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      12.003  19.250   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      17.338  14.630   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      22.673  10.010   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.669  16.940   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      16.004  12.320   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      21.339   7.700   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      13.337  16.940   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      14.670  14.630   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      20.005  10.010   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.003  14.630   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      13.337  12.320   0.000  0.00  0.00           H+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   14                                                       
CONECT    8   11   27                                                       
CONECT    9   12   28                                                       
CONECT   10   13   38                                                       
CONECT   11    8   15   39   44                                             
CONECT   12    9   16   40   45                                             
CONECT   13   10   17   41   46                                             
CONECT   14    7   29   42                                                  
CONECT   15   11   18   30   47                                             
CONECT   16   12   19   31   48                                             
CONECT   17   13   20   32   49                                             
CONECT   18   15   21   33   50                                             
CONECT   19   16   22   34   51                                             
CONECT   20   17   23   35   52                                             
CONECT   21   18   24   36   53                                             
CONECT   22   19   25   37   54                                             
CONECT   23   20   26   43   55                                             
CONECT   24   21   38   39   56                                             
CONECT   25   22   40   43   57                                             
CONECT   26   23   41   42   58                                             
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29   14                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   10   24                                                       
CONECT   39   11   24                                                       
CONECT   40   12   25                                                       
CONECT   41   13   26                                                       
CONECT   42   14   26                                                       
CONECT   43   23   25                                                       
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

COMPND    HMDB0303582
HETATM    1  C1  UNL     1      -7.664  -2.974  -2.969  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.487  -2.824  -1.480  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.377  -3.750  -1.042  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.077  -3.442  -1.711  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.579  -2.014  -1.443  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.394  -1.861   0.020  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.917  -0.548   0.526  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.592  -0.204  -0.020  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.408  -0.273  -1.279  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.516   0.190   0.719  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.241   0.525   0.205  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.700  -0.436   0.633  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.836  -0.304  -0.152  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.865  -1.265   0.398  1.00  0.00           C  
HETATM   15  O4  UNL     1       4.032  -1.160  -0.357  1.00  0.00           O  
HETATM   16  C12 UNL     1       5.012  -2.030   0.104  1.00  0.00           C  
HETATM   17  O5  UNL     1       6.124  -1.263   0.517  1.00  0.00           O  
HETATM   18  C13 UNL     1       6.949  -2.171   1.224  1.00  0.00           C  
HETATM   19  C14 UNL     1       8.100  -1.381   1.815  1.00  0.00           C  
HETATM   20  O6  UNL     1       8.936  -2.257   2.524  1.00  0.00           O  
HETATM   21  C15 UNL     1       7.532  -3.144   0.229  1.00  0.00           C  
HETATM   22  O7  UNL     1       8.332  -4.036   0.972  1.00  0.00           O  
HETATM   23  C16 UNL     1       6.513  -3.842  -0.612  1.00  0.00           C  
HETATM   24  O8  UNL     1       7.178  -4.295  -1.775  1.00  0.00           O  
HETATM   25  C17 UNL     1       5.470  -2.860  -1.060  1.00  0.00           C  
HETATM   26  O9  UNL     1       4.404  -3.476  -1.724  1.00  0.00           O  
HETATM   27  C18 UNL     1       2.416   1.054  -0.160  1.00  0.00           C  
HETATM   28  O10 UNL     1       3.061   1.215  -1.413  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.512   2.206   0.022  1.00  0.00           C  
HETATM   30  O11 UNL     1       2.203   3.216   0.716  1.00  0.00           O  
HETATM   31  C20 UNL     1       0.243   1.839   0.744  1.00  0.00           C  
HETATM   32  O12 UNL     1      -0.738   2.817   0.577  1.00  0.00           O  
HETATM   33  C21 UNL     1      -1.195   3.378   1.743  1.00  0.00           C  
HETATM   34  O13 UNL     1      -2.525   3.246   1.861  1.00  0.00           O  
HETATM   35  C22 UNL     1      -3.271   3.971   1.007  1.00  0.00           C  
HETATM   36  C23 UNL     1      -4.142   3.120   0.086  1.00  0.00           C  
HETATM   37  O14 UNL     1      -4.830   4.072  -0.707  1.00  0.00           O  
HETATM   38  C24 UNL     1      -2.498   4.984   0.254  1.00  0.00           C  
HETATM   39  O15 UNL     1      -3.310   5.931  -0.404  1.00  0.00           O  
HETATM   40  C25 UNL     1      -1.618   5.763   1.212  1.00  0.00           C  
HETATM   41  O16 UNL     1      -0.898   6.687   0.470  1.00  0.00           O  
HETATM   42  C26 UNL     1      -0.701   4.807   1.945  1.00  0.00           C  
HETATM   43  O17 UNL     1      -0.776   5.091   3.295  1.00  0.00           O  
HETATM   44  H1  UNL     1      -7.576  -1.984  -3.440  1.00  0.00           H  
HETATM   45  H2  UNL     1      -6.983  -3.735  -3.416  1.00  0.00           H  
HETATM   46  H3  UNL     1      -8.689  -3.353  -3.202  1.00  0.00           H  
HETATM   47  H4  UNL     1      -7.257  -1.786  -1.169  1.00  0.00           H  
HETATM   48  H5  UNL     1      -8.413  -3.125  -0.968  1.00  0.00           H  
HETATM   49  H6  UNL     1      -6.669  -4.776  -1.386  1.00  0.00           H  
HETATM   50  H7  UNL     1      -6.267  -3.844   0.051  1.00  0.00           H  
HETATM   51  H8  UNL     1      -5.035  -3.706  -2.773  1.00  0.00           H  
HETATM   52  H9  UNL     1      -4.306  -4.092  -1.207  1.00  0.00           H  
HETATM   53  H10 UNL     1      -5.290  -1.278  -1.883  1.00  0.00           H  
HETATM   54  H11 UNL     1      -3.663  -1.937  -2.061  1.00  0.00           H  
HETATM   55  H12 UNL     1      -5.385  -2.113   0.493  1.00  0.00           H  
HETATM   56  H13 UNL     1      -3.735  -2.714   0.351  1.00  0.00           H  
HETATM   57  H14 UNL     1      -4.674   0.261   0.277  1.00  0.00           H  
HETATM   58  H15 UNL     1      -3.908  -0.531   1.650  1.00  0.00           H  
HETATM   59  H16 UNL     1      -0.177   0.494  -0.898  1.00  0.00           H  
HETATM   60  H17 UNL     1       1.570  -0.680  -1.182  1.00  0.00           H  
HETATM   61  H18 UNL     1       3.141  -0.847   1.410  1.00  0.00           H  
HETATM   62  H19 UNL     1       2.499  -2.285   0.514  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.672  -2.639   0.975  1.00  0.00           H  
HETATM   64  H21 UNL     1       6.420  -2.659   2.044  1.00  0.00           H  
HETATM   65  H22 UNL     1       8.636  -0.940   0.945  1.00  0.00           H  
HETATM   66  H23 UNL     1       7.782  -0.584   2.506  1.00  0.00           H  
HETATM   67  H24 UNL     1       9.853  -1.900   2.414  1.00  0.00           H  
HETATM   68  H25 UNL     1       8.188  -2.544  -0.441  1.00  0.00           H  
HETATM   69  H26 UNL     1       8.609  -4.728   0.323  1.00  0.00           H  
HETATM   70  H27 UNL     1       6.033  -4.713  -0.129  1.00  0.00           H  
HETATM   71  H28 UNL     1       6.571  -4.893  -2.263  1.00  0.00           H  
HETATM   72  H29 UNL     1       5.949  -2.163  -1.794  1.00  0.00           H  
HETATM   73  H30 UNL     1       4.165  -3.007  -2.567  1.00  0.00           H  
HETATM   74  H31 UNL     1       3.274   1.121   0.572  1.00  0.00           H  
HETATM   75  H32 UNL     1       2.514   0.806  -2.135  1.00  0.00           H  
HETATM   76  H33 UNL     1       1.188   2.587  -0.984  1.00  0.00           H  
HETATM   77  H34 UNL     1       2.074   4.050   0.203  1.00  0.00           H  
HETATM   78  H35 UNL     1       0.508   1.716   1.823  1.00  0.00           H  
HETATM   79  H36 UNL     1      -0.681   2.806   2.576  1.00  0.00           H  
HETATM   80  H37 UNL     1      -4.028   4.535   1.631  1.00  0.00           H  
HETATM   81  H38 UNL     1      -3.550   2.452  -0.551  1.00  0.00           H  
HETATM   82  H39 UNL     1      -4.895   2.630   0.708  1.00  0.00           H  
HETATM   83  H40 UNL     1      -5.630   4.374  -0.207  1.00  0.00           H  
HETATM   84  H41 UNL     1      -1.880   4.513  -0.568  1.00  0.00           H  
HETATM   85  H42 UNL     1      -2.758   6.668  -0.753  1.00  0.00           H  
HETATM   86  H43 UNL     1      -2.278   6.312   1.898  1.00  0.00           H  
HETATM   87  H44 UNL     1       0.048   6.645   0.799  1.00  0.00           H  
HETATM   88  H45 UNL     1       0.325   4.979   1.609  1.00  0.00           H  
HETATM   89  H46 UNL     1      -0.955   4.306   3.869  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   31   59
CONECT   12   13
CONECT   13   14   27   60
CONECT   14   15   61   62
CONECT   15   16
CONECT   16   17   25   63
CONECT   17   18
CONECT   18   19   21   64
CONECT   19   20   65   66
CONECT   20   67
CONECT   21   22   23   68
CONECT   22   69
CONECT   23   24   25   70
CONECT   24   71
CONECT   25   26   72
CONECT   26   73
CONECT   27   28   29   74
CONECT   28   75
CONECT   29   30   31   76
CONECT   30   77
CONECT   31   32   78
CONECT   32   33
CONECT   33   34   42   79
CONECT   34   35
CONECT   35   36   38   80
CONECT   36   37   81   82
CONECT   37   83
CONECT   38   39   40   84
CONECT   39   85
CONECT   40   41   42   86
CONECT   41   87
CONECT   42   43   88
CONECT   43   89
END

HMDB0303582
     RDKit          3D
Nonioside B
 89 91  0  0  0  0  0  0  0  0999 V2000
   -7.6640   -2.9743   -2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4865   -2.8244   -1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -3.7504   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774   -3.4416   -1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787   -2.0143   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -1.8606    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.5479    0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.2044   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077   -0.2727   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157    0.1898    0.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    0.5250    0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6996   -0.4361    0.6327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360   -0.3037   -0.1521 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8652   -1.2653    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.1604   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -2.0296    0.1042 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1244   -1.2632    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492   -2.1714    1.2243 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0998   -1.3810    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365   -2.2569    2.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5320   -3.1442    0.2286 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3317   -4.0359    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134   -3.8423   -0.6120 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1780   -4.2952   -1.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698   -2.8595   -1.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4041   -3.4756   -1.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    1.0544   -0.1597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0605    1.2147   -1.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.2058    0.0221 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2029    3.2162    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    1.8386    0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7378    2.8170    0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    3.3781    1.7426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5251    3.2460    1.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    3.9709    1.0070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1423    3.1198    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    4.0717   -0.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4977    4.9841    0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3098    5.9309   -0.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177    5.7627    1.2120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8982    6.6869    0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    4.8068    1.9452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7762    5.0910    3.2950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759   -1.9836   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9827   -3.7350   -3.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6887   -3.3531   -3.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2574   -1.7859   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4130   -3.1247   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6688   -4.7759   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2669   -3.8442    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0354   -3.7061   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -4.0918   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905   -1.2779   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -1.9369   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3846   -2.1132    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350   -2.7136    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743    0.2606    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084   -0.5307    1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    0.4938   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.6801   -1.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.8467    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -2.2849    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -2.6392    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4204   -2.6591    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6358   -0.9400    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7818   -0.5836    2.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534   -1.8999    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1881   -2.5436   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6092   -4.7278    0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   -4.7128   -0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706   -4.8930   -2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9486   -2.1633   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1652   -3.0075   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    1.1205    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    0.8060   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    2.5867   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735    4.0501    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    1.7161    1.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    2.8060    2.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281    4.5349    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    2.4521   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    2.6302    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6303    4.3745   -0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    4.5133   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    6.6677   -0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    6.3120    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    6.6448    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    4.9790    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549    4.3059    3.8687 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  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 13 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 31 11  1  0
 42 33  1  0
 25 16  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
 11 59  1  6
 13 60  1  6
 14 61  1  0
 14 62  1  0
 16 63  1  1
 18 64  1  1
 19 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  6
 22 69  1  0
 23 70  1  1
 24 71  1  0
 25 72  1  6
 26 73  1  0
 27 74  1  1
 28 75  1  0
 29 76  1  6
 30 77  1  0
 31 78  1  1
 33 79  1  1
 35 80  1  1
 36 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  6
 39 85  1  0
 40 86  1  1
 41 87  1  0
 42 88  1  6
 43 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₆O₁₇

Average Molecular Weight

630.637

Monoisotopic Molecular Weight

630.273500021

IUPAC Name

(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl octanoate

Traditional Name

(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl octanoate

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC(=O)CCCCCCC)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)[C@@]([H])(O)[C@]2([H])O)[C@]1([H])O

InChI Identifier

InChI=1S/C26H46O17/c1-2-3-4-5-6-7-14(29)42-26-23(43-25-22(37)19(34)16(31)12(9-28)40-25)20(35)17(32)13(41-26)10-38-24-21(36)18(33)15(30)11(8-27)39-24/h11-13,15-28,30-37H,2-10H2,1H3/t11-,12-,13-,15-,16-,17-,18+,19+,20+,21-,22-,23-,24-,25+,26+/m1/s1

InChI Key

CTKLGODDPZHEHZ-BBENIMTISA-N

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
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Fatty acyl
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

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
logP	-1.2	ALOGPS
logP	-3.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	137.53 m³·mol⁻¹	ChemAxon
Polarizability	62.34 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	239.142	32859911
AllCCS	[M+H-H2O]+	238.477	32859911
AllCCS	[M+Na]+	239.872	32859911
AllCCS	[M+NH4]+	239.715	32859911
AllCCS	[M-H]-	235.622	32859911
AllCCS	[M+Na-2H]-	237.44	32859911
AllCCS	[M+HCOO]-	239.588	32859911
DeepCCS	[M+H]+	216.956	30932474
DeepCCS	[M-H]-	214.719	30932474
DeepCCS	[M-2H]-	248.91	30932474
DeepCCS	[M+Na]+	224.273	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 10V, Positive-QTOF	splash10-0h01-0902604000-2a1687af9dc7f0d6c6e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 20V, Positive-QTOF	splash10-0fba-3904500000-ffdd5ecfa2656f04a7f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 40V, Positive-QTOF	splash10-004j-9618411000-fd23d2a339551482266a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 10V, Negative-QTOF	splash10-004i-0901202000-2060c329c2c7b1799470	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 20V, Negative-QTOF	splash10-01tc-1902311000-94a86e4b9c212c0c0eca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 40V, Negative-QTOF	splash10-004l-4924110000-7ba17e82f3fb0536bbce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 10V, Positive-QTOF	splash10-01q9-0001409000-f02da350d514f0eddfff	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 20V, Positive-QTOF	splash10-05o0-9301302000-cff39347d74c30359d99	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 40V, Positive-QTOF	splash10-0a4i-9402100000-67c5c8c56c9c346f1ec7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 10V, Negative-QTOF	splash10-004i-0500459000-56250f219afc10fdda4d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 20V, Negative-QTOF	splash10-0a4i-8500493000-518d9dbd4c37e8766447	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Nonioside B 40V, Negative-QTOF	splash10-0a4l-9401110000-fdab3a829bc561fbb153	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

FooDB ID

FDB016211

KNApSAcK ID

C00057291

Chemspider ID

23283175

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44423073

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Nonioside B (HMDB0303582)

MOL for HMDB0303582 (Nonioside B)

3D MOL for HMDB0303582 (Nonioside B)

3D SDF for HMDB0303582 (Nonioside B)

3D-SDF for HMDB0303582 (Nonioside B)

PDB for HMDB0303582 (Nonioside B)

3D PDB for HMDB0303582 (Nonioside B)

SMILES for HMDB0303582 (Nonioside B)

INCHI for HMDB0303582 (Nonioside B)

Structure for HMDB0303582 (Nonioside B)

3D Structure for HMDB0303582 (Nonioside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra