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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:08:30 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036946

Secondary Accession Numbers

HMDB36946

Metabolite Identification

Common Name

Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]

Description

Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241211212D          

 50 56  0  0  0  0            999 V2000
    0.2255    0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    0.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076    2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    1.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    2.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    3.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    3.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    3.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856    2.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6769    2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    1.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0540    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526    2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856    1.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4856    0.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -0.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -1.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649   -2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -3.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -2.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3404   -1.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -3.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -2.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -3.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -3.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814   -1.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 50  1  0  0  0  0
 42 43  1  0  0  0  0
 42 49  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0036946
     RDKit          3D
Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]
102108  0  0  0  0  0  0  0  0999 V2000
    4.2942   -1.8052    5.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -1.6830    3.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.6073    3.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.3857    2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.5929    1.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    0.0909    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    0.2273    2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.2602    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    0.3974    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040    1.3064    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    1.5240    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.4903   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -0.7287   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681   -0.5906    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -1.6060   -0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    0.7217    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578    0.8296    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962    1.0471   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414    0.0199   -1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -0.8546   -2.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -1.8283   -3.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4431   -1.8944   -3.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1486   -2.7623   -3.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0213   -1.0501   -2.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -0.1063   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    1.7316   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    2.6057   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    1.8988    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929    2.8324    1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    0.1556    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -1.1964   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    1.1569   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    0.7965   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.0434    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -0.8962    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -0.3086   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -0.8174   -1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -0.2693   -2.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    0.9905   -2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    1.4691   -4.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    0.1108   -3.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    1.4827   -3.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   -0.6944   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528   -2.0191   -2.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.6286   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -1.9195   -0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -0.1255    2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859    0.1716    2.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -1.4777    3.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -2.5074    2.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.8406    5.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -2.6044    5.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -2.1709    5.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -2.6530    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -1.3485    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -0.9968    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    0.2986    3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.6286    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1277    2.3123    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512    0.9692    2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5901   -1.0838   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -1.5586    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380   -0.8545    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6453   -2.4663    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6724    0.6193    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941    1.8416    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769    0.1408    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0485    1.8656   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255   -0.8220   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6404   -2.5459   -4.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0028    0.5442   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452    1.0537   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    2.3223   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    3.5954   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    2.8182   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    3.7396    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -1.4732   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -1.2044   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -1.9768    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038    1.1907   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    2.1837    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    1.7530   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.1735   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    1.0255    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    0.7938   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -0.9917   -3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    1.7919   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    0.7704   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    2.4246   -4.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068   -0.1615   -4.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    1.7707   -2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619   -0.2622   -2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3407    0.0905   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -2.5317   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3502   -1.5221    4.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701   -2.6546    2.6511 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
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 24 25  1  0
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 12 30  1  0
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 32 33  1  0
  4 34  1  0
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 30  8  1  0
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 25 19  2  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  4 55  1  0
  6 56  1  0
  7 57  1  0
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 46 98  1  0
 47 99  1  0
 48100  1  0
 49101  1  0
 50102  1  0
M  END


  Mrv0541 02241211212D          

 50 56  0  0  0  0            999 V2000
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   -0.4882    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9337    1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2333    3.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9323    3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    3.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6769    2.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6071    3.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210    2.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293    0.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9115   -2.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  2  0  0  0  0
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  9 10  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 50  1  0  0  0  0
 42 43  1  0  0  0  0
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 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036946

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3

> <INCHI_KEY>
AZXOOWUNELCFPH-UHFFFAOYSA-N

> <FORMULA>
C36H52O14

> <MOLECULAR_WEIGHT>
708.7897

> <EXACT_MASS>
708.335706372

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
73.49647766206772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.698482909333333

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.706604428363196

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.094255440160834

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9765520485033283

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999997

> <JCHEM_REFRACTIVITY>
173.9831

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}pyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036946
     RDKit          3D
Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]
102108  0  0  0  0  0  0  0  0999 V2000
    4.2942   -1.8052    5.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -1.6830    3.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.6073    3.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.3857    2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.5929    1.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    0.0909    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    0.2273    2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.2602    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    0.3974    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040    1.3064    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    1.5240    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.4903   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -0.7287   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681   -0.5906    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -1.6060   -0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    0.7217    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578    0.8296    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962    1.0471   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414    0.0199   -1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -0.8546   -2.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -1.8283   -3.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4431   -1.8944   -3.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1486   -2.7623   -3.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0213   -1.0501   -2.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -0.1063   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    1.7316   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    2.6057   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    1.8988    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9446   -1.1964   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    1.1569   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    0.7965   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.0434    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -0.8962    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7193    0.9905   -2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    1.4691   -4.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1964    1.4827   -3.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   -0.6944   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528   -2.0191   -2.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.6286   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -1.9195   -0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -0.1255    2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859    0.1716    2.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3384    0.2986    3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3769    0.1408    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3255   -0.8220   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6404   -2.5459   -4.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0821   -1.2044   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5038    1.1907   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    2.1837    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    1.7530   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.1735   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    1.0255    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    0.7938   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -0.9917   -3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    1.7919   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    0.7704   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    2.4246   -4.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068   -0.1615   -4.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    1.7707   -2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619   -0.2622   -2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -2.4465   -2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    0.0905   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -2.5317   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    0.6288    3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499    0.8532    2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502   -1.5221    4.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701   -2.6546    2.6511 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 33  6  1  0
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 30  8  1  0
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 25 19  2  0
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 49101  1  0
 50102  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.421   1.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.911   2.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.911   1.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.238   0.317   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.558   1.079   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.558   2.602   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.246   3.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.246   4.922   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.929   5.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.388   4.925   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.418   3.397   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.743   2.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.091   3.408   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.407   2.648   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.479   4.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.091   4.969   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.169   6.044   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.565   7.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.035   7.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.740   5.705   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.472   6.622   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.240   4.778   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.730   5.084   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.242   6.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.733   6.853   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.712   5.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.199   4.239   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.709   3.931   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.908   0.301   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.240   1.074   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.235   2.614   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.567   3.387   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.905   2.614   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.905   1.074   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.567   0.297   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.565   4.927   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.240   3.385   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.240   0.307   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.565  -1.243   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.565  -2.784   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.894  -3.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.894  -5.107   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.565  -5.869   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.235  -5.107   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.235  -3.564   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.903  -5.880   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.568  -5.112   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -7.565  -7.410   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.227  -5.880   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -10.232  -2.799   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   13   15   17   20                                             
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   10   16   19   21                                             
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   17   25   27                                                  
CONECT   27   26   28                                                       
CONECT   28   23   27                                                       
CONECT   29    5   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   38                                                  
CONECT   35   30   34   39                                                  
CONECT   36   32                                                            
CONECT   37   33                                                            
CONECT   38   34                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   50                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   46                                                  
CONECT   45   40   44                                                       
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   43                                                            
CONECT   49   42                                                            
CONECT   50   41                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

COMPND    HMDB0036946
HETATM    1  C1  UNL     1       4.294  -1.805   5.432  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.254  -1.683   3.926  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.433  -0.607   3.611  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.364  -0.386   2.235  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.423   0.593   1.939  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.318   0.091   1.259  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.138   0.227   2.160  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.105   0.260   1.713  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.219   0.397   2.658  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.304   1.306   2.187  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.315   1.524   0.731  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.718   0.490  -0.152  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.580  -0.729  -0.344  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.968  -0.591   0.168  1.00  0.00           C  
HETATM   15  O3  UNL     1      -5.759  -1.606  -0.338  1.00  0.00           O  
HETATM   16  C13 UNL     1      -5.610   0.722   0.006  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.658   0.830   1.138  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.296   1.047  -1.262  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.041   0.020  -1.964  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.372  -0.855  -2.814  1.00  0.00           C  
HETATM   21  C18 UNL     1      -7.084  -1.828  -3.480  1.00  0.00           C  
HETATM   22  C19 UNL     1      -8.443  -1.894  -3.273  1.00  0.00           C  
HETATM   23  O4  UNL     1      -9.149  -2.762  -3.852  1.00  0.00           O  
HETATM   24  O5  UNL     1      -9.021  -1.050  -2.466  1.00  0.00           O  
HETATM   25  C20 UNL     1      -8.409  -0.106  -1.806  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.263   1.732  -2.114  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.546   2.606  -1.122  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.682   1.899   0.195  1.00  0.00           C  
HETATM   29  O6  UNL     1      -5.193   2.832   1.091  1.00  0.00           O  
HETATM   30  C24 UNL     1      -1.287   0.156   0.239  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.945  -1.196  -0.310  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.315   1.157  -0.350  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.109   0.797  -0.055  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.678  -0.043   1.628  1.00  0.00           C  
HETATM   35  O7  UNL     1       4.946  -0.896   0.590  1.00  0.00           O  
HETATM   36  C29 UNL     1       5.200  -0.309  -0.633  1.00  0.00           C  
HETATM   37  O8  UNL     1       4.393  -0.817  -1.615  1.00  0.00           O  
HETATM   38  C30 UNL     1       4.548  -0.269  -2.859  1.00  0.00           C  
HETATM   39  C31 UNL     1       3.719   0.990  -2.993  1.00  0.00           C  
HETATM   40  O9  UNL     1       3.964   1.469  -4.302  1.00  0.00           O  
HETATM   41  C32 UNL     1       5.965   0.111  -3.211  1.00  0.00           C  
HETATM   42  O10 UNL     1       6.196   1.483  -3.116  1.00  0.00           O  
HETATM   43  C33 UNL     1       6.945  -0.694  -2.418  1.00  0.00           C  
HETATM   44  O11 UNL     1       6.953  -2.019  -2.887  1.00  0.00           O  
HETATM   45  C34 UNL     1       6.651  -0.629  -0.958  1.00  0.00           C  
HETATM   46  O12 UNL     1       6.896  -1.919  -0.433  1.00  0.00           O  
HETATM   47  C35 UNL     1       5.711  -0.125   2.738  1.00  0.00           C  
HETATM   48  O13 UNL     1       6.986   0.172   2.326  1.00  0.00           O  
HETATM   49  C36 UNL     1       5.652  -1.478   3.430  1.00  0.00           C  
HETATM   50  O14 UNL     1       5.991  -2.507   2.562  1.00  0.00           O  
HETATM   51  H1  UNL     1       4.054  -0.841   5.927  1.00  0.00           H  
HETATM   52  H2  UNL     1       3.587  -2.604   5.790  1.00  0.00           H  
HETATM   53  H3  UNL     1       5.303  -2.171   5.728  1.00  0.00           H  
HETATM   54  H4  UNL     1       3.812  -2.653   3.554  1.00  0.00           H  
HETATM   55  H5  UNL     1       2.975  -1.349   1.809  1.00  0.00           H  
HETATM   56  H6  UNL     1       1.491  -0.997   1.133  1.00  0.00           H  
HETATM   57  H7  UNL     1       0.338   0.299   3.228  1.00  0.00           H  
HETATM   58  H8  UNL     1      -2.677  -0.629   2.789  1.00  0.00           H  
HETATM   59  H9  UNL     1      -1.913   0.703   3.670  1.00  0.00           H  
HETATM   60  H10 UNL     1      -3.128   2.312   2.687  1.00  0.00           H  
HETATM   61  H11 UNL     1      -4.251   0.969   2.649  1.00  0.00           H  
HETATM   62  H12 UNL     1      -2.697   2.464   0.530  1.00  0.00           H  
HETATM   63  H13 UNL     1      -2.618   0.957  -1.167  1.00  0.00           H  
HETATM   64  H14 UNL     1      -3.590  -1.084  -1.393  1.00  0.00           H  
HETATM   65  H15 UNL     1      -3.082  -1.559   0.240  1.00  0.00           H  
HETATM   66  H16 UNL     1      -4.938  -0.854   1.281  1.00  0.00           H  
HETATM   67  H17 UNL     1      -5.645  -2.466   0.137  1.00  0.00           H  
HETATM   68  H18 UNL     1      -7.672   0.619   0.780  1.00  0.00           H  
HETATM   69  H19 UNL     1      -6.694   1.842   1.575  1.00  0.00           H  
HETATM   70  H20 UNL     1      -6.377   0.141   1.991  1.00  0.00           H  
HETATM   71  H21 UNL     1      -7.048   1.866  -1.005  1.00  0.00           H  
HETATM   72  H22 UNL     1      -5.326  -0.822  -2.994  1.00  0.00           H  
HETATM   73  H23 UNL     1      -6.640  -2.546  -4.157  1.00  0.00           H  
HETATM   74  H24 UNL     1      -9.003   0.544  -1.156  1.00  0.00           H  
HETATM   75  H25 UNL     1      -4.545   1.054  -2.571  1.00  0.00           H  
HETATM   76  H26 UNL     1      -5.773   2.322  -2.907  1.00  0.00           H  
HETATM   77  H27 UNL     1      -5.063   3.595  -1.141  1.00  0.00           H  
HETATM   78  H28 UNL     1      -3.498   2.818  -1.413  1.00  0.00           H  
HETATM   79  H29 UNL     1      -4.880   3.740   0.831  1.00  0.00           H  
HETATM   80  H30 UNL     1      -1.616  -1.473  -1.159  1.00  0.00           H  
HETATM   81  H31 UNL     1       0.082  -1.204  -0.786  1.00  0.00           H  
HETATM   82  H32 UNL     1      -0.891  -1.977   0.480  1.00  0.00           H  
HETATM   83  H33 UNL     1      -0.504   1.191  -1.442  1.00  0.00           H  
HETATM   84  H34 UNL     1      -0.574   2.184   0.030  1.00  0.00           H  
HETATM   85  H35 UNL     1       1.689   1.753  -0.038  1.00  0.00           H  
HETATM   86  H36 UNL     1       1.580   0.173  -0.846  1.00  0.00           H  
HETATM   87  H37 UNL     1       4.671   1.026   1.320  1.00  0.00           H  
HETATM   88  H38 UNL     1       5.136   0.794  -0.529  1.00  0.00           H  
HETATM   89  H39 UNL     1       4.127  -0.992  -3.603  1.00  0.00           H  
HETATM   90  H40 UNL     1       4.023   1.792  -2.308  1.00  0.00           H  
HETATM   91  H41 UNL     1       2.628   0.770  -2.900  1.00  0.00           H  
HETATM   92  H42 UNL     1       4.194   2.425  -4.298  1.00  0.00           H  
HETATM   93  H43 UNL     1       6.107  -0.162  -4.283  1.00  0.00           H  
HETATM   94  H44 UNL     1       6.646   1.771  -2.307  1.00  0.00           H  
HETATM   95  H45 UNL     1       7.962  -0.262  -2.611  1.00  0.00           H  
HETATM   96  H46 UNL     1       7.830  -2.447  -2.748  1.00  0.00           H  
HETATM   97  H47 UNL     1       7.341   0.090  -0.429  1.00  0.00           H  
HETATM   98  H48 UNL     1       6.441  -2.532  -1.090  1.00  0.00           H  
HETATM   99  H49 UNL     1       5.412   0.629   3.497  1.00  0.00           H  
HETATM  100  H50 UNL     1       7.450   0.853   2.845  1.00  0.00           H  
HETATM  101  H51 UNL     1       6.350  -1.522   4.288  1.00  0.00           H  
HETATM  102  H52 UNL     1       6.970  -2.655   2.651  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   49   54
CONECT    3    4
CONECT    4    5   34   55
CONECT    5    6
CONECT    6    7   33   56
CONECT    7    8    8   57
CONECT    8    9   30
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   28   62
CONECT   12   13   30   63
CONECT   13   14   64   65
CONECT   14   15   16   66
CONECT   15   67
CONECT   16   17   18   28
CONECT   17   68   69   70
CONECT   18   19   26   71
CONECT   19   20   25   25
CONECT   20   21   21   72
CONECT   21   22   73
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   74
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   29
CONECT   29   79
CONECT   30   31   32
CONECT   31   80   81   82
CONECT   32   33   83   84
CONECT   33   85   86
CONECT   34   35   47   87
CONECT   35   36
CONECT   36   37   45   88
CONECT   37   38
CONECT   38   39   41   89
CONECT   39   40   90   91
CONECT   40   92
CONECT   41   42   43   93
CONECT   42   94
CONECT   43   44   45   95
CONECT   44   96
CONECT   45   46   97
CONECT   46   98
CONECT   47   48   49   99
CONECT   48  100
CONECT   49   50  101
CONECT   50  102
END

HMDB0036946
     RDKit          3D
Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]
102108  0  0  0  0  0  0  0  0999 V2000
    4.2942   -1.8052    5.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -1.6830    3.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -0.6073    3.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.3857    2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.5929    1.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    0.0909    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    0.2273    2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.2602    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    0.3974    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3040    1.3064    2.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    1.5240    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    0.4903   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5798   -0.7287   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9681   -0.5906    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -1.6060   -0.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    0.7217    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578    0.8296    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2962    1.0471   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414    0.0199   -1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716   -0.8546   -2.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0839   -1.8283   -3.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4431   -1.8944   -3.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1486   -2.7623   -3.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0213   -1.0501   -2.4658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4088   -0.1063   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2630    1.7316   -2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    2.6057   -1.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    1.8988    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929    2.8324    1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870    0.1556    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -1.1964   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    1.1569   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    0.7965   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.0434    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463   -0.8962    0.5899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -0.3086   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -0.8174   -1.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481   -0.2693   -2.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    0.9905   -2.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637    1.4691   -4.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9653    0.1108   -3.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1964    1.4827   -3.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9446   -0.6944   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528   -2.0191   -2.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.6286   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -1.9195   -0.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -0.1255    2.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859    0.1716    2.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6516   -1.4777    3.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -2.5074    2.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537   -0.8406    5.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3030   -2.1709    5.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124   -2.6530    3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -1.3485    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -0.9968    1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384    0.2986    3.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.6286    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.7030    3.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    2.3123    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512    0.9692    2.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6176    0.9566   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -1.0838   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0817   -1.5586    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380   -0.8545    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6724    0.6193    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6941    1.8416    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769    0.1408    1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0485    1.8656   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3255   -0.8220   -2.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6404   -2.5459   -4.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0028    0.5442   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452    1.0537   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728    2.3223   -2.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0633    3.5954   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    2.8182   -1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    3.7396    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165   -1.4732   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -1.2044   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910   -1.9768    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038    1.1907   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    2.1837    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    1.7530   -0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    0.1735   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6707    1.0255    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    0.7938   -0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -0.9917   -3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    1.7919   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6276    0.7704   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    2.4246   -4.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1068   -0.1615   -4.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6463    1.7707   -2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619   -0.2622   -2.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -2.4465   -2.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    0.0905   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -2.5317   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    0.6288    3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499    0.8532    2.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3502   -1.5221    4.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9701   -2.6546    2.6511 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
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂O₁₄

Average Molecular Weight

708.7897

Monoisotopic Molecular Weight

708.335706372

IUPAC Name

5-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}-2H-pyran-2-one

Traditional Name

5-{5-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl}pyran-2-one

CAS Registry Number

261158-68-3

SMILES

CC1OC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C36H52O14/c1-16-26(40)29(43)31(50-32-30(44)28(42)27(41)23(14-37)49-32)33(47-16)48-19-8-10-34(2)18(12-19)5-6-21-22(34)13-24(38)35(3)20(9-11-36(21,35)45)17-4-7-25(39)46-15-17/h4,7,12,15-16,19-24,26-33,37-38,40-45H,5-6,8-11,13-14H2,1-3H3

InChI Key

AZXOOWUNELCFPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0036946)

Biofluid or Excreta

Urine (HMDB: HMDB0036946)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036946)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036946)

Source

Endogenous

Endogenous (HMDB: HMDB0036946)

Plant

Plant (HMDB: HMDB0036946)

Animal

Animal (HMDB: HMDB0036946)

Exogenous

Food

Food (HMDB: HMDB0036946)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036946)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036946)

Cellular process

Cell signaling (HMDB: HMDB0036946)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036946)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036946)

Nutrient

Nutrient (HMDB: HMDB0036946)

Molecular messenger

Signaling molecule (HMDB: HMDB0036946)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036946)

Emulsifier (HMDB: HMDB0036946)

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	0.62 g/L	ALOGPS
logP	-0.25	ALOGPS
logP	-0.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.98 m³·mol⁻¹	ChemAxon
Polarizability	73.5 Å³	ChemAxon
Number of Rings	7	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]+	253.967	31661259
DarkChem	[M-H]-	243.097	31661259
DeepCCS	[M+H]+	253.456	30932474
DeepCCS	[M-H]-	251.417	30932474
DeepCCS	[M-2H]-	284.658	30932474
DeepCCS	[M+Na]+	259.197	30932474
AllCCS	[M+H]+	253.8	32859911
AllCCS	[M+H-H2O]+	253.4	32859911
AllCCS	[M+NH4]+	254.1	32859911
AllCCS	[M+Na]+	254.1	32859911
AllCCS	[M-H]-	238.0	32859911
AllCCS	[M+Na-2H]-	242.2	32859911
AllCCS	[M+HCOO]-	247.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]	CC1OC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	3953.3	Standard polar	33892256
Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]	CC1OC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	5132.5	Standard non polar	33892256
Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]	CC1OC(OC2CCC3(C)C4CC(O)C5(C)C(CCC5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	6103.3	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 - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 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 - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 10V, Positive-QTOF	splash10-0f9x-0208397100-e77b508cfd9d3f529c45	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 20V, Positive-QTOF	splash10-0fai-0209461000-e4bd8cb09c9ac5d65044	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 40V, Positive-QTOF	splash10-0ue9-0609321000-cdc7964ecf23feeeb086	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 10V, Negative-QTOF	splash10-057j-3509185500-62f864e2e60102bc7756	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 20V, Negative-QTOF	splash10-0032-1509051000-8da447e257b772ee5eba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 40V, Negative-QTOF	splash10-0002-4509000000-fa18a143606e162e3f2a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 10V, Negative-QTOF	splash10-0a4i-0002011900-d07e486b83b1fb8d537a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 20V, Negative-QTOF	splash10-0a4i-9104018300-37e666781c51d44ac647	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 40V, Negative-QTOF	splash10-0a4j-9504624000-c6b9a03285edb9b2dfd4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 10V, Positive-QTOF	splash10-0a4l-0029116600-a1479d25c48dc619fee4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 20V, Positive-QTOF	splash10-066r-2529043300-d313e888c7f84efb15c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] 40V, Positive-QTOF	splash10-06dr-9220312000-61d1ca1eecbbf298fe9e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB015915

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

131752103

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside] (HMDB0036946)

MOL for HMDB0036946 (Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside])

3D MOL for HMDB0036946 (Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside])

3D SDF for HMDB0036946 (Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside])

3D-SDF for HMDB0036946 (Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside])

PDB for HMDB0036946 (Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside])

3D PDB for HMDB0036946 (Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside])

SMILES for HMDB0036946 (Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside])

INCHI for HMDB0036946 (Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside])

Structure for HMDB0036946 (Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside])

3D Structure for HMDB0036946 (Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside])

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra