NP-MRD: Showing NP-Card for Gypenoside XIII (NP0139931)

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Record Information

Version

2.0

Created at

2022-06-29 20:17:13 UTC

Updated at

2022-06-29 20:17:13 UTC

NP-MRD ID

NP0139931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gypenoside XIII

Description

Ginsenoside Mx belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Gypenoside XIII is found in Centella asiatica, Fusarium sacchari and Gynostemma pentaphyllum. Based on a literature review very few articles have been published on ginsenoside Mx.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222172D          

 53 58  0  0  1  0            999 V2000
    7.0222    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9284   -0.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2520   -1.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1238   -1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7710   -3.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5883   -2.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0946   -3.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7837   -4.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9665   -4.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601   -3.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -5.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119   -3.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992   -2.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  6  0  0  0
 20 28  1  6  0  0  0
 16 29  1  6  0  0  0
 13 30  1  6  0  0  0
 11 31  1  1  0  0  0
  6 32  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  6  0  0  0
 43 48  1  1  0  0  0
 42 49  1  6  0  0  0
 36 50  1  6  0  0  0
 35 51  1  1  0  0  0
 34 52  1  6  0  0  0
  2 53  1  0  0  0  0
M  END

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
    1.3042   -5.8172    2.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -4.3344    2.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -3.5612    3.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6952   -2.4222    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -2.2277   -0.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793   -0.8116   -0.8877 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5156   -0.7769   -2.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -0.1163   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -0.4850   -1.6744 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.6721   -0.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963   -1.1175   -1.3343 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4204   -1.5674   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7896   -0.7221    0.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5534    0.3609    0.5492 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7300    0.3246    1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.5707    1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    2.2433    2.6653 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7305    3.6005    2.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.0210    2.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4484    1.0064    3.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0606    1.4221   -0.0989 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.0770   -1.3845    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0048   -0.5967    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7971    1.3405    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2021   -0.2179   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6516    3.5056   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9600    3.0408    1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8548    3.7050    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1502    1.7884   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9099    0.6855   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6689    2.5179   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    1.9765    0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7960    3.1261   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5972    1.5917   -2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8923    2.7949    0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3377    2.7857   -1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4976   -0.9096   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    0.1783   -2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056    0.6047   -2.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  7  9  1  6
  9 10  1  0
 10 11  1  0
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  7 30  1  0
 30 31  1  0
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 33 34  1  1
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 40 41  1  6
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 52 53  1  6
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 22 15  1  0
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 35 95  1  6
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 39100  1  1
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 41102  1  0
 41103  1  0
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 48113  1  0
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 49116  1  1
 50117  1  0
 50118  1  0
 51119  1  0
 51120  1  0
 53121  1  0
 53122  1  0
 53123  1  0
M  END


  Mrv1652306292222172D          

 53 58  0  0  1  0            999 V2000
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    6.3708    1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9284   -0.5672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2520   -1.1057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1238   -1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7710   -3.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5883   -2.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0946   -3.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7837   -4.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9665   -4.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601   -3.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2901   -5.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119   -3.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992   -2.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0565    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  6  0  0  0
 20 28  1  6  0  0  0
 16 29  1  6  0  0  0
 13 30  1  6  0  0  0
 11 31  1  1  0  0  0
  6 32  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 41 46  1  0  0  0  0
 44 47  1  6  0  0  0
 43 48  1  1  0  0  0
 42 49  1  6  0  0  0
 36 50  1  6  0  0  0
 35 51  1  1  0  0  0
 34 52  1  6  0  0  0
  2 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41-/m0/s1

> <INCHI_KEY>
YNBYFOIDLBTOMW-IPTBNLQOSA-N

> <FORMULA>
C41H70O12

> <MOLECULAR_WEIGHT>
754.999

> <EXACT_MASS>
754.486727694

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
84.76472224266332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.620601455666664

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.460669903443861

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9274230296163

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218364314178

> <JCHEM_POLAR_SURFACE_AREA>
198.76

> <JCHEM_REFRACTIVITY>
196.10000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S)-2-[(1R,2R,5S,7R,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      13.108   4.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.892   3.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.103   1.936   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.887   0.991   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.098  -0.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.666  -2.425   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.332   3.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.028   3.743   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.351   2.583   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.928  -2.940   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.985   2.670   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.827  -2.696   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.933  -1.059   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.404  -2.064   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.298  -3.701   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      15.769  -4.706   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.294  -4.496   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.239  -5.711   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.765  -5.501   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.710  -6.717   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.130  -8.143   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.604  -8.354   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.659  -7.138   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      21.075  -9.359   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      22.235  -6.506   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.345  -4.074   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.929  -1.853   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      15.039   0.578   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      11.988   0.157   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.466   4.042   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   32                                             
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16   31                                             
CONECT   12   11    8   13                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17   29                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   28                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   20                                                            
CONECT   29   16                                                            
CONECT   30   13                                                            
CONECT   31   11                                                            
CONECT   32    6   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   52                                                  
CONECT   35   34   36   51                                                  
CONECT   36   35   37   50                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43   49                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   44                                                            
CONECT   48   43                                                            
CONECT   49   42                                                            
CONECT   50   36                                                            
CONECT   51   35                                                            
CONECT   52   34                                                            
CONECT   53    2                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₇₀O₁₂

Average Mass

754.9990 Da

Monoisotopic Mass

754.48673 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41-/m0/s1

InChI Key

YNBYFOIDLBTOMW-IPTBNLQOSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Centella asiatica	LOTUS Database	35616633
Fusarium sacchari	LOTUS Database	35616633
Gynostemma pentaphyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
3-hydroxysteroid
14-alpha-methylsteroid
12-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:77490 )
disaccharide derivative (CHEBI:77490 )
tetracyclic triterpenoid (CHEBI:77490 )
ginsenoside (CHEBI:77490 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9506631

KEGG Compound ID

Not Available

BioCyc ID

CPD-15456

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11331683

PDB ID

Not Available

ChEBI ID

77490

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Gypenoside XIII (NP0139931)

MOL for NP0139931 (Gypenoside XIII)

3D MOL for NP0139931 (Gypenoside XIII)

3D SDF for NP0139931 (Gypenoside XIII)

3D-SDF for NP0139931 (Gypenoside XIII)

PDB for NP0139931 (Gypenoside XIII)

3D PDB for NP0139931 (Gypenoside XIII)

SMILES for NP0139931 (Gypenoside XIII)

INCHI for NP0139931 (Gypenoside XIII)

Structure for NP0139931 (Gypenoside XIII)

3D Structure for NP0139931 (Gypenoside XIII)