NP-MRD: Showing NP-Card for Sarsaparilloside (NP0052122)

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Record Information

Version

1.0

Created at

2022-04-27 23:17:28 UTC

Updated at

2022-04-27 23:17:28 UTC

NP-MRD ID

NP0052122

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sarsaparilloside

Description

(2S,3R,4S,5R,6S)-2-{[(2R,3R,4S,5R,6S)-4-hydroxy-6-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-16-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Sarsaparilloside is found in Dioscorea cayenensis , Dioscorea nipponica , Dioscorea villosa , Smilax aristolochaefolia and Smilax aristolochiaefolia . Based on a literature review very few articles have been published on (2S,3R,4S,5R,6S)-2-{[(2R,3R,4S,5R,6S)-4-hydroxy-6-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-16-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282201172D          

 85 94  0  0  1  0            999 V2000
    5.4243    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    2.5614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2669    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    1.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1157    2.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6043    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    2.8340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8070    2.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1383    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9583    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    2.2601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6557    3.0157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1444    3.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    3.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    2.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6587    2.1281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3708    1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    2.8020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1226    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0410    4.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553    1.5134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8594    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2285    0.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -0.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2016   -0.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3861   -1.3835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7820   -1.9453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9933   -1.7030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8088   -0.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -2.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665   -2.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747   -1.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8057   -0.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    3.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    3.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5756    2.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0643    3.1352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8843    3.0444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3729    3.7091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0416    4.4646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2217    4.5555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7330    3.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8903    5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790    5.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477    6.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5364    7.3960    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2051    8.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3851    8.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8964    7.5777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2277    6.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765    7.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    8.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6938    8.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564    7.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    5.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8390    5.7031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6590    5.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9903    4.8567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5016    4.1920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6816    4.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8329    3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8102    4.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1476    6.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    6.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1929    3.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0356    2.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5242    2.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3442    2.7718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6755    2.0162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1868    1.3515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3669    1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181    0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0295   -0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4955    1.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1303    3.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003    3.6686    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
 15 12  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  6  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 19 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  6  0  0  0
 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
 30 37  1  6  0  0  0
 29 38  1  1  0  0  0
 19 39  1  1  0  0  0
 12 40  1  6  0  0  0
  5 41  1  6  0  0  0
  2 42  1  6  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 43 48  1  0  0  0  0
 47 49  1  6  0  0  0
 49 50  1  0  0  0  0
 51 50  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
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 79 81  1  1  0  0  0
 81 82  1  0  0  0  0
 78 83  1  1  0  0  0
 77 84  1  1  0  0  0
 76 85  1  6  0  0  0
M  END

     RDKit          3D

181190  0  0  0  0  0  0  0  0999 V2000
    2.1958   -5.6294   -8.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -4.9812   -7.8141 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6292   -3.9914   -7.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -2.8605   -7.0678 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9840   -1.7825   -6.3835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -0.6546   -7.0816 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6920    0.4775   -6.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9402    0.2817   -7.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.7008   -5.2992 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7708    2.1043   -5.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    2.5099   -4.3487 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3849    3.3635   -3.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    4.6352   -3.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7328    5.0565   -3.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    6.3631   -3.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    4.8434   -5.2025 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6906    4.3985   -5.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860    4.3559   -6.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6892    3.9397   -7.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    3.2600   -5.2723 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8729    3.7421   -4.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    0.3711   -4.7724 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1164    1.0547   -3.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.2915   -2.5564 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6159   -0.0554   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -0.6050   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    0.5167    0.4454 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0996    0.9600    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353    0.2998    1.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5475   -0.9894    1.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.9632    2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -0.0886    3.2238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2528   -0.6628    4.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949    1.3074    2.7553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7952    1.9908    4.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397    1.5026    4.5863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0895    0.8648    5.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3724    0.2780    5.8091 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2938    1.3085    5.5960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -0.5887    6.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -0.0177    8.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717    1.1458    8.5209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1278    0.9172    8.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6415    1.4430   10.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    1.6529   10.5607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499    2.7037   10.1296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4334    2.1569    9.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110    3.0198    9.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1305    2.1839    9.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    1.2536    8.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683    3.9773   10.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7629    3.2121   11.7511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    4.6528   11.0627 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282201172D          

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    8.3729    3.7091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5303    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    5.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8390    5.7031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6590    5.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9903    4.8567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5016    4.1920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6816    4.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8329    3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8102    4.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1476    6.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5077    6.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1929    3.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    2.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0356    2.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5242    2.8626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3442    2.7718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6755    2.0162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1868    1.3515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3669    1.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0295   -0.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1303    3.0223    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
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 76 85  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0052122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21-,22+,23+,24-,25+,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-/m1/s1

> <INCHI_KEY>
SUHZCFHVHYUSEP-AIDSYTDKSA-N

> <FORMULA>
C57H96O28

> <MOLECULAR_WEIGHT>
1229.367

> <EXACT_MASS>
1228.608812451

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
128.951818802039

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-{[(2S,3R,4S,5R,6R)-4-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-3.636086898666664

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.888655719152599

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.462868857514957

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721333814

> <JCHEM_POLAR_SURFACE_AREA>
445.4400000000001

> <JCHEM_REFRACTIVITY>
283.44880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-{[(2S,3R,4S,5R,6R)-4-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      10.125   6.192   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.744   4.781   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.832   3.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.301   3.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.683   5.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.595   6.361   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.152   5.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.240   4.049   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.858   2.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.389   2.469   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.709   4.219   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.091   5.629   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.003   6.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.533   6.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.558   5.477   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.230   3.972   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.559   3.195   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.303   3.820   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.921   5.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.229   6.254   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.077   7.787   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.393   4.778   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.738   3.277   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.210   2.825   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.338   3.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.554   1.324   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.026   0.872   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.371  -0.629   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.843  -1.081   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.187  -2.582   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.060  -3.631   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.588  -3.179   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.243  -1.678   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.460  -4.228   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.804  -5.729   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.404  -5.132   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.659  -3.035   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.971  -0.033   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.071   6.255   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.328   6.967   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.064   6.531   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.274   4.612   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.187   5.852   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.717   5.683   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.629   6.924   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.011   8.334   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.480   8.504   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.568   7.263   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.862   9.914   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      13.774  11.155   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.156  12.565   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.068  13.806   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.450  15.216   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.919  15.386   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.007  14.145   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      11.625  12.735   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.476  14.315   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.858  15.725   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      11.300  16.796   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      14.362  16.457   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      15.599  13.636   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.923   9.575   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      17.454   9.405   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.366  10.646   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.897  10.476   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.515   9.066   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      19.603   7.825   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      18.072   7.995   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      20.221   6.415   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      22.046   8.896   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      20.809  11.717   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      17.748  12.056   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      17.160   6.754   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      15.336   4.272   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      16.866   4.103   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      17.779   5.344   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      19.309   5.174   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      19.928   3.764   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      19.015   2.523   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      17.485   2.692   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      19.634   1.112   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      18.722  -0.128   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      21.458   3.594   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      20.776   5.642   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      18.107   6.848   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   41                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   17                                                  
CONECT   12   11   13   15   40                                             
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   22   39                                             
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31                                                            
CONECT   37   30                                                            
CONECT   38   29                                                            
CONECT   39   19                                                            
CONECT   40   12                                                            
CONECT   41    5                                                            
CONECT   42    2   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45   74                                                  
CONECT   45   44   46   73                                                  
CONECT   46   45   47   62                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   43                                                       
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   61                                                  
CONECT   53   52   54   60                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55   51                                                       
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   54                                                            
CONECT   60   53                                                            
CONECT   61   52                                                            
CONECT   62   46   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   72                                                  
CONECT   65   64   66   71                                                  
CONECT   66   65   67   70                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67   63                                                       
CONECT   69   67                                                            
CONECT   70   66                                                            
CONECT   71   65                                                            
CONECT   72   64                                                            
CONECT   73   45                                                            
CONECT   74   44   75                                                       
CONECT   75   74   76   80                                                  
CONECT   76   75   77   85                                                  
CONECT   77   76   78   84                                                  
CONECT   78   77   79   83                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79   75                                                       
CONECT   81   79   82                                                       
CONECT   82   81                                                            
CONECT   83   78                                                            
CONECT   84   77                                                            
CONECT   85   76                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  188    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₆O₂₈

Average Mass

1229.3670 Da

Monoisotopic Mass

1228.60881 Da

IUPAC Name

(2R,3R,4S,5R,6R)-2-[(2R)-4-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-6-hydroxy-16-{[(2S,3R,4S,5R,6R)-4-hydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5-{[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C57H96O28/c1-21(19-75-50-43(69)40(66)36(62)30(16-58)79-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)78-54-49(84-53-46(72)42(68)38(64)32(18-60)81-53)47(73)48(83-52-45(71)39(65)35(61)23(3)77-52)33(82-54)20-76-51-44(70)41(67)37(63)31(17-59)80-51/h21-54,58-74H,6-20H2,1-5H3/t21-,22+,23+,24-,25+,26-,27+,28+,29+,30-,31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47+,48+,49-,50-,51-,52+,53+,54+,55+,56+,57-/m1/s1

InChI Key

SUHZCFHVHYUSEP-AIDSYTDKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dioscorea cayenensis	Plant	KNApSAcK
Dioscorea nipponica	Plant	KNApSAcK
Dioscorea villosa	Plant	KNApSAcK
Smilax aristolochaefolia	Plant	KNApSAcK
Smilax aristolochiaefolia	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Furostane-skeleton
Diterpene glycoside
Oligosaccharide
22-hydroxysteroid
Diterpenoid
Hydroxysteroid
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-0.95	ALOGPS
logP	-3.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	445.44 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	283.45 m³·mol⁻¹	ChemAxon
Polarizability	128.95 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

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

163034772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sarsaparilloside (NP0052122)

MOL for NP0052122 (Sarsaparilloside)

3D MOL for NP0052122 (Sarsaparilloside)

3D SDF for NP0052122 (Sarsaparilloside)

3D-SDF for NP0052122 (Sarsaparilloside)

PDB for NP0052122 (Sarsaparilloside)

3D PDB for NP0052122 (Sarsaparilloside)

SMILES for NP0052122 (Sarsaparilloside)

INCHI for NP0052122 (Sarsaparilloside)

Structure for NP0052122 (Sarsaparilloside)

3D Structure for NP0052122 (Sarsaparilloside)