NP-MRD: Showing NP-Card for (1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate (NP0199014)

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Record Information

Version

2.0

Created at

2022-09-04 17:34:48 UTC

Updated at

2022-09-04 17:34:48 UTC

NP-MRD ID

NP0199014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate

Description

(1S,2S,4S,5S,6S,9S,10S,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-4-yl acetate 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. (1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate is found in Holothuria nobilis. Based on a literature review very few articles have been published on (1S,2S,4S,5S,6S,9S,10S,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]Icos-11-en-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042219342D          

 49 55  0  0  1  0            999 V2000
    1.4651    4.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    4.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    3.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.5760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0847    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    2.1412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9304    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    2.0406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8733    2.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    1.8394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8332    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    0.9793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0558    0.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    0.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0975   -0.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3263   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -1.4660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9830   -2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -1.2678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3813   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246   -0.4752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9237   -0.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    1.1806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.7230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9359   -0.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    1.4824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0468    0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -0.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.0923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0094    1.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.5511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6418    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    1.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4935    2.1722    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  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
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 41 47  1  6  0  0  0
 39 48  1  0  0  0  0
  5 48  1  0  0  0  0
 35 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
   -5.1425   -2.7489    2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0021   -1.2924    2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -0.4330    3.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -0.8488    1.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403    0.4968    1.4664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4218    0.7301    1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.6294    0.7969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0595    2.0279    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.2312    0.9522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5515    0.2022    2.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    0.8714    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771    0.4913    0.4693 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9851    0.3369    0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610   -0.6307    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4667    1.7249    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   -0.0165   -0.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7607   -0.8527   -0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9636   -0.3296   -0.7517 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5288   -1.1241   -1.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5878   -0.3305   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030   -0.4492   -1.2656 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9130    0.0056   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745    0.2923   -0.0246 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1794   -0.0613    0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -0.2474    0.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4195    0.5945    1.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541   -0.7574   -1.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -0.4420   -1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130   -0.5705   -0.3155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9455   -1.9636    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.2133   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.0860   -1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268    0.4489   -1.5869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7870    1.8030   -1.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    0.0896   -0.3017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8114   -1.3065   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983   -2.3260   -0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290   -1.4010   -0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -0.1715   -0.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6248   -0.2035   -2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1500    0.1264   -0.3297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7142    1.3760   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1712    1.2634   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2708   -0.2233   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3579   -0.3988    1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5029   -0.8011   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0929   -0.7833   -0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    0.7427   -0.0378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8725    2.0383   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2033   -3.2381    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3285   -2.9595    4.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9555   -3.1304    2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5125    1.1886    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    1.7171    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -0.0059    2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    2.1130   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    2.7633    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    2.3790    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413   -1.2569    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721   -0.6619    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863    0.8644    2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6696    1.9900    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.6677    2.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    1.4195   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946   -1.1031    2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9108   -0.0834    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0872   -1.4209    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    2.4552    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    2.0301    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8921    1.6577    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    0.9100   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    0.6907   -1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2670    0.7490   -2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9339   -0.7004   -3.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7763   -1.5320   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8088    0.7559   -2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530    1.3752   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7180   -0.8456    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145   -1.2750    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8906    0.4080    2.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -0.4990   -2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -1.8448   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -1.1690   -2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.6095   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -2.2092    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180   -2.2911    0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -2.6415   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270    0.0752   -2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -0.1787   -2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    2.0181   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6533   -0.2500   -2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -1.1484   -2.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2024    0.7189   -2.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2330    0.2971    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7952    1.3053   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825    2.3078   -0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8773    1.5876   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3080    1.8764    0.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7699   -1.2412    1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4422   -0.4502    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9775    0.5194    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9244   -1.5587   -0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2842   -1.2477   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2396    0.0335   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    2.2397   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  1
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 44 47  1  0
 39 48  1  0
 48 49  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 48  5  1  0
 25 18  1  0
 35  7  1  0
 48 35  1  0
 31  9  1  0
 47 41  1  0
 29 12  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  1
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  6
 14 65  1  0
 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  6
 27 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 32 88  1  0
 33 89  1  6
 34 90  1  0
 40 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  1
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 49105  1  0
 18 72  1  6
 20 73  1  0
 20 74  1  0
 21 75  1  1
 22 76  1  0
 23 77  1  6
 24 78  1  0
 25 79  1  1
 26 80  1  0
M  END


  Mrv1652309042219342D          

 49 55  0  0  1  0            999 V2000
    1.4651    4.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    4.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    4.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    3.2407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958    2.5760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0847    2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    2.1412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9304    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3767    2.0406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8733    2.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6921    2.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144    1.8394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8332    1.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    0.9793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0558    0.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    0.1193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0975   -0.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3263   -0.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7542   -1.4660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9830   -2.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -1.2678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3813   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246   -0.4752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9237   -0.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6590    0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    1.1806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    0.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    0.7230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9359   -0.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    1.4824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0468    0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -0.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.0923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0094    1.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.5511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6418    0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -0.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    1.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4935    2.1722    0.0000 O   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
  9 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  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
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 41 47  1  6  0  0  0
 39 48  1  0  0  0  0
  5 48  1  0  0  0  0
 35 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0199014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=C[C@H](O)[C@@]22C(=O)O[C@@](C)([C@H]3CCC(C)(C)O3)[C@@]12O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O12/c1-18(38)46-26-16-34(7)19-9-10-22-32(4,5)24(47-29-28(42)27(41)21(39)17-45-29)12-14-33(22,6)20(19)15-23(40)36(34)30(43)49-35(8,37(26,36)44)25-11-13-31(2,3)48-25/h15,19,21-29,39-42,44H,9-14,16-17H2,1-8H3/t19-,21-,22+,23+,24+,25-,26+,27+,28-,29+,33-,34+,35+,36-,37+/m1/s1

> <INCHI_KEY>
FZHZACZDNVSIST-GKCWLZOCSA-N

> <FORMULA>
C37H56O12

> <MOLECULAR_WEIGHT>
692.843

> <EXACT_MASS>
692.377177243

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.63359122599405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5S,6S,9S,10S,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-4-yl acetate

> <JCHEM_LOGP>
1.5379305236666654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.424092304765239

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.8164503586414

> <JCHEM_PKA_STRONGEST_BASIC>
-3.25722522308925

> <JCHEM_POLAR_SURFACE_AREA>
181.44

> <JCHEM_REFRACTIVITY>
173.17830000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,6S,9S,10S,13S,16S,18R)-6-[(2R)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.735   8.393   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.372   7.677   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.070   8.499   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.307   6.049   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.419   4.808   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.892   5.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.775   3.997   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.470   5.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.303   3.809   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.230   5.039   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.759   4.851   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.360   3.434   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.889   3.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.307   4.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.458   3.740   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.490   1.828   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.171   1.780   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.620   0.223   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.115  -0.147   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      15.542  -1.627   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.474  -2.737   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.902  -4.216   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.980  -2.367   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.912  -3.476   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.553  -0.887   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.058  -0.517   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.563   0.598   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.035   0.786   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.433   2.204   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.444   1.103   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.905   2.392   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.978   1.162   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.449   1.350   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.614  -0.274   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.848   2.767   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.821   1.227   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.754  -0.335   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.348   0.777   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.465   2.039   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.018   2.731   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.302   1.029   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.198   1.375   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.991   0.055   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.981  -1.107   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.243  -1.990   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.235  -2.454   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.437  -0.506   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.392   3.269   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.921   4.055   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   35                                             
CONECT    8    7                                                            
CONECT    9    7   10   31                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25                                                            
CONECT   27   16   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   12   30   31                                             
CONECT   30   29                                                            
CONECT   31   29    9   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    7   36   48                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41   48                                             
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46   47                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   44   41                                                       
CONECT   48   39    5   35   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,4S,5S,6S,9S,10S,13S,16S,18R)-6-[(2R)-5,5-Dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0,.0,.0,]icos-11-en-4-yl acetic acid	Generator

Chemical Formula

C₃₇H₅₆O₁₂

Average Mass

692.8430 Da

Monoisotopic Mass

692.37718 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](CC[C@]4(C)C3=C[C@H](O)[C@@]22C(=O)O[C@@](C)([C@H]3CCC(C)(C)O3)[C@@]12O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C37H56O12/c1-18(38)46-26-16-34(7)19-9-10-22-32(4,5)24(47-29-28(42)27(41)21(39)17-45-29)12-14-33(22,6)20(19)15-23(40)36(34)30(43)49-35(8,37(26,36)44)25-11-13-31(2,3)48-25/h15,19,21-29,39-42,44H,9-14,16-17H2,1-8H3/t19-,21-,22+,23+,24+,25-,26+,27+,28-,29+,33-,34+,35+,36-,37+/m1/s1

InChI Key

FZHZACZDNVSIST-GKCWLZOCSA-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
Holothuria nobilis	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
Steroidal glycoside
Steroid lactone
Steroid ester
12-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
Steroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
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	1.54	ChemAxon
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	173.18 m³·mol⁻¹	ChemAxon
Polarizability	75.63 Å³	ChemAxon
Number of Rings	7	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

162948160

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate (NP0199014)

MOL for NP0199014 ((1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate)

3D MOL for NP0199014 ((1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate)

3D SDF for NP0199014 ((1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate)

3D-SDF for NP0199014 ((1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate)

PDB for NP0199014 ((1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate)

3D PDB for NP0199014 ((1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate)

SMILES for NP0199014 ((1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate)

INCHI for NP0199014 ((1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate)

Structure for NP0199014 ((1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate)

3D Structure for NP0199014 ((1s,2s,4s,5s,6s,9s,10s,13s,16s,18r)-6-[(2r)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-16-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-oxapentacyclo[10.8.0.0²,⁹.0⁵,⁹.0¹³,¹⁸]icos-11-en-4-yl acetate)