NP-MRD: Showing NP-Card for (2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol (NP0281150)

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Record Information

Version

2.0

Created at

2022-09-09 07:19:05 UTC

Updated at

2022-09-09 07:19:05 UTC

NP-MRD ID

NP0281150

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol

Description

Tropeoside B2 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. (2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol is found in Allium atroviolaceum. Based on a literature review very few articles have been published on Tropeoside B2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209192D          

 51 57  0  0  1  0            999 V2000
    4.3853   -3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060   -4.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9260   -4.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147   -5.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0834   -5.9025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5720   -6.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634   -5.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9321   -6.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747   -5.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9547   -5.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0621   -2.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -3.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -3.3865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0035   -4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -3.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -3.4181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9624   -3.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -3.7084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3616   -4.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -2.9006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6968   -2.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -2.3515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4653   -1.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.6103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1014   -2.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 15 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  1  0  0  0
  4 33  1  1  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END

     RDKit          3D

113119  0  0  0  0  0  0  0  0999 V2000
    2.4147    1.5733    1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    0.3818    0.6633 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7610    0.8642   -0.1614 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1837    0.6532   -1.6040 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1074    0.2982   -2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560    0.5300   -1.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4871   -0.0783   -1.5579 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0161    0.2945   -2.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034    1.0390   -2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1412    1.0100   -1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3935    1.7864   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7571    2.3874   -0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1264    2.2388   -0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9421    1.9394    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958    0.4514    0.4972 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9390   -0.1351    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2511   -1.0688    1.2682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4378   -2.3451    0.7997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4407   -3.0511    1.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8093   -2.4833    1.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7357   -3.0252    1.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7146   -0.9927    1.2189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7231   -0.3938   -0.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4786   -0.6069    1.9814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5294   -0.9696    3.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7712    0.1422   -0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0070   -1.3129   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428    0.4347   -0.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7941   -0.0451    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    0.4009    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686    0.0314   -0.0652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2668   -1.4417   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -0.4599   -1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219   -0.2183   -0.3331 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2602   -1.4813    0.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    0.5331   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133    0.7683    0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750    1.5633   -0.6149 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5305    2.8815   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    1.9386    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0434    0.9011    0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6391    0.0896   -0.1531 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1603   -1.1882   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033   -2.0352    0.6864 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3122   -3.2652    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713   -1.3603    1.8591 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3970   -2.3334    2.5452 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6229   -0.3424    1.3257 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7755    0.7501    2.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    0.0768   -0.0399 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6989    1.3214   -0.3265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601    2.0889    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913    2.3634    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338    1.3480    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -0.3513    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.9145    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    1.5209   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.6756   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    1.0682   -3.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845    1.6255   -1.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4420   -1.2047   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    0.9746   -3.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807   -0.5977   -3.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    1.6592   -3.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2284    1.0866   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    2.5757   -2.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6069    3.5100   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5513    2.6282   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153    2.1086    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705    2.4749    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894    0.0096    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281   -1.1213    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114   -4.0899    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3067   -3.1584    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0379   -2.7827    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5679   -3.3257    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6472   -0.6338    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8968   -1.0303   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4471    0.5229    1.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4264   -0.8708    3.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883   -1.9175   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647   -1.4012   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3921   -1.6499   -1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    1.5578   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439   -1.1260    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    0.4656    1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -0.1016    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605    1.5027    1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388   -1.8055    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -1.8461   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -1.9197    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -1.7140   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    1.4639   -1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -0.0547   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -0.2512    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    1.1612    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483    1.0060   -1.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    3.3134   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297    2.7764   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763    3.5906   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    2.4936    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277    2.6950   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4238    0.4251   -1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6212   -2.9899    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0966   -3.9178    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9369   -0.9447    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154   -2.5966    2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6290   -0.8032    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9274    1.6054    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5231   -0.6322   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483    1.5545   -1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 36 34  1  0
 34 35  1  1
 34 33  1  0
 33  4  1  0
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 31  6  1  0
 28  7  1  0
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 39100  1  0
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  4 57  1  6
  5 58  1  0
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 40101  1  0
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 42103  1  6
 44104  1  6
 45105  1  0
 45106  1  0
 45107  1  0
 46108  1  1
 47109  1  0
 48110  1  6
 49111  1  0
 50112  1  6
 51113  1  0
M  END


  Mrv1652309092209192D          

 51 57  0  0  1  0            999 V2000
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    4.4669   -3.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0030   -1.8731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6173   -3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4147   -5.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0834   -5.9025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5720   -6.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634   -5.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9321   -6.7489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7747   -5.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9547   -5.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0621   -2.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350   -3.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358   -3.3865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0035   -4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525   -3.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4367   -3.6768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -3.4181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9624   -3.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458   -3.7084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3616   -4.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9134   -2.9006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6968   -2.6419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -2.3515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4653   -1.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.6103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1014   -2.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 15 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  1  0  0  0
  4 33  1  1  0  0  0
 33 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0281150

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O13/c1-17(15-47-34-33(45)31(43)29(41)19(3)49-34)8-11-38(46)18(2)28-26(51-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)50-35-32(44)30(42)25(40)16-48-35/h6,17-19,21-35,39-46H,7-16H2,1-5H3/t17-,18+,19-,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35+,36+,37+,38+/m1/s1

> <INCHI_KEY>
DUJRFLRNALOUEO-YXMRYKPZSA-N

> <FORMULA>
C38H62O13

> <MOLECULAR_WEIGHT>
726.901

> <EXACT_MASS>
726.419042056

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.75919597214394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
0.5975704259999988

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.100017322726258

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.58479120567952

> <JCHEM_PKA_STRONGEST_BASIC>
-2.750475270740414

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999995

> <JCHEM_REFRACTIVITY>
182.56830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.086  -7.296   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.998  -8.536   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.529  -8.367   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.441  -9.608   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.822 -11.018   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.734 -12.259   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      17.292 -11.188   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.673 -12.598   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.379  -9.947   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.849 -10.116   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.716  -4.302   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.039  -5.779   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.576  -5.296   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.427  -6.321   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.740  -7.829   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.965  -5.838   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.815  -6.863   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.647  -6.380   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.797  -7.405   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.259  -6.922   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.408  -7.947   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.572  -5.414   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.034  -4.932   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.422  -4.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.735  -2.882   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.960  -4.873   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.189  -3.848   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24                                                            
CONECT   26   15   10   27   28                                             
CONECT   27   26                                                            
CONECT   28   26    7   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    6    3   32                                             
CONECT   32   31                                                            
CONECT   33    4   34                                                       
CONECT   34   33    2   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂O₁₃

Average Mass

726.9010 Da

Monoisotopic Mass

726.41904 Da

IUPAC Name

(2R,3S,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6S,7S,8R,9S,12S,13R,14R,16R)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-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=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C38H62O13/c1-17(15-47-34-33(45)31(43)29(41)19(3)49-34)8-11-38(46)18(2)28-26(51-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)50-35-32(44)30(42)25(40)16-48-35/h6,17-19,21-35,39-46H,7-16H2,1-5H3/t17-,18+,19-,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35+,36+,37+,38+/m1/s1

InChI Key

DUJRFLRNALOUEO-YXMRYKPZSA-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
Allium atroviolaceum	LOTUS Database	35616633

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
22-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
Delta-5-steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Tetrahydrofuran
Cyclic alcohol
Hemiacetal
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	0.6	ChemAxon
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	182.57 m³·mol⁻¹	ChemAxon
Polarizability	79.76 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

23338936

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566261

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol (NP0281150)

MOL for NP0281150 ((2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

3D MOL for NP0281150 ((2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

3D SDF for NP0281150 ((2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

3D-SDF for NP0281150 ((2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

PDB for NP0281150 ((2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

3D PDB for NP0281150 ((2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

SMILES for NP0281150 ((2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

INCHI for NP0281150 ((2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

Structure for NP0281150 ((2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)

3D Structure for NP0281150 ((2r,3s,4s,5s,6r)-2-[(2r)-4-[(1s,2s,4s,6s,7s,8r,9s,12s,13r,14r,16r)-6,16-dihydroxy-7,9,13-trimethyl-14-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-6-yl]-2-methylbutoxy]-6-methyloxane-3,4,5-triol)