NP-MRD: Showing NP-Card for Rathbunioside R2 (NP0025801)

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Record Information

Version

1.0

Created at

2021-06-19 17:49:36 UTC

Updated at

2021-06-29 23:50:58 UTC

NP-MRD ID

NP0025801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rathbunioside R2

Provided By

JEOL Database JEOL Logo

Description

Rathbunioside R2 is found in Asterias rathbuni. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on rathbunioside R2 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119493D          

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  7 54  1  6  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
 31 86  1  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 22 73  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  4 49  1  1  0  0  0
  2 45  1  1  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
 17 68  1  0  0  0  0
 33 89  1  1  0  0  0
 36 92  1  6  0  0  0
 37 93  1  0  0  0  0
 38 94  1  1  0  0  0
 39 95  1  0  0  0  0
 40 96  1  6  0  0  0
 41 97  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 12 62  1  0  0  0  0
 19 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]4(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O9/c1-16(2)24(41-29-28(38)27(37)23(35)15-40-29)7-6-17(3)21-13-22(34)26-19-12-25(36)32(39)14-18(33)8-11-31(32,5)20(19)9-10-30(21,26)4/h16-29,33-39H,6-15H2,1-5H3/t17-,18+,19-,20+,21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,32+/m1/s1

> <INCHI_KEY>
QUFRHILJEYKJJI-QNOBMSCSSA-N

> <FORMULA>
C32H56O9

> <MOLECULAR_WEIGHT>
584.791

> <EXACT_MASS>
584.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
65.65692797752271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8R,10R,11S,12S,14R,15R)-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,7,8,12-tetrol

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.453440836333332

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.077437569218326

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208473674083564

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6743043981777505

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
152.2483

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8R,10R,11S,12S,14R,15R)-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,7,8,12-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
   -6.0050   -0.6673    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -0.5131    1.7618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6979   -1.6499    2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -0.4785    0.9309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3614    0.6657   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    2.0582    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    3.2217   -0.4573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5267    4.5340    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    3.1942   -1.2196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6727    4.3288   -2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    4.5361   -2.5009 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1400    4.4737   -3.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    3.3885   -1.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9878    3.4915   -1.3811 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8553    3.7652   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    3.7293   -2.3348 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7218    4.8955   -1.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    2.4087   -1.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4552    1.3269   -2.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    2.3256   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826    0.9763   -0.7861 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0721    1.0264   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    0.6323    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    0.7669    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    2.1604   -0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2501    3.2132    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    2.1709   -0.6603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4837    1.8498    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    1.8705    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1974    4.0553   -3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    5.5096   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    5.2005   -4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    2.4973   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6186    3.0298   -3.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8795    1.5138   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    2.4435   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    3.1405   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509    0.1862   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    0.1569   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194   -0.3931    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    1.2625    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    0.5767    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329   -0.0299   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    2.9013    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    3.3598    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    4.1950    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6327   -4.7681    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -6.0430   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -3.5088   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -3.9726    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0
 21 20  1  0
  7  8  1  0
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 25 18  1  0
  2  3  1  0
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 26 78  1  0
 26 79  1  0
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 13 63  1  6
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 10 59  1  0
 10 60  1  0
  9 58  1  6
  7 54  1  6
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  8 57  1  0
 31 86  1  0
 31 87  1  0
 31 88  1  0
 22 73  1  0
  6 52  1  0
  6 53  1  0
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  5 51  1  0
  4 49  1  1
  2 45  1  1
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  3 46  1  0
  3 47  1  0
  3 48  1  0
 17 68  1  0
 33 89  1  1
 36 92  1  6
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 35 90  1  0
 35 91  1  0
 12 62  1  0
 19 69  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.005  -0.667   0.904  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.746  -0.513   1.762  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.698  -1.650   2.791  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.438  -0.479   0.931  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.361   0.666  -0.098  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.391   2.058   0.538  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.174   3.222  -0.457  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.527   4.534   0.260  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.815   3.194  -1.220  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.673   4.329  -2.276  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.165   4.536  -2.501  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.140   4.474  -3.885  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.491   3.389  -1.738  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.988   3.491  -1.381  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.855   3.765  -2.622  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.361   3.729  -2.335  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.722   4.896  -1.601  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.766   2.409  -1.628  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.455   1.327  -2.542  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.282   2.326  -1.386  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.683   0.976  -0.786  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.072   1.026  -0.466  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.883   0.632   0.467  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.372   0.767   0.263  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.953   2.160  -0.302  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.250   3.213   0.801  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.417   2.171  -0.660  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.484   1.850   0.533  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.007   1.871   0.156  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.429   3.197  -0.498  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.321   4.339   0.534  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.323  -1.716   0.210  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.054  -2.359   0.396  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.986  -1.555  -0.096  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.288  -2.181   0.072  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.365  -3.508  -0.682  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.609  -4.160  -0.423  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.786  -4.418  -0.252  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.784  -5.603  -1.065  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.121  -3.689  -0.376  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.166  -4.538   0.127  0.00  0.00           O+0
HETATM   42  H   UNK     0      -6.139   0.188   0.236  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.898  -0.723   1.537  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.971  -1.577   0.295  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.831   0.424   2.325  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.676  -2.633   2.309  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.811  -1.561   3.427  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.577  -1.617   3.443  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.600  -0.367   1.633  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.168   0.572  -0.835  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.445   0.531  -0.679  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.374   2.194   1.005  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.663   2.123   1.352  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.943   3.107  -1.236  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.430   5.409  -0.385  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.927   4.694   1.157  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.574   4.509   0.586  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.844   2.269  -1.816  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.098   5.276  -1.939  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.197   4.055  -3.199  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.161   5.510  -2.117  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.338   5.200  -4.319  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.404   2.497  -2.383  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.126   4.341  -0.706  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.619   3.030  -3.401  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.603   4.755  -3.023  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.871   3.797  -3.304  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.691   4.973  -1.619  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.880   1.514  -3.397  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.822   2.443  -2.336  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.642   3.140  -0.748  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.551   0.186  -1.535  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.315   0.157  -0.103  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.119  -0.393   0.779  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.212   1.262   1.303  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.885   0.577   1.226  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.033  -0.030  -0.412  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.833   2.901   1.765  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.321   3.360   0.964  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.826   4.195   0.582  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.252   1.354  -1.380  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.655   2.549   1.357  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.708   0.852   0.924  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.591   1.669   1.059  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.195   1.040  -0.534  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.706   4.526   0.858  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.881   4.091   1.441  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.704   5.289   0.149  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.925  -2.551   1.470  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.056  -1.497  -0.305  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.495  -2.316   1.141  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.307  -3.328  -1.762  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.518  -5.048  -0.822  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.633  -4.768   0.777  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.637  -6.043  -0.874  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.351  -3.509  -1.434  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.965  -3.973   0.137  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    4    1    3   45                                             
CONECT    3    2   46   47   48                                             
CONECT    4    5    2   32   49                                             
CONECT    5    6    4   50   51                                             
CONECT    6    7    5   52   53                                             
CONECT    7    9    8    6   54                                             
CONECT    8    7   55   56   57                                             
CONECT    9    7   10   30   58                                             
CONECT   10   11    9   59   60                                             
CONECT   11   13   10   12   61                                             
CONECT   12   11   62                                                       
CONECT   13   14   30   11   63                                             
CONECT   14   15   27   13   64                                             
CONECT   15   16   14   65   66                                             
CONECT   16   18   15   17   67                                             
CONECT   17   16   68                                                       
CONECT   18   16   20   25   19                                             
CONECT   19   18   69                                                       
CONECT   20   21   18   70   71                                             
CONECT   21   20   22   23   72                                             
CONECT   22   21   73                                                       
CONECT   23   21   24   74   75                                             
CONECT   24   25   23   76   77                                             
CONECT   25   27   24   18   26                                             
CONECT   26   25   78   79   80                                             
CONECT   27   25   14   28   81                                             
CONECT   28   27   29   82   83                                             
CONECT   29   30   28   84   85                                             
CONECT   30   31   13   29    9                                             
CONECT   31   30   86   87   88                                             
CONECT   32    4   33                                                       
CONECT   33   40   34   32   89                                             
CONECT   34   35   33                                                       
CONECT   35   36   34   90   91                                             
CONECT   36   38   35   37   92                                             
CONECT   37   36   93                                                       
CONECT   38   40   36   39   94                                             
CONECT   39   38   95                                                       
CONECT   40   33   38   41   96                                             
CONECT   41   40   97                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   29                                                            
CONECT   85   29                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   33                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  202    0
END

RDKit          3D

97101  0  0  0  0  0  0  0  0999 V2000
   -6.0050   -0.6673    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -0.5131    1.7618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6979   -1.6499    2.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -0.4785    0.9309 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3614    0.6657   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    2.0582    0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    3.2217   -0.4573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5267    4.5340    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    3.1942   -1.2196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6727    4.3288   -2.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    4.5361   -2.5009 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1400    4.4737   -3.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    3.3885   -1.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9878    3.4915   -1.3811 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8553    3.7652   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    3.7293   -2.3348 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7218    4.8955   -1.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    2.4087   -1.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4552    1.3269   -2.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    2.3256   -1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826    0.9763   -0.7861 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0721    1.0264   -0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    0.6323    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717    0.7669    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    2.1604   -0.3020 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2501    3.2132    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    2.1709   -0.6603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4837    1.8498    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071    1.8705    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292    3.1971   -0.4982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3211    4.3394    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226   -1.7159    0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -2.3590    0.3959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9858   -1.5548   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -2.1812    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -3.5082   -0.6818 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6092   -4.1595   -0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -4.4184   -0.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7836   -5.6025   -1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -3.6891   -0.3760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1656   -4.5382    0.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387    0.1882    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977   -0.7233    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -1.5766    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    0.4238    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757   -2.6330    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.5614    3.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5775   -1.6174    3.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -0.3669    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1681    0.5718   -0.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.5312   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    2.1941    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    2.1229    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9433    3.1071   -1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305    5.4093   -0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    4.6943    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737    4.5090    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    2.2692   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0978    5.2764   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974    4.0553   -3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    5.5096   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    5.2005   -4.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    2.4973   -2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    4.3413   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    3.0298   -3.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035    4.7545   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8714    3.7966   -3.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909    4.9730   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795    1.5138   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218    2.4435   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    3.1405   -0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5509    0.1862   -1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152    0.1569   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194   -0.3931    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    1.2625    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    0.5767    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329   -0.0299   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    2.9013    1.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    3.3598    0.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    4.1950    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.3540   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    2.5494    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    0.8516    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5907    1.6688    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949    1.0403   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    4.5261    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    4.0908    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    5.2894    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9252   -2.5515    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0556   -1.4966   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948   -2.3157    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -3.3283   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181   -5.0483   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -4.7681    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368   -6.0430   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -3.5088   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -3.9726    0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0
 21 20  1  0
  7  8  1  0
 25 27  1  0
 30 31  1  1
 18 16  1  0
 21 22  1  0
 16 15  1  0
  7  6  1  0
 14 15  1  0
  6  5  1  0
 27 14  1  0
  4  5  1  0
 20 18  1  0
  4  2  1  0
 25 24  1  0
  2  1  1  0
 25 18  1  0
  2  3  1  0
 27 28  1  0
  4 32  1  0
 14 13  1  0
 16 17  1  0
 30 13  1  0
 30 29  1  0
 29 28  1  0
 13 11  1  0
 11 10  1  0
  9 10  1  0
 30  9  1  0
 23 21  1  0
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 38 36  1  0
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 35 34  1  0
 34 33  1  0
 36 37  1  0
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 14 64  1  1
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  8 56  1  0
  8 57  1  0
 31 86  1  0
 31 87  1  0
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 22 73  1  0
  6 52  1  0
  6 53  1  0
  5 50  1  0
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  4 49  1  1
  2 45  1  1
  1 42  1  0
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  3 47  1  0
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 35 90  1  0
 35 91  1  0
 12 62  1  0
 19 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₆O₉

Average Mass

584.7910 Da

Monoisotopic Mass

584.39243 Da

IUPAC Name

(1S,2R,5S,7R,8R,10R,11S,12S,14R,15R)-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,7,8,12-tetrol

Traditional Name

(1S,2R,5S,7R,8R,10R,11S,12S,14R,15R)-2,15-dimethyl-14-[(2R,5S)-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,7,8,12-tetrol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]4(O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C32H56O9/c1-16(2)24(41-29-28(38)27(37)23(35)15-40-29)7-6-17(3)21-13-22(34)26-19-12-25(36)32(39)14-18(33)8-11-31(32,5)20(19)9-10-30(21,26)4/h16-29,33-39H,6-15H2,1-5H3/t17-,18+,19-,20+,21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,32+/m1/s1

InChI Key

QUFRHILJEYKJJI-QNOBMSCSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Asterias rathbuni	JEOL database	Ivanchina, N. V., et al, J. Nat. Prod. 64, 945 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Tetrahydroxy bile acid, alcohol, or derivatives
Steroidal glycoside
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
6-hydroxysteroid
3-beta-hydroxysteroid
15-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
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	1.45	ALOGPS
logP	1.45	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	152.25 m³·mol⁻¹	ChemAxon
Polarizability	65.66 Å³	ChemAxon
Number of Rings	5	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

9072464

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10897201

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Ivanchina, N. V., et al. (2001). Ivanchina, N. V., et al, J. Nat. Prod. 64, 945 (2001). J. Nat. Prod..

Showing NP-Card for Rathbunioside R2 (NP0025801)

MOL for NP0025801 (Rathbunioside R2)

3D MOL for NP0025801 (Rathbunioside R2)

3D SDF for NP0025801 (Rathbunioside R2)

3D-SDF for NP0025801 (Rathbunioside R2)

PDB for NP0025801 (Rathbunioside R2)

3D PDB for NP0025801 (Rathbunioside R2)

SMILES for NP0025801 (Rathbunioside R2)

INCHI for NP0025801 (Rathbunioside R2)

Structure for NP0025801 (Rathbunioside R2)

3D Structure for NP0025801 (Rathbunioside R2)