NP-MRD: Showing NP-Card for 6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol (NP0026026)

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Record Information

Version

2.0

Created at

2021-06-19 17:59:32 UTC

Updated at

2021-06-29 23:51:19 UTC

NP-MRD ID

NP0026026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol

Provided By

JEOL Database JEOL Logo

Description

6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol is found in Solanum hispidum. 6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol was first documented in 2004 (Gonzalez, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119593D          

 95101  0  0  0  0            999 V2000
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   -4.3140    1.5086   -4.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 95101  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119593D          

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 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
 41 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
 21 66  1  0  0  0  0
 20 65  1  1  0  0  0
 16 60  1  6  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 18 61  1  6  0  0  0
 24 69  1  1  0  0  0
 25 70  1  0  0  0  0
 22 67  1  6  0  0  0
 23 68  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C1([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-30,34-37H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-,28+,29-,30+,31+,32-,33+/m0/s1

> <INCHI_KEY>
UJJOTHZQHRLIPY-ZNJQDCJFSA-N

> <FORMULA>
C33H54O8

> <MOLECULAR_WEIGHT>
578.787

> <EXACT_MASS>
578.381868699

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.92508069950694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-2-methyl-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-oloxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.3001944593333334

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.268364966848242

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.223952379429269

> <JCHEM_PKA_STRONGEST_BASIC>
-2.690990709370877

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
151.87800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-2-methyl-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-oloxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95101  0  0  0  0  0  0  0  0999 V2000
   -6.8330    0.6613   -5.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5224    0.4515   -4.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8544   -0.9049   -3.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065   -0.9205   -4.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261    0.2921   -3.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3140    1.5086   -4.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6239    1.5688   -3.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    0.1643   -2.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    1.0704   -2.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5275    0.6454   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.0434   -1.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0839    0.5984   -0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9631    1.0636    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    0.7402    1.7700 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0631    1.3613    3.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    0.5292    4.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3243   -0.5116    4.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -1.3753    5.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8263   -2.4854    5.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.5810    6.6985 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9734   -1.3919    7.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    0.5426    6.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3559    1.3647    7.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.4108    5.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0015    2.3443    4.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    1.3183    1.0972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7252    1.1279    1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419    1.8045    1.3422 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0927    1.4924    2.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    1.3615   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    1.5023   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    0.7909   -0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9165   -0.7393   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    1.1659   -1.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4587    0.8293   -2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    1.1714   -3.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    0.5455   -2.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163   -0.9977   -2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    1.1107   -3.3471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1950    0.3446   -4.4250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0658    0.9868   -5.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4205   -1.7098   -4.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -0.9248   -5.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -1.8526   -4.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7742    2.1453    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.6012    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.3446    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    0.0928    3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -1.8409    5.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.0770    5.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -2.9926    4.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -3.2314    6.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -0.1421    7.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -1.9672    8.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    0.1279    6.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    0.7346    8.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    2.0080    5.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    2.7897    5.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    2.4088    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    0.0649    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    1.5575    2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    2.8921    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432    1.9782    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    0.3276   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9843    1.9562   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    1.1097   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    2.5714   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547   -1.3152   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -1.0811   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -1.0389    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    2.2637   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    1.3900   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919   -0.2298   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    0.8376   -4.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    2.2638   -3.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -1.4950   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -1.2993   -3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.4241   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    2.1628   -3.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -0.6822   -4.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    2.0337   -5.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.4512   -6.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    0.9611   -6.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  1
  2  1  1  0
 11 10  1  0
 10  9  1  0
 39 37  1  0
 39  9  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  9  8  1  0
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 40 39  1  0
  2  7  1  0
 14 15  1  0
 28 27  1  0
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 32 34  1  0
 34 83  1  6
 26 14  1  0
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 14 13  1  0
 39 91  1  6
 13 12  1  0
  9 52  1  1
 34 12  1  0
 37 38  1  1
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 40 41  1  0
 32 31  1  0
 32 26  1  0
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 12 11  1  0
 37 36  1  0
 36 35  1  0
 30 28  1  0
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 37 11  1  0
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 24 25  1  0
 22 23  1  0
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 22 24  1  0
 16 24  1  0
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  7  6  1  0
 28 29  1  0
  5  8  1  0
 20 21  1  0
 18 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  1
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  7 50  1  0
  7 51  1  0
 30 76  1  0
 30 77  1  0
 28 74  1  6
 27 72  1  0
 27 73  1  0
 31 78  1  0
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 14 59  1  1
 13 57  1  0
 13 58  1  0
 12 56  1  1
 36 86  1  0
 36 87  1  0
 35 84  1  0
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 33 80  1  0
 33 81  1  0
 33 82  1  0
 10 53  1  0
 10 54  1  0
 40 92  1  6
 38 88  1  0
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 38 90  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 21 66  1  0
 20 65  1  1
 16 60  1  6
 19 62  1  0
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 19 64  1  0
 18 61  1  6
 24 69  1  1
 25 70  1  0
 22 67  1  6
 23 68  1  0
 29 75  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      -6.833   0.661  -5.615  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.522   0.452  -4.130  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.854  -0.905  -3.885  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.407  -0.921  -4.372  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.626   0.292  -3.853  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.314   1.509  -4.160  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.624   1.569  -3.597  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.415   0.164  -2.433  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.360   1.070  -2.123  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.528   0.645  -0.912  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.123   1.043  -1.353  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.084   0.598  -0.520  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.963   1.064   0.936  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.209   0.740   1.770  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.063   1.361   3.051  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.418   0.529   4.021  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.324  -0.512   4.401  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.804  -1.375   5.412  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.826  -2.485   5.630  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.540  -0.581   6.699  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.973  -1.392   7.733  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.550   0.543   6.387  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.356   1.365   7.551  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.042   1.411   5.230  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.002   2.344   4.898  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.470   1.318   1.097  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.725   1.128   1.969  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.942   1.805   1.342  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.093   1.492   2.122  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.173   1.361  -0.099  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.917   1.502  -0.959  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.669   0.791  -0.363  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.917  -0.739  -0.396  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.379   1.166  -1.183  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.459   0.829  -2.697  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.172   1.171  -3.471  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.070   0.546  -2.818  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.016  -0.998  -2.936  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.421   1.111  -3.347  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.195   0.345  -4.425  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.066   0.987  -5.801  0.00  0.00           C+0
HETATM   42  H   UNK     0      -7.373   1.603  -5.763  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.927   0.700  -6.227  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.466  -0.147  -5.996  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.475   0.476  -3.587  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.868  -1.117  -2.808  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.420  -1.710  -4.368  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.407  -0.925  -5.468  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.934  -1.853  -4.039  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.045   2.548  -3.849  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.556   1.528  -2.503  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.796   2.063  -1.947  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.844   1.184  -0.013  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.620  -0.425  -0.701  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.105   2.147  -1.361  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.120  -0.495  -0.502  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.774   2.145   0.972  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.085   0.601   1.402  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.318  -0.345   1.885  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.512   0.093   3.583  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.878  -1.841   5.050  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.776  -2.077   5.992  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.044  -2.993   4.683  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.468  -3.231   6.345  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.466  -0.142   7.091  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.682  -1.967   8.074  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.439   0.128   6.154  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.171   0.735   8.276  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.907   2.008   5.544  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.216   2.790   5.741  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.321   2.409   1.040  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.927   0.065   2.148  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.572   1.558   2.967  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.804   2.892   1.375  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.843   1.978   1.740  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.538   0.328  -0.118  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.984   1.956  -0.536  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.145   1.110  -1.957  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.701   2.571  -1.087  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.055  -1.315  -0.051  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.151  -1.081  -1.410  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.760  -1.039   0.231  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.294   2.264  -1.138  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.279   1.390  -3.159  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.692  -0.230  -2.842  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.269   0.838  -4.511  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.069   2.264  -3.507  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.886  -1.495  -2.565  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.158  -1.299  -3.980  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.858  -1.424  -2.385  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.286   2.163  -3.633  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.832  -0.682  -4.511  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.387   2.034  -5.797  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.670   0.451  -6.540  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.024   0.961  -6.136  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    7   45                                             
CONECT    3    4    2   46   47                                             
CONECT    4    5    3   48   49                                             
CONECT    5    6    4   40    8                                             
CONECT    6    5    7                                                       
CONECT    7    2    6   50   51                                             
CONECT    8    9    5                                                       
CONECT    9   10   39    8   52                                             
CONECT   10   11    9   53   54                                             
CONECT   11   10   55   12   37                                             
CONECT   12   13   34   11   56                                             
CONECT   13   14   12   57   58                                             
CONECT   14   15   26   13   59                                             
CONECT   15   14   16                                                       
CONECT   16   15   24   17   60                                             
CONECT   17   18   16                                                       
CONECT   18   17   20   19   61                                             
CONECT   19   18   62   63   64                                             
CONECT   20   18   22   21   65                                             
CONECT   21   20   66                                                       
CONECT   22   23   20   24   67                                             
CONECT   23   22   68                                                       
CONECT   24   25   22   16   69                                             
CONECT   25   24   70                                                       
CONECT   26   71   14   27   32                                             
CONECT   27   28   26   72   73                                             
CONECT   28   27   30   29   74                                             
CONECT   29   28   75                                                       
CONECT   30   28   31   76   77                                             
CONECT   31   32   30   78   79                                             
CONECT   32   34   31   26   33                                             
CONECT   33   32   80   81   82                                             
CONECT   34   32   83   12   35                                             
CONECT   35   34   36   84   85                                             
CONECT   36   37   35   86   87                                             
CONECT   37   39   38   36   11                                             
CONECT   38   37   88   89   90                                             
CONECT   39   37    9   40   91                                             
CONECT   40    5   39   41   92                                             
CONECT   41   40   93   94   95                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  202    0
END

RDKit          3D

95101  0  0  0  0  0  0  0  0999 V2000
   -6.8330    0.6613   -5.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5224    0.4515   -4.1297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8544   -0.9049   -3.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065   -0.9205   -4.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261    0.2921   -3.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3140    1.5086   -4.1595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6239    1.5688   -3.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4148    0.1643   -2.4334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    1.0704   -2.1226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5275    0.6454   -0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    1.0434   -1.3527 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0839    0.5984   -0.5201 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9631    1.0636    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    0.7402    1.7700 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0631    1.3613    3.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    0.5292    4.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3243   -0.5116    4.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -1.3753    5.4118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8263   -2.4854    5.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396   -0.5810    6.6985 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9734   -1.3919    7.7334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    0.5426    6.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3559    1.3647    7.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    1.4108    5.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0015    2.3443    4.8975 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    1.3183    1.0972 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7252    1.1279    1.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9419    1.8045    1.3422 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0927    1.4924    2.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    1.3615   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    1.5023   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6687    0.7909   -0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9165   -0.7393   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    1.1659   -1.1832 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4587    0.8293   -2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    1.1714   -3.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    0.5455   -2.8185 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163   -0.9977   -2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    1.1107   -3.3471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1950    0.3446   -4.4250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0658    0.9868   -5.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3730    1.6028   -5.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    0.7001   -6.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4656   -0.1473   -5.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4753    0.4763   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8683   -1.1171   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4205   -1.7098   -4.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -0.9248   -5.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -1.8526   -4.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0454    2.5479   -3.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561    1.5280   -2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    2.0627   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8440    1.1843   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -0.4251   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049    2.1468   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -0.4947   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742    2.1453    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854    0.6012    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -0.3446    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118    0.0928    3.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -1.8409    5.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.0770    5.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -2.9926    4.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -3.2314    6.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -0.1421    7.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -1.9672    8.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    0.1279    6.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707    0.7346    8.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    2.0080    5.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    2.7897    5.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208    2.4088    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    0.0649    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    1.5575    2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    2.8921    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432    1.9782    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382    0.3276   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9843    1.9562   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    1.1097   -1.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0547   -1.3152   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1508   -1.0811   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602   -1.0389    0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    2.2637   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    1.3900   -3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919   -0.2298   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    0.8376   -4.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    2.2638   -3.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8856   -1.4950   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -1.2993   -3.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580   -1.4241   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    2.1628   -3.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -0.6822   -4.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    2.0337   -5.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    0.4512   -6.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235    0.9611   -6.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  1
  2  1  1  0
 11 10  1  0
 10  9  1  0
 39 37  1  0
 39  9  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  9  8  1  0
  5 40  1  0
 40 39  1  0
  2  7  1  0
 14 15  1  0
 28 27  1  0
 26 71  1  6
 32 34  1  0
 34 83  1  6
 26 14  1  0
 11 55  1  6
 14 13  1  0
 39 91  1  6
 13 12  1  0
  9 52  1  1
 34 12  1  0
 37 38  1  1
 27 26  1  0
 40 41  1  0
 32 31  1  0
 32 26  1  0
 34 35  1  0
 12 11  1  0
 37 36  1  0
 36 35  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₈

Average Mass

578.7870 Da

Monoisotopic Mass

578.38187 Da

IUPAC Name

(2S,3R,4R,5S,6S)-2-methyl-6-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S,18'S,19'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-oloxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C1([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])[C@]4([H])O[C@@]5(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21[H]

InChI Identifier

InChI=1S/C33H54O8/c1-16-6-11-33(38-15-16)17(2)26-25(41-33)14-22-20-13-24(40-30-29(37)28(36)27(35)18(3)39-30)23-12-19(34)7-9-31(23,4)21(20)8-10-32(22,26)5/h16-30,34-37H,6-15H2,1-5H3/t16-,17-,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-,28+,29-,30+,31+,32-,33+/m0/s1

InChI Key

UJJOTHZQHRLIPY-ZNJQDCJFSA-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
Solanum hispidum	JEOL database	Gonzalez, M., et al, J. Nat. Prod. 67, 938 (2004)

Chemical Taxonomy

Classification

Not classified

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	2.36	ALOGPS
logP	3.3	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	151.88 m³·mol⁻¹	ChemAxon
Polarizability	66.93 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Gonzalez, M., et al. (2004). Gonzalez, M., et al, J. Nat. Prod. 67, 938 (2004). J. Nat. Prod..

Showing NP-Card for 6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol (NP0026026)

MOL for NP0026026 (6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol)

3D MOL for NP0026026 (6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol)

3D SDF for NP0026026 (6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol)

3D-SDF for NP0026026 (6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol)

PDB for NP0026026 (6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol)

3D PDB for NP0026026 (6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol)

SMILES for NP0026026 (6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol)

INCHI for NP0026026 (6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol)

Structure for NP0026026 (6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol)

3D Structure for NP0026026 (6alpha-O-beta-D-quinovopyranosyl-(25S)-5alpha-spirostan-3beta-ol)