NP-MRD: Showing NP-Card for staphylionoside B (NP0028450)

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Record Information

Version

2.0

Created at

2021-06-19 20:20:24 UTC

Updated at

2021-06-29 23:55:15 UTC

NP-MRD ID

NP0028450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

staphylionoside B

Provided By

JEOL Database JEOL Logo

Description

staphylionoside B is found in Actinidia polygama , Equisetum ramosissimum, Euodia meliaefolia , Staphylea bumalda DC. and Strophioblachia fimbricalyx Boerl. staphylionoside B was first documented in 2005 (Yu, Q., et al.). Based on a literature review very few articles have been published on Debiloside C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122203D          

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     RDKit          3D

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M  END


  Mrv1652306192122203D          

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   -0.7415    3.1485   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6424   -1.5150    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.9988    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -2.3613    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.0516    4.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -1.0462    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -2.1255    5.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -3.3694    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -0.9213    5.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -2.6533    5.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -2.1294    5.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.3931    5.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.0719    3.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -3.1674    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    0.4840   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -0.2839   -3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -1.3377   -4.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.1787   -5.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.0302   -6.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    2.2974   -4.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.4464   -5.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    1.9546   -2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    4.2430   -2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    3.1582   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    3.0985   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 10  7  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  5  7  1  0  0  0  0
 18 17  1  0  0  0  0
  4  3  2  0  0  0  0
  3  2  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  1  0  0  0  0
  2 17  1  0  0  0  0
 25 26  1  0  0  0  0
  7  8  1  6  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 23 25  1  0  0  0  0
 14 16  1  6  0  0  0
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  5  6  1  1  0  0  0
  5  4  1  0  0  0  0
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  1 29  1  0  0  0  0
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 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
  6 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C(\[H])=C(/[H])[C@]2(O[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11+,12+,13+,14-,15+,16+,18+,19+/m0/s1

> <INCHI_KEY>
XZRJEYQBLXDNNU-NZFLOORKSA-N

> <FORMULA>
C19H34O9

> <MOLECULAR_WEIGHT>
406.472

> <EXACT_MASS>
406.220282675

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.881440254366034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,3E)-4-[(1R,2R,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.8235505783333337

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.808087319040109

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.131255940746776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737440428746381

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
99.10340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,3E)-4-[(1R,2R,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
    3.1908    0.1725    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0591    0.9693    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.3736    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -0.8047    3.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -1.9774    4.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0137   -3.1841    3.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -1.7506    4.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -1.4717    3.7936 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9828    0.4963   -2.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7118   -0.4273   -4.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.8040   -5.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4584    1.5584   -5.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4794    3.7613   -3.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    2.5159   -1.8655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7415    3.1485   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2225    0.9470    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0980    0.8602    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    1.7559    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6424   -1.5150    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9381   -3.3694    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0647   -2.1294    5.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2548   -3.1674    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8033   -0.2839   -3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8059   -0.0302   -6.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    2.2974   -4.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0291    1.9546   -2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    4.2430   -2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    3.1582   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    3.0985   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 18  1  0
 18 19  1  0
 19 20  1  0
 20 23  1  0
 10  7  1  0
 11 13  1  0
 13 14  1  0
 14  5  1  0
  5  7  1  0
 18 17  1  0
  4  3  2  0
  3  2  1  0
 27 28  1  0
  2  1  1  0
  2 17  1  0
 25 26  1  0
  7  8  1  6
 11 12  1  0
 21 22  1  0
  7  9  1  0
 10 11  1  0
 14 15  1  0
 23 25  1  0
 14 16  1  6
 25 27  1  0
  5  6  1  1
  5  4  1  0
 23 24  1  0
 20 21  1  0
 24 58  1  0
 23 57  1  6
 18 52  1  1
 21 54  1  0
 21 55  1  0
 20 53  1  1
 27 61  1  6
 28 62  1  0
 25 59  1  1
 26 60  1  0
 22 56  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  1
 13 46  1  0
 13 47  1  0
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  2 32  1  6
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  1 30  1  0
  1 31  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 12 45  1  0
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  9 40  1  0
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 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
  6 35  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       3.191   0.173   0.598  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.775  -0.017   0.064  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.870  -0.490   1.176  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.084   0.221   1.803  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.036  -0.226   2.910  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.079   0.905   3.817  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.510  -0.382   2.341  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.059   0.969   1.793  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.600  -1.374   1.155  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.486  -0.805   3.480  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.020  -1.977   4.337  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.014  -3.184   3.575  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.622  -1.751   4.902  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.579  -1.472   3.794  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.775  -1.240   4.496  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.411  -2.667   3.016  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.350   1.241  -0.468  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.389   1.097  -1.521  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.983   0.496  -2.673  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.039   0.329  -3.740  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.712  -0.427  -4.893  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.221  -0.804  -5.901  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.483   1.699  -4.207  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.458   1.558  -5.246  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.099   2.442  -3.021  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.479   3.761  -3.443  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.105   2.516  -1.865  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.742   3.148  -0.745  0.00  0.00           O+0
HETATM   29  H   UNK     0       3.592  -0.756   1.016  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.223   0.947   1.373  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.857   0.507  -0.206  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.802  -0.779  -0.724  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.032  -1.530   1.456  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.225   1.254   1.492  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.163   1.205   3.950  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.098   0.860   1.459  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.048   1.756   2.555  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.484   1.326   0.933  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.642  -1.515   0.846  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.061  -0.999   0.278  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.199  -2.361   1.376  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.648   0.052   4.149  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.465  -1.046   3.045  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.720  -2.126   5.168  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.938  -3.369   3.326  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.651  -0.921   5.619  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.325  -2.653   5.452  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.065  -2.129   5.068  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.744  -0.393   5.189  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.586  -1.072   3.782  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.255  -3.167   3.067  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.447   0.484  -1.159  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.803  -0.284  -3.390  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.192  -1.338  -4.519  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.501   0.179  -5.352  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.806  -0.030  -6.053  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.340   2.297  -4.619  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.867   2.446  -5.328  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.029   1.955  -2.703  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.688   4.243  -2.617  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.740   3.158  -2.143  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.086   3.099  -0.021  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1   17   32                                             
CONECT    3    4    2   33                                                  
CONECT    4    3    5   34                                                  
CONECT    5   14    7    6    4                                             
CONECT    6    5   35                                                       
CONECT    7   10    5    8    9                                             
CONECT    8    7   36   37   38                                             
CONECT    9    7   39   40   41                                             
CONECT   10    7   11   42   43                                             
CONECT   11   13   12   10   44                                             
CONECT   12   11   45                                                       
CONECT   13   11   14   46   47                                             
CONECT   14   13    5   15   16                                             
CONECT   15   14   48   49   50                                             
CONECT   16   14   51                                                       
CONECT   17   18    2                                                       
CONECT   18   27   19   17   52                                             
CONECT   19   18   20                                                       
CONECT   20   19   23   21   53                                             
CONECT   21   22   20   54   55                                             
CONECT   22   21   56                                                       
CONECT   23   20   25   24   57                                             
CONECT   24   23   58                                                       
CONECT   25   26   23   27   59                                             
CONECT   26   25   60                                                       
CONECT   27   18   28   25   61                                             
CONECT   28   27   62                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
    3.1908    0.1725    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.0170    0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8701   -0.4903    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.2210    1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -0.2255    2.9102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0795    0.9054    3.8167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -0.3824    2.3405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0591    0.9693    1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5999   -1.3736    1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -0.8047    3.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0196   -1.9774    4.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0137   -3.1841    3.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -1.7506    4.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -1.4717    3.7936 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7745   -1.2397    4.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -2.6672    3.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    1.2409   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    1.0974   -1.5206 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9828    0.4963   -2.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0388    0.3291   -3.7398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7118   -0.4273   -4.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214   -0.8040   -5.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829    1.6988   -4.2068 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4584    1.5584   -5.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0994    2.4425   -3.0211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4794    3.7613   -3.4435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    2.5159   -1.8655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7415    3.1485   -0.7451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925   -0.7563    1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    0.9470    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567    0.5071   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.7792   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318   -1.5300    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    1.2542    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    1.2047    3.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    0.8602    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483    1.7559    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    1.3263    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424   -1.5150    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.9988    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -2.3613    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.0516    4.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4646   -1.0462    3.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   -2.1255    5.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -3.3694    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511   -0.9213    5.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -2.6533    5.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -2.1294    5.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.3931    5.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5856   -1.0719    3.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -3.1674    3.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467    0.4840   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -0.2839   -3.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -1.3377   -4.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.1787   -5.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.0302   -6.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395    2.2974   -4.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.4464   -5.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0291    1.9546   -2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877    4.2430   -2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402    3.1582   -2.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    3.0985   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 18  1  0
 18 19  1  0
 19 20  1  0
 20 23  1  0
 10  7  1  0
 11 13  1  0
 13 14  1  0
 14  5  1  0
  5  7  1  0
 18 17  1  0
  4  3  2  0
  3  2  1  0
 27 28  1  0
  2  1  1  0
  2 17  1  0
 25 26  1  0
  7  8  1  6
 11 12  1  0
 21 22  1  0
  7  9  1  0
 10 11  1  0
 14 15  1  0
 23 25  1  0
 14 16  1  6
 25 27  1  0
  5  6  1  1
  5  4  1  0
 23 24  1  0
 20 21  1  0
 24 58  1  0
 23 57  1  6
 18 52  1  1
 21 54  1  0
 21 55  1  0
 20 53  1  1
 27 61  1  6
 28 62  1  0
 25 59  1  1
 26 60  1  0
 22 56  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  1
 13 46  1  0
 13 47  1  0
  4 34  1  0
  3 33  1  0
  2 32  1  6
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 12 45  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
  6 35  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₃₄O₉

Average Mass

406.4720 Da

Monoisotopic Mass

406.22028 Da

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,3E)-4-[(1R,2R,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,3E)-4-[(1R,2R,4R)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(C(\[H])=C(/[H])[C@]2(O[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3/b6-5+/t10-,11+,12+,13+,14-,15+,16+,18+,19+/m0/s1

InChI Key

XZRJEYQBLXDNNU-NZFLOORKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Actinidia polygama	Plant	KNApSAcK
Equisetum ramosissimum	LOTUS Database	35616633
Euodia meliaefolia	Plant	KNApSAcK
Staphylea bumalda	JEOL database	Yu, Q., et al, Chem. Pharm. Bull. 53, 800 (2005)
Strophioblachia fimbricalyx Boerl	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Megastigmane sesquiterpenoid
Ionone derivative
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Cyclohexanol
Oxane
Monosaccharide
Cyclitol or derivatives
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-0.87	ALOGPS
logP	-1.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-2.7	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	5	ChemAxon
Refractivity	99.1 m³·mol⁻¹	ChemAxon
Polarizability	41.88 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9364044

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11188960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu, Q., et al. (2005). Yu, Q., et al, Chem. Pharm. Bull. 53, 800 (2005). Chem. Pharm. Bull..

Showing NP-Card for staphylionoside B (NP0028450)

MOL for NP0028450 (staphylionoside B)

3D MOL for NP0028450 (staphylionoside B)

3D SDF for NP0028450 (staphylionoside B)

3D-SDF for NP0028450 (staphylionoside B)

PDB for NP0028450 (staphylionoside B)

3D PDB for NP0028450 (staphylionoside B)

SMILES for NP0028450 (staphylionoside B)

INCHI for NP0028450 (staphylionoside B)

Structure for NP0028450 (staphylionoside B)

3D Structure for NP0028450 (staphylionoside B)