NP-MRD: Showing NP-Card for everlastoside H (NP0038413)

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Record Information

Version

2.0

Created at

2021-06-20 21:06:37 UTC

Updated at

2021-06-30 00:11:11 UTC

NP-MRD ID

NP0038413

Secondary Accession Numbers

None

Natural Product Identification

Common Name

everlastoside H

Provided By

JEOL Database JEOL Logo

Description

Everiastoside H belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. everlastoside H is found in Helichrysum arenarium. everlastoside H was first documented in 2009 (Morikawa, T., et al.). Based on a literature review very few articles have been published on Everiastoside H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123063D          

 63 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123063D          

 63 66  0  0  0  0            999 V2000
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    2.8945   -0.7023   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -2.0096    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1264    2.6066   -2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    1.3522   -4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -0.0698   -3.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  2  0  0  0  0
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  5  6  2  0  0  0  0
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 14 23  1  0  0  0  0
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 21 19  1  0  0  0  0
 19 16  1  0  0  0  0
 16 15  1  0  0  0  0
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 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 17 18  1  0  0  0  0
  2  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  3 31  1  0  0  0  0
  5  4  1  0  0  0  0
  6 32  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35  5  1  0  0  0  0
  9 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 25 26  1  0  0  0  0
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 12 13  1  0  0  0  0
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 12 42  1  0  0  0  0
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 11 41  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0038413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([H])C(OC([H])([H])[H])=C([H])C4=C3C(=O)OC4([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O14/c1-30-8-2-7-5-31-19(29)12(7)9(3-8)33-21-18(28)16(26)14(24)11(35-21)6-32-20-17(27)15(25)13(23)10(4-22)34-20/h2-3,10-11,13-18,20-28H,4-6H2,1H3/t10-,11-,13-,14-,15+,16+,17-,18-,20-,21-/m1/s1

> <INCHI_KEY>
YJWWEQARGMFMKC-PLTSEJJTSA-N

> <FORMULA>
C21H28O14

> <MOLECULAR_WEIGHT>
504.441

> <EXACT_MASS>
504.147905582

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.40805879463077

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.972190245

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.397934627145816

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.891578116096465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
109.63970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
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 31  7  2  0
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 35  5  1  0
  9 29  1  0
 29 27  1  0
 27 25  1  0
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 11 10  1  0
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 25 26  1  0
 27 28  1  0
 29 30  1  0
 12 13  1  0
 16 17  1  0
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 11 12  1  0
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 31 61  1  0
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 29 59  1  1
 30 60  1  0
 12 42  1  0
 12 43  1  0
 11 41  1  6
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.806  -2.284   3.610  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.128  -1.360   2.767  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.693  -1.092   1.550  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.872  -1.663   1.052  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.312  -1.276  -0.206  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.601  -0.359  -0.950  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.432   0.213  -0.489  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.804   1.162  -1.235  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.509   0.743  -1.693  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.508   1.279  -0.826  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.832   0.964  -1.230  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.774   1.556  -0.164  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.154   1.355  -0.441  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.636   0.062  -0.073  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.884   0.038   1.331  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.439  -1.216   1.772  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.588  -1.142   3.294  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.318  -0.846   3.882  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.784  -1.485   1.089  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.316  -2.753   1.475  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.597  -1.463  -0.428  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.878  -1.612  -1.062  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.928  -0.169  -0.879  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.663  -0.276  -2.288  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.126   1.510  -2.639  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.408   1.085  -3.127  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.065   1.006  -3.619  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.284   1.625  -4.898  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.349   1.295  -3.122  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.258   0.684  -4.051  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.982  -0.151   0.780  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.268  -0.171  -2.229  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.884   0.518  -3.154  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.386  -0.957  -2.204  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.504  -1.696  -0.969  0.00  0.00           C+0
HETATM   36  H   UNK     0      -4.805  -1.919   3.871  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.231  -2.375   4.536  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.855  -3.275   3.148  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.446  -2.387   1.619  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.439  -0.355  -1.713  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.952  -0.127  -1.234  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.518   1.174   0.833  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.611   2.639  -0.112  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.894  -0.702  -0.335  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.715  -2.010   1.542  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.275  -0.341   3.586  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.946  -2.087   3.713  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.992  -0.058   3.405  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.519  -0.722   1.375  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.063  -2.915   0.863  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.009  -2.332  -0.750  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.719  -1.397  -2.004  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.616   0.676  -0.755  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.985   0.411  -2.497  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.126   2.607  -2.631  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.407   1.352  -4.072  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.194  -0.070  -3.792  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.515   1.407  -5.423  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.545   2.374  -3.150  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.175   0.850  -3.728  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.085   0.307   1.192  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.496  -2.765  -1.197  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.436  -1.409  -0.474  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   31                                                  
CONECT    4    3    5   39                                                  
CONECT    5    6    4   35                                                  
CONECT    6    5    7   32                                                  
CONECT    7   31    8    6                                                  
CONECT    8    7    9                                                       
CONECT    9   29   10    8   40                                             
CONECT   10   11    9                                                       
CONECT   11   25   10   12   41                                             
CONECT   12   13   11   42   43                                             
CONECT   13   12   14                                                       
CONECT   14   23   15   13   44                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   45                                             
CONECT   17   18   16   46   47                                             
CONECT   18   17   48                                                       
CONECT   19   21   16   20   49                                             
CONECT   20   19   50                                                       
CONECT   21   23   19   22   51                                             
CONECT   22   21   52                                                       
CONECT   23   14   21   24   53                                             
CONECT   24   23   54                                                       
CONECT   25   27   11   26   55                                             
CONECT   26   25   56                                                       
CONECT   27   29   25   28   57                                             
CONECT   28   27   58                                                       
CONECT   29    9   27   30   59                                             
CONECT   30   29   60                                                       
CONECT   31    7    3   61                                                  
CONECT   32   33    6   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34    5   62   63                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    9                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   14                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   35                                                            
CONECT   63   35                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

RDKit          3D

63 66  0  0  0  0  0  0  0  0999 V2000
   -3.8060   -2.2835    3.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -1.3603    2.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6926   -1.0923    1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718   -1.6626    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122   -1.2764   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011   -0.3588   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    0.2132   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039    1.1624   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    0.7427   -1.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5080    1.2789   -0.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8317    0.9636   -1.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7740    1.5561   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535    1.3549   -0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.0624   -0.0728 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8841    0.0383    1.3312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4387   -1.2161    1.7716 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5882   -1.1420    3.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.8458    3.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842   -1.4849    1.0891 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3155   -2.7534    1.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5973   -1.4633   -0.4279 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8783   -1.6123   -1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9275   -0.1687   -0.8787 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6633   -0.2760   -2.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    1.5095   -2.6388 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4077    1.0853   -3.1265 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    1.0065   -3.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2835    1.6245   -4.8977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487    1.2954   -3.1223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2582    0.6840   -4.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -0.1507    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2683   -0.1712   -2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8838    0.5177   -3.1544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864   -0.9566   -2.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5043   -1.6960   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -1.9187    3.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -2.3751    4.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8554   -3.2752    3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -2.3868    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -0.3552   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524   -0.1267   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    1.1736    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    2.6394   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -0.7023   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -2.0096    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -0.3409    3.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464   -2.0867    3.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920   -0.0584    3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194   -0.7223    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0626   -2.9148    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -2.3323   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7190   -1.3971   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161    0.6760   -0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    0.4105   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    2.6066   -2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    1.3522   -4.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -0.0698   -3.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150    1.4068   -5.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.3741   -3.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749    0.8501   -3.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853    0.3066    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4963   -2.7652   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363   -1.4087   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 32 33  2  0
  5  6  2  0
  3  2  1  0
 14 23  1  0
 23 21  1  0
 21 19  1  0
 19 16  1  0
 16 15  1  0
 15 14  1  0
 19 20  1  0
 21 22  1  0
 23 24  1  0
 17 18  1  0
  2  1  1  0
 31  7  2  0
  7  8  1  0
  7  6  1  0
  3 31  1  0
  5  4  1  0
  6 32  1  0
 32 34  1  0
 34 35  1  0
 35  5  1  0
  9 29  1  0
 29 27  1  0
 27 25  1  0
 25 11  1  0
 11 10  1  0
 10  9  1  0
 25 26  1  0
 27 28  1  0
 29 30  1  0
 12 13  1  0
 16 17  1  0
 14 13  1  0
 11 12  1  0
  9  8  1  0
 31 61  1  0
  4 39  1  0
 35 62  1  0
 35 63  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 14 44  1  1
 19 49  1  6
 20 50  1  0
 21 51  1  1
 22 52  1  0
 23 53  1  6
 24 54  1  0
 17 46  1  0
 17 47  1  0
 16 45  1  1
 18 48  1  0
  9 40  1  6
 25 55  1  1
 26 56  1  0
 27 57  1  6
 28 58  1  0
 29 59  1  1
 30 60  1  0
 12 42  1  0
 12 43  1  0
 11 41  1  6
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₁₄

Average Mass

504.4410 Da

Monoisotopic Mass

504.14791 Da

IUPAC Name

5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,3-dihydro-2-benzofuran-1-one

Traditional Name

5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3H-2-benzofuran-1-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(OC3=C([H])C(OC([H])([H])[H])=C([H])C4=C3C(=O)OC4([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C21H28O14/c1-30-8-2-7-5-31-19(29)12(7)9(3-8)33-21-18(28)16(26)14(24)11(35-21)6-32-20-17(27)15(25)13(23)10(4-22)34-20/h2-3,10-11,13-18,20-28H,4-6H2,1H3/t10-,11-,13-,14-,15+,16+,17-,18-,20-,21-/m1/s1

InChI Key

YJWWEQARGMFMKC-PLTSEJJTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Helichrysum arenarium	JEOL database	Morikawa, T., et al, Chem. Pharm. Bull. 57, 853 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Isobenzofuranone
Phthalide
Isocoumaran
Anisole
Alkyl aryl ether
Benzenoid
Oxane
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-1.5	ALOGPS
logP	-3	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.64 m³·mol⁻¹	ChemAxon
Polarizability	48.41 Å³	ChemAxon
Number of Rings	4	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44203417

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Morikawa, T., et al. (2009). Morikawa, T., et al, Chem. Pharm. Bull. 57, 853 (2009). Chem. Pharm. Bull..

Showing NP-Card for everlastoside H (NP0038413)

MOL for NP0038413 (everlastoside H)

3D MOL for NP0038413 (everlastoside H)

3D SDF for NP0038413 (everlastoside H)

3D-SDF for NP0038413 (everlastoside H)

PDB for NP0038413 (everlastoside H)

3D PDB for NP0038413 (everlastoside H)

SMILES for NP0038413 (everlastoside H)

INCHI for NP0038413 (everlastoside H)

Structure for NP0038413 (everlastoside H)

3D Structure for NP0038413 (everlastoside H)